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FULL-POTENTIAL PROGRAM PACKAGE"LMTART" USER`s MANUAL

1. 4500010 950000 50000 9 Atom 4 1 5000 1 5000 1 5000 0 PRINTOUT 2 of sorts according to lattice group found 2 SORT 1 the following atoms are equivalent Atom 1 00000 400 00000E400 00000E400 1 Atom 2 1 0000 1 0000 1 0000 i Ni2 SORT 2 the following atoms are equivalent Atom 3 50000 90000 50000 9 Atom 4 1 5000 1 5000 1 5000 1 20 PRINTOUT 3 of sorts read from input data file INIFILE 3 SORT 1 the following atoms are equi val ent Atom 1 Q0000E 00 00000E400 00000E400 1 SORT 2 the following atoms are equi valent A1 Atom 2 1 0000 1 0000 1 0000 i Ni2 SORT 3 the following atoms are equivalent Atom 3 50000 50000 50000 40 Atom 4 1 5000 1 5000 1 5000 0 Warning message from MAKEGRP IL is not necessarily true that sorting due to lattice group printout 2 above gives exact classification of atoms over different sorts since sorting was done according to Znuc and symmetry operations This sorting does not take into account the difference caused by e g magnetic structure However since sorting read from INIFILE printout 3 is different from printout 2 it is recommended to check input IS iatom array Group elements discovered for lattice 12 Cubic rotational system is selected C MakeGRP finished CPU 81000 CUR MAX mem Mb 587 587 The determination of the crystal gr
2. POTENTI AL 10086 234978347 i KINETIC ENERGY 6467 1129527701 COULOMB ENERGY 12561 859875033 54 y EXCH CORR ENERGY 277 19736022872 HUBBARD ENERGY 00000000000000EF 00 i 5 TOTAL ENERGY 371 9442824916 B K KOKK KKK KKK KKK KKK KKK KKK K KKK KKK KKK KKK KKK KKK K KKK KKK KKK 9 18 Evaluating Forces The evaluation of forces program FORCES see source file forces f is the next step at the iteration Note that the Hellmann Feynmann forces are not accurate and large incomplete basis set corrections must be taken into account See the description of the input parameter npfr in the INIFILE CALCULATED FORCES AT THE CENTERS OF ATOMS gt Position gt 00000E 00 00000E 00 00000E 00 for Nil FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000 00 CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E400 HF CR FORCE Fx 0000000 00 Fy 0000000E 00 Fz 0000000E400 Position gt 1 0000 1 0000 1 0000 for Ni2 Kr FORCE Fx 0000000 00 Fy 0000000E400 Fz 0000000 00 CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 HF CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 Position gt 50000 50000 50000 for 0 FORCE Fx 0000000 00 Fy 0000000E400 Fz 0000000 00 CR FORCE Fx 0000000 00 Fy 0000000E400 Fz 0000000 00 HF CR FORCE Fx 0000000 00 Fy 0000000
3. The whole self consistent looping is switched on This normally includes preparation of structural data files calculation of energy bands integration over BZ charge density construction evaluation of total energy forces and preparation of the new charge density for the next iteration 13 e L mto Bare default Unscreened original LMTO LMTART uses unscreened long range LMTO representation as originally formulated in Ref 1 Screened Screened tight binding short ranged LMTO The screening is done for every k point by inverting the structure constants matrix It has no advantages nor fast neither more accurate comparing to the Bare LMTO key but a short range tight binding Hamil tonian can be withdrawn in this regime The latter is helpful for building the tight binding parametrization of the energy bands RSpace Screened tight binding short range LMTO where the screening is done by in verting the structure constants matrix in the real space Less stable procedure comparing to the previous option especially for multiple kappa basis sets However the real space Hamiltonian can be most readily produced in this way e FulPot ASA Atomic sphere approximation will be used in the calculation Less accurate proce dure PLW default Full potential plane wave representation is used in the calculation Most accurate procedure Tight binding mode To run tight binding mode hoppings integrals must be s
4. 0 0 0 0 0 301 0 0 1 0 0 0 0 0 0 0 0 140 0 0 1 0 0 0 1 2 1 2 0 162 0 0 1 0 0 0 0 0 0 0 0 301 0 0 1 0 0 0 0 0 0 4 0 140 0 0 1 0 0 0 0 162 0 0 1 0 0 0 141 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below e Scheme Only option Bands is available at the moment e Units eV or Ry input units for the energies in this file are available Specify either eV or Ry e Y Harm The input can be given either in spherical or in cubic harmonics representation e If input harmonics are different from the setting of Y Harm set this key to convert hoppings to the proper representaiton e Format can be either real or complex e Check Symmetry of the hopping integrals can be checked option perform or avoided option avoid Performing symmetry checking can be extremely slow if many hopping integrals are calculated 14 2 lt SECTION TBAS gt Tight Binding Basis This section describes tight binding orbitals and the local coordinate systems in which the tight binding orbitals are given Suppose the goal is to find the hoppings between Nil 1 3d x2 y2 state and O 3 2p z states for the antiferromagnetic NiO There are Ntbs 2 states to work with One first describes the pointers to to the orbitals keyword hState Second one choices the coordinate system for this orbital There are two systems one is input system an
5. Control Parameters The second section in the INIFILE is lt SECTION CTRL gt It contains control parameters informa tion All the parameters in this section are optional if certain keyword is not present it will take its default value In the sample INIFILE above the only opened keyword is FulPot which has the value PLW This sets full potential plane wave based calculation of the electronic structure The full set of keywords which can be opened in this section is given below SECTI ON CTRL gt CONTROL PARAMETERS Lift SCF set Struc Bands SCF Lmto Bare set Bare Screened Rspace Ful Pot PLW set ASA J PLW FTB RadPot Rel ax set Relax RelaxP Froze FrcPul set none fast full e Lift Struc Calculate structural data files then stop This includes structure constants of the LMTO method Setting Lift Struc is useful if the structural information is necessary for a number of jobs which will be executed spontaneoulsly If this is the case one first runs the job with Lift Struc to prepare structural information and then runs LMTART with the self consistent mode Bands default for RU NM 405 Calculate structural data files and make one calculation of the energy bands This is useful if energy bands are necessary to calculate and store in one of the output files No BZ integration is performed and the new charge density is not constructed SCF default for RUNMODE scf
6. are also allowed but the expressions in brackets cannot contain special functions listed above Expressions are separated by commas and at the end any comment only after is allowed No letter case sensitivity is assumed Look also at some comments in the Imtart run calc f file Some simple examples are lt SECTION TRAN gt Primitive Translations for the hexagonal lattice 1 0 0 0 0 0 Ax Ay Az lt note for the comment 1 2 sqrt 3 2 0 0 Bx By Bz lt which is only allowed 0 0 0 0 1 0 Cx Cy Cz lt when ICALC 1 lt SECTION BASS gt Basis in the hexagonal lattice 0 0 0 0 0 0 Zn 1 2 1 2 sqrt 3 1 2 Zn 30 lt SECTION STRN gt Example of simple rotation of the coordinate system cos pi 4 sin pi 4 0 0 sin pi 4 cos pi 4 0 0 0 0 0 0 1 00 lt SECTION STRN gt Example of tetragonal strain c a 1 10 conserving the volume 1 10 1 3 0 0 0 1 10 1 3 0 0 0 1 10 2 3 0 give up the calculator use standard READ 1 statement e strn switch for taking care of the charge density plane waves expansion in the presence of strain 1 default a sphere in reciprocal lattice which selects plane waves to expand the charge density will be distorted to some ellipsoid if the strain matrix specified below is not unit matrix This is useful for the distortions like strains changing b a c a ratio etc because if one always chooses a sp
7. 400 4 000000 0000000E 00 EF TOS DOS 8000000 26 00000 0000000E 00 EF TOS DOS 1 600000 42 37689 66 42424 EF TOS DOS 1 284228 38 11820 2 898284 EF TOS DOS 1 140727 36 36411 5 198598 EF TOS DOS 9304977 27 41325 64 96339 EF TOS DOS 9979959 32 70743 48 18848 EF TOS DOS 9849082 31 46928 92 5479 TOS 05 9905879 32 3694 43 94401 TOS 05 9872609 31 98831 310 8193 EF TOS DOS 9872927 31 99996 363 5218 EF TOS DOS 9872928 32 00000 363 4976 EF TOS 005 9872928 32 00000 363 4976 TUP DUP 16 00000 181 7488 TDN DDN 16 00000 181 7488 MM TUP TDN 1936229E 11 Calculated average square of electron velocities lt Vx 2 gt 3803598 lt Vy 2 gt 3803598 o V 2 3803598 Ux 2 1901799 o Uy 2 1901799 lt Uz 2 gt 1901799 lt Dx 2 gt 1901799 lt Dy 2 gt 1901799 lt Dz 2 gt 1901799 Calculated bare plasma frequencies in eV om p x 2 666093 omp y 2 666093 omp z 2 666093 om u x 1 885212 om u ys 1 885212 omu z 1 885212 om d x 1 885212 om d ys 1 885212 om d zs 1 885212 of fully filled bands 15 input 13 of bands crossing Ff 2 input Energy bands at the Gamma point for spin up states are 14305 65657 16735 30967 30967 47174 47174 41905 471905 471907 49391 59754 59754 93269 94406 94438 94438 1 0128 1 0128 1 2738 1 5068 1 8952 1 8952 2 3293 2 3316 2
8. Sasa 2 611683 for Nil MI 320 Smt 2 179000 Sasa 2 611683 for Ni2 Nrad 228 Smt 1 783000 Sasa 2 191055 for 0 MakeSMT finished CPU 98000 CUR MAX Mb 587 587 9 5 Generating FFT Grid The following output contains the information about the FFT grid XXXX MakeFFT started CPU 98000 CUR mem Mb 587 587 Start building fast Fourier transform grid Optimal FFT divisions nfftg for LDA 28 28 2 of points of the FFT grid within MTS 11920 of points of the FFT grid in the INT 10032 44 Total of FFT points generated 21952 Sum MI5 IMI 21952 MakeFFT finished CPU 19 420 CUR MAX mem Mb 680 587 9 6 Generating Plane Waves Next numbers of plane waves for representing pseudocharge density and pseudopotential are gener ated MakePLW started CPU 19 420 CUR MAX mem Mb 680 587 Start building plane waves Number of plane waves to be used 2502 Plane wave energy cutoff will be 70 85462 Ry Reciprocal lattice sphere radius 10 61838 20114 Fast Fourier transform divisions 28 28 28 Orthorombicity optimizator gives 28 28 28 MakePLW finished CPU 23 080 CUR MAX mem Mb 2 00 2 00 9 7 Building Reading Input Charge Density MakeSCF makes input charge density file if SCSFILE is not found If SCSFILE exists it will be read by this subroutine MakeSCF started CPU 23 080 CUR MAX mem Mb 2
9. 00 2 00 Start building initial charge density Charge checking 28 000 27 991 for Nil u a4 savrasov atomdat den ni Charge checking 28 000 27 991 for Ni2 ula4 savrasov atomdat den ni Charge checki ng 8 0000 1 9975 for 0 u a4 savrasov atomdat den Charge in elementary cell must be 12 00000 Charge found in elementary cell 11 98322 Renormalization of the density is 1 000233 Charge in the interstitial region 4 102908 Start reading SCFFILE Plane waves olde 2502 news 2502 coinciding 2502 MakeSCF finished CPU 89 560 CUR MAX mem Mb 2 00 MakeSCF makes input charge density file if SCSFILE is not found If SCSFILE exists it will be read by this subroutine 45 9 8 Making P seudoHankel Functions MakeHAN Start making pseudoHankel functions Position Basis Nplw Mee 214 pem 486 NUES 802 Basis Nplw Bc 3 274 pes 486 802 Npl w 0 2502 1 2502 132312 335 2302 4 2502 Uu 2502 V 6 2502 Position Basis Nplw 274 Us 486 Mk 802 Basis Nplw rus 274 pe 486 802 Npl w 0 2502 1 2502 9502 4 2502 2502 ES NALE 2509 Position Basis M0IV 500 228 844 Basis 1 d 500 844 started 00000E400 Ecut Ry 15 6 22 6 32 1 Ecut Ry 15 6 22 6 32 1 Ecut Ry 10 9 10 10 10 10 10 10 1 0000 Ecut Ry 1525 22 6
10. 1 0177 Uy ghi 21020 92340 1 1365 Position 1 5000 1 5000 1 5000 for 0 Basis Nplw Ecut Ry RH S H S GH S RH S Ekape 100 99864 1 0001 844 344 99604 99110 Basis Nplw Ecut Ry RH S H S GH S RH S Ekap 1 00 Miet 500 23 1 99589 1 0003 Up Bdge 34 4 99314 99612 l Nplw Ecut Ry RH S H S GH S RH S I 0 250 qoom 99998 1 00000 ql 250 70 9 99965 1 0006 M rk Ae 99787 1 0014 050 10 9 949222 98928 250 10 9 91931 97144 2502 10 9 95642 1 0177 We Gee 2502 30 9 92340 1 1365 MakeHAN finished CPU 90 470 CUR MAX mem Mb 9 9 Preparing Fourier Transform for pseudoLM T Os MakeTE started CPU 90 470 CUR MAX mem Mb Start preparing Fourier transform for pseudoLMTOs of k4G terms in Fourier sums 154 Brillouin zone radius calculated 8660254 20114 101555 sphere radius estimated 4 330127 20114 Teilor s cutoff energy estimated 11 7829 Ry X XXX MakeTE finished CPU 90 470 CUR MAX mem Mb 9 10 Generating k grid MakeTTR started CPU 90 470 CUR MAX mem Mb Start preparing mesh of k points 47 K points generated for main valence panel 13 MakeTTR finished CPU 90 570 CUR MAX mem Mb 2 00 5 31 9 11 Preparing Structure Constants Structure constants for the unscreened LMTOs are calculated in strmsh f
11. 2 Natom LmaxB 1 2 Natom Nkap The charge density and the potential complex 16 are both allocated as Nrad 1 Nsym Natom Nspin Here Nrad is the number of radial points of the order 300 400 Nsym is 2 2 The energy bands real 8 are stored in the array of the size Ndim Nspin Kmax Npan where Ndim is the dimension of the LMTO Hamiltonian and K max is the number of k points The size of the Hamiltonian and the overlap matrices both complex 16 is Ndim Nspin 2 To estimate the needed memory in bytes multiply size of the complex array by 16 and real array by 8 57 11 ERROR MESSAGES Generally two kind of errors exist in the program warning messages when the program does not terminate and the error messages when the program terminates Normally warning messages mean that the program can either correct the problem itself or the problem is not important for the execution The error messages always mean that the program can give a wrong result if the input files will not be corrected 11 1 Errors connected with input Some input data can be easily checked like the number of atoms which is read from different input files If there is a mismatch in the input a corresponding message is printed and execution is terminated 11 2 Errors connected with iterative procedures A number of iterational procedures is programmed inside the LMTART package in order to find the Fermi energy or the Ee v
12. 32 7 Ecut Ry 15 6 22 6 32 1 Ecut Ry 10 9 10 10 10 10 10 10 50000 Ecut Ry 23 1 34 4 Ecut Ry 2344 34 4 lt gt lt CC wo O C wo CC lt gt CPU 89 500 00000 00 5 H S 99847 99587 99327 RH S H S 99425 33182 98969 MI 5 H S 1 00000 99993 99951 99786 99324 98314 96501 1 0000 RH S H S 99841 99587 909321 RH S H S 99425 00187 90969 RH S H S 1 00000 99993 99951 99786 99324 98314 96501 50000 RH S I 5 99864 99604 5 H S 09589 99314 CUR MAX mem Mb 2 00 uM 3 1 00000E400 for Nil GH S RH S Ekap 100 1 0001 99796 99031 GH S RH S Ekap 1 00 1 0002 99597 9056 p l p l GH S RH S 1 0000 99988 99955 1 0028 1 0096 99208 94102 1 0000 GH S RH S Ekap 100 1 0001 99796 99031 GH S RH S Ekap 1 00 1 0002 4 09597 98567 for Ni2 p l p l GH 5 RH S 1 0000 09988 99955 1 0028 1 0096 99208 94102 90000 GH S RH S Ekap 100 1 0001 99170 GH S RH S Ekap 1 00 1 0003 99612 46 for 0 0 1 p l l Nplw Ecut Ry RH S H S GH S IRH S o 250 70 9 99998 1 00000 ql 0250 10 9 49965 1 0006 moot 250 10 9 997181 1 0014 gr 2502 70 9 99222 98928 4 0500 10 9 91931 97144 o5 2502 10 9 95642
13. 3316 2 4169 2 5123 2 5123 2 5159 2 8389 2 8389 2 9061 2 9061 3 3645 3 6251 3 625 3 6334 3 1516 4 4229 4 4229 4 9384 5 1360 5 1360 5 4295 5l 5 4295 5 4799 9461 1 0788 1 1043 1 1048 1 1048 Energy bands at the Gamma point for spin dn states are 14305 65657 16735 30967 30967 47174 47114 41905 471905 471907 49391 59754 59754 93269 94406 94438 94438 1 0128 1 0128 1 2738 1 5068 1 8952 1 8952 2 3293 2 3316 2 3316 2 4169 2 5123 2 5123 2 5159 2 8389 2 8389 2 9061 2 9061 3 3645 3 6257 3 625 3 6334 3 1516 4 4229 4 4229 4 9384 5 1360 5 1360 5 4295 5 4295 5 4199 6 9461 1 0788 1 1043 1 1048 1 1048 LR information of fully filled bands nff 8 LR information of bands crossing EF nef 13 XXXX BZint finished CPU 202 76 CUR MAX mem Mb 9 15 Constructing Charge Density 6 28 When the charge density is calculated program RHOFUL see source file rhoful f the following output lines allow to check for the correct normalization If it is more the a few per cent more in the ASA something is going wrong If overlap matrix is not positive define or the ghos bands occur the renormalization coefficient can strongly deviate from unity Watch out then for the mistakes in the INIFILE XXXX FULT RHO started CPU 202 16 CUR mem Mb Valence charge in whole elementary cell must be 32 00000 Valence charge found via fourier transform is 32 07829 Renormali
14. 44 25 45 25 10 11 12 13 14 15 16 17 18 19 operation operation operation operation operation operation operation operation operation operation operation operation operation operation operation 72 46 25 22 C operation 4 25 23 C operation 48 25 24 KOVFILE for describing the hexagonal rotational system is listed below All the expressions must be recognizable by the CALC facility see the description of the calculator in the chapter describing STRFILE Hexagonal rotations are given after Kovalev Note the difference between the present and Kovalev numbering which is given by a second column Notations are the following e U equivalent operation e A arbitrary rotation along X Y Z except Z axe e Z rotation along Z e I inversion e C combination 24 total of elements in the Hexagonal group Operation equivalent 1 Z Operation rotations along 7 2 element 01 3 1 Operation 3 2 pi 13 7 operation 4 7 operation 5 4 pi 3 7 operation 6 5501 3 A operation 10 p 1 0 0 73 A operation 9 50 L 3 2 1 2 0 A operation 1 2 tsqrt 3 2 0 A operation 1 0 1 0 A operation 12 p 1 2 sqrt 3 2 0 A operation 11 p 5411 3 12 4112 1 operation 13 C operation 14 13 2 E operati
15. LMTO basis set Mnu 3 33 0 0 choice of Enu s Enu 50000 50000 50000 Dnu 1 0000 2 0000 3 0000 In each of the following lines only LmaxB 1 first numbers will be read For instance if L maxB 2 and you define something for the f states this information will be ignored Mqn see atomdat Imt files for their default values 4 4 3 main quantum numbers for s p d states 22 e Bas see atomdat Imt files for their default values 1 1 1 0 0 basis set either 1 if the state is included in basis or 0 Since LmaxB 2 for Ni the only first 3 numbers are read others are ignored e Mnu see atomdat Imt files for their default values 3 3 3 0 0 choice of for each state it may be 0 is taken from the Eny line and fixed throughout the iterations 1 De is taken from the Dny line and fixed throughout the iterations Ee are adjusted to these D 2 Es is found as the energy of the bound state inside the atomic sphere Advisable for the states which are semicore like but treated as bands in the main valence panel If the bound state cannot be found the eigenvalue is lying in the continious spectrum the Ee will be fixed according to De l 1 3 Ee is adjusted throughout the iterations to the center of gravity of the occupied band from the band structure calculation at the first iteration however the De from the Dny line is used and Eny ignored Durin
16. Szx Szy 577 STRAIN MATRIX 00000E 00 Rxx Rxy Rxz 00000E 00 Ryx Ryy Ryz 1 0000 Rzx Rzy 22 SYMMETRY GROUP RECIPROCAL LATTICE 1 5000 Glx Gly 012 50000 62x 62 022 50000 63x 63 63z BRILLOUIN ZONE 1 5000 K1x Kly 12 50000 2x 2V 22 50000 I Kx K3y K3z 40 SECTI ON DI RS HIGH SYMMETRY LINES ndir 0 of directions in 82 Cell Volume 248 9615 Primitive translations positions of atoms in the basis reciprocal lattice vectors and the Brillouin zone data are given after taking into account b a and c a ratios and after applying the strain matrix The data in direct space are given in the units of lattice parameter the data in reciprocal space are 29 3 given in units 75 The cell volume cel is printed in 9 2 Finding Crystal Group After INIFILE and STRFILE are read LMTART determines crystal group The following printout is produced MakeGRP started CPU 43000 CUR MAX mem Mb 000E 00 000E 00 Start analyzing crystal group frominput data Rotational systems gt Cubic Hexagonal Pure lattice group 96 16 Operations with atoms 12 2 Classifying atoms over different sorts PRINTOUT 1 of sorts according to input nuclear charges 2 SORT 1 the following atoms are equivalent Atom 1 Q00000E 00 00000E400 00000E400 Nil Atom 2 1 0000 1 0000 1 0000 MI2 SORT 2 the following atoms are equi valent Atom 3
17. actual binding energy of the given state in the atomic calculation Use notations like 3 0 0 0 23 possibility is provided that semicore states from different atoms belong to the same panel and are therefore allowed to hybridize Ind order to do this one should indicate the same tail energy for those states Semicore states with different tail energies are treated as independent During the iterations Ee s for the semicore states are chosen to be the binding energies for the spherical part of the potential for a given iteration 6 7 SECTION OUTS Output Controls Next optional section describes output data files which can be withdrawn after the calculation is finished This section is present in the INIFILE only to provide some compatibility with the previ ous NMT versions of the program Setting RUNMODE information which has been discussed in the section RUNNING LMTART now completely substitutes opening lt SECTION OUTS gt In the CUSTOM or regime one can use this section to produce the output from the LMTART You can also read content of this section to learn more about the files which can be withdrawn from the LMTART An example of opening this section and the meaning of keywords is provided below SECTI ON OUTS gt OUTPUT CONTROLS iCon ConFileznio con structure constants iFtr T FtrFileznio ftr screened constants 195151 ScrFileznio scr scratch storage iBnd BndFile nio bnd b
18. after the execution ii decide whether the execution was OK or some mistake occurs iii if it was OK rename nio scf to nio scs and nio out nio ouO if it was not OK remove bad output nio scf and nio out correct input data and start the job again This always allows to keep the switches iScf U and iOut U lt SECTION FFTS gt FFT Grids nal section FFTS contains different grid information You can change the number of k points All parameters have their own default values A full set of parameters and their meaning is explained below lt SEC Nf ul Nat E Broa Efer Ndi v Ndi v Ndi Nf ft EpsR EpsG BZM KeyT TI ON FFTS gt FFT GRIDS 13 fully filled bands F 5 of bands crossing Ef d 0 10000 Linear response broadening 0 00000 Approximate Fermi energy Ry Dir 20 Divisions along high ssymetry lines 4 4 4 Tetrahedron mesh 1 1 1 Tetrahedron mesh for semicore FFT mesh will be determined below 0 02000 PseudoHankel accuracy 0 04000 PseudoHankel accuracy 5 00000 BZ radi us 01 Teilor key On Off Nfull default 2 1 number of filled bands in the main valence panel above the semicore If Nfull 1 this number will be determined automatically from the knowledge of the total valence charge and the guessed number of bands crossing the Fermi level see below NatEF default 25 number of bands crossing the Fermi level or larger This parameter is used
19. bands These states form main valence panel and will be found by diagonalizing LMTO Hamiltonian ii Semicore states i e states which have small but negligible band width These states have small hybridization with the valence states and therefore are treated in separate energy panels They also found by diagonalizing LM TO Hamiltonian corresponding to each of the semicore state iii Deep core states which are found by solving Dirac s equation for free atom with the potential taken as the spherical part of the crystalline potential until the MT sphere and zero outside it simple rule to sort out the states over these three sets is the following if the free atom state see corresponding rat element or Imt lt element gt file in the directory atomdat has an energy approximately above 2 Ry from the vacuum zero or above 1 Ry from the MT zero but note that the latter is not known until the band structure calculation is performed then this state should be treated as valence state and described in the main valence panel If the state has an energy lying between 4 and 2 Ry from the vacuum zero this state should be treated as a semicore state and must be described in one of the semicore panel All other low lying states can be treated as levels This sorting has been performed and stored for each element in the periodic table See atomdat Imt les for the default description e Amas default is the atomic mass of the element atomi
20. do 1 3 1 ATOM STRAIN 1 TAUR ATOM enddo enddo ENDDO 7 7 lt SECTION SYMM gt Symmetry Group 23 for cla This optional section allows to set up symmetry group for the lattice If it is absent the program will determine the group automatically lt SECTI ON SYMM gt SYMMETRY GROUP rSys KovFile Rotational system and KovFile rSys either C for cubic systems or H for hexagonal systems Cubic system contains 48 operations of a cube hexagonal system contains 24 operations of a hexagon it incudes rotations about 60 degrees 33 along z axe Applying all symmetry operations for cubic or hexagonal group the program picks up those which are consistent with the actual crystal structure Non symmorfic operations are found as well Therefore your choice is only to decide whether a particular structure belongs to the cubic or hexagonal symmetry Note that since C or H rotational operations assume a certain coordinate system as rotation about 60 degrees along z axe not x or y axes the same coordinate system should be used to describe crystalline structure For example HCP structure cannot be described in the coordinate system with the rotations about 60 degrees along x axe If it is necessary to use another rotational system set rSys A arbitrary and give the file name of KOVFILE describing your own rotational system afterwards See chapter ADDITIONAL INPUT KOVFIL
21. for calculating the Fermi energy and DOS If this number is not exactly known or if empty bands should also be taken into account for plotting DOS above the Fermi energy NatEF may be set smaller than the true number of filled bands One can always use combination Nfull 0 and NatEF total of bands This however may lead to unnecessary large storage of the LMTO expansion coefficients which are written on the scratch file for the bands crossing the Fermi level 26 Broad this value is not used by the LMTART program Temp temperature in Ry to be used in the calculation EFermi default 0 0 Ry initial approximation to the Fermi energy Usually EFermi 0 0 works very well NdivDir default 20 of divisions to set up the k grid along high symmetry directions This only works if RUNMODE is set to Fat Bands keyword or fat List of high symmetry lines is specified in the STRFILE For standard structures like BCC or FCC there is a default list of high symmetry lines located in the files atomdat str BZint Brillouin zone integration scheme BZint ttrs uses tetrahedron method BZint gaus uses gaussian broadening GBroad Gaussian broadening parameter in Ry to be used in combination with Gaussian broad ening integration scheme Ndiv Ndic default 2 6 6 6 divisions of the Brillouin zone along three directions for the tetrahedron integration Ndic sets divisions for semicore states Every k point is described by the s
22. in the HOPFILE Below is an example of HOPFILE for NiO FI LEZHOPFI LE NPUT MODERN gt X X XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX SECTI ON CTRL gt Scheme Bands Units Ry YHarm Cubic Cubic Format Complex Check Avoid SECTI ON TBAS gt Ntbs 2 hState Nil l 3d InpSys local OutSys local InpAxis 0 0 1 OutAxis 0 0 InpAnglez 0 pi 4 OutAngle 0 Inplnv n no hState 0 3 2p InpSys local OutSys local InpAxis 0 0 1 OutAxis 0 0 1 InpAngle 0 pi 4 OutAngle 0 pi 4 Inplnv no no SECTI ON HOPP gt Nhopz6 From To MI 101 00 30 X2 V2 Ni l l up 3d x2 y2 093 up 2 2 093 up 2 2 Nil up l 3d x2 y2 0 3 up 2p z Ni l l dn 3d x2 y2 Nilgl dn 3d x2 y2 093 dn 2 2 093 dn 2 2 Ni 1 dngl 3d x2 y2 003 41 201 2 66 CONTROL PARAMETERS Bands currenly avaiable Units eV Ry avaiable Cubic Spherical harmonics Cubic Spherical harmonics Real Complex input output Perform Avoid checking the symmetry TI GHT BI NDI BASIS of states to read tb state global local coordinate system rotational axe rotational angle apply inversion after rotation tb state global local coordinate system rotational axe rotational angle apply inversion after rotation DESCRIPTION OF HOPPI NGS of hopping integrals Connection Energy Overlap
23. mesh Tetrahedron mesh for semicore FFT mesh will be determined below The first control line in the INIFILE is lt FILE INIFILE INPUT MODERN TRACE FALSE gt The LMTART calls the corresponding subroutine to read INIFILE according to the command FILE INIFILE 12 Next command INPUT MODERN indicates that the INIFILE corresponds to the LMTART program and not to the early NMT versions Another option INPUT CLASSIC is reserved for reading old INIFILEs used by the NMT programs This option is not currently available The command TRACE FALSE does nothing but changing it to TRACE TRUE will run the LMTART program in step by step mode This first control line should always be present in the INIFILE After this control line there are several sections Each section starts by typing the command line SECTION Section Name The INIFILE command interpreter is NOT case sensitive Comment lines can be placed anywhere inside the INIFILE Comment line starts either with or with sign as it is standard for FORTRAN programming Sign can also be used for in line comments everything beyond sign is ignored Note that the INIFILE will be overwritten during the execution 61 SECTION HEAD Project Head The first section in the INIFILE is lt SECTION HEAD gt This is an optional section and not neces sarily to be presented It contains a single keyword title which specifies the title of the compound 6 2 lt SECTION CTRL gt
24. program Once the average V S is found energy zero is put there and since that the items Average potential in the interstitial region Kappa s and band energies are given with respect to it It is recommended to adjust the MT radii in such a way as to make if it is possible the boundary potential values V 59 above not very different for different atoms The V and P values stand for the potential and pseudopotential while RO and PD values denote density and pseudodensity M S is the magnetic moment within the PM S is the pseudomagnetic moment has no physical meaning Notation 5 is for the sphere while 0 is for the atom origin XXXX Ful 01 started CPU 98 360 CUR MAX mem Mb 6 01 6 01 Input data for Nil in the position 1 gt V up S 5894001 RO up S 2238512E 01 P up S 3404617 5 2244590E 01 48 P up 0 10 00800 PD up 0 9727026E 01 V dn S 8940006E 01 RO dn S 2238512E 01 P dn S 3404617 PD dn S 2244590E 01 P dn 0 10 00800 PD dn 0 9727026E 01 M S 0000000E400 PM S 0000000E 00 Input data for Ni2 in the position 2 gt V up S 8940006E 01 RO up S 2238512E 01 P up S 3404617 PD up S 2244590E 01 P up 0 10 00800 PD up 0 9727026E 01 V dn S 5894001 RO dn S 2238512E 01 P dn S 3404617 PD dn S 2244590E 01 P dn 0 10 00800 PD dn 0 9727026E 01 M S 0000000E400 PM S 0000000E 00 Input data for 0 in
25. 0 0000077 0 0000044 C c5 gt noc o c c lt tatezNi 201 yz 9740251 0005125 0005125 0055350 0031956 yz 0000000 0000000 0000000 0000077 0000044 454014365 0001126 0001126 0 0003418 gt 0001973 yz 0000000 0000000 gt lt gt 0001127 9814361 0001127 0003406 0001967 ZX 0000000 0000000 0000000 0 0000233 gt 0000134 ZX 0005125 4740245 0005125 0 0055347 gt 0031954 ZX 0000000 0000000 0000000 0 0000077 0 0 0 0 0 0000044 3d ZX 0005125 9140251 0005125 0 0055350 0 0 0 0 0 0031956 ZX 0000000 0000000 0000000 0 0000077 gt o gt 0000044 ZX 0001126 9814365 0001126 0003418 0001973 ZX 0000000 0000000 gt c gt lt gt o gt lt gt gt 0001127 0001127 9814361 0000000 0 0003933 Xy 0000000 0000000 0000000 0000000 0000269 Xy 0005125 0005125 9140245 0000000 0063909 Xy 00
26. 00000 0000000 0000000 0000000 0000089 Xy 0005125 0005125 9140251 0000000 0063912 Xy 0000000 0000000 0000000 0000000 0000089 Xy 0001126 0001126 9814365 0000000 0 0003947 Xy 0000000 0000000 gt gt gt gt gt gt gt 0 0003406 0003406 0000000 9468045 0000000 x2 y2 0 0000233 0000233 0000000 0000000 0000000 x2 y2 0055347 0 0055347 0000000 3862361 0000000 x2 y2 0000077 0000077 0000000 0000000 0000000 x2 y2 0055350 0 0055350 0000000 3862469 0000000 x2 y2 0000077 0000077 0000000 0000000 0000000 x2 y2 0 0003418 0003418 0000000 9468114 0000000 x2 y2 0 0000233 0000233 62 gt gt gt gt Cy vc gt x 06001967 yz 0001967 ZX 0 0003933 XV 6000000 2 9468045 372 1 322 1 MAG UP LM 06000134 yz 0000134 LX 0000269 Xy 0000000 x2 y2 06000000 322 1 322 1 REAL DN LDA 0031954 yz 0 0031954 LX 0063909 Xy 0000000 x2 y2 38
27. 000109 0 0014657 0008462 ZX 0 0000000 0 0000000 0 0 0 0000000 0 0000092 0000053 3d gt c ZX 0 0000109 0 9833192 0 0 0 0000109 0 0014657 0 0008462 ZX 0000000 0000000 0000000 0 0000092 0000053 ZX 0000203 9882607 0000203 0001193 0000689 ZX 0 0000000 0 0000000 0 0 0 gt 0000000 0 0000001 0000000 cStatezNi 101 3d yz ZX gt gt gt gt gt gt gt 0000000 0000000 0000000 0000000 0000002 Xy 0 0000109 0 0000109 9833192 0000000 0016924 Xy 0000000 0000000 0000000 0000000 0000107 Xy 0 0000109 0 0000109 9833192 0000000 0016924 Xy 0000000 0000000 0000000 0000000 0000107 Xy 0000203 0000203 0882607 0000000 0001377 Xy 0000000 0000000 0000000 0000000 0000002 Xy 0 0000001 0000001 0000000 0000000 0000000 x2 y2 0014657 0 0014657 0000000 2201216 0000000 x2 y2 0000092 0000092 0000000 0000000 0000000 x2 y2 0014657 0 0014657 0000000 2201216 0000000 x2 y2 0000092 0000092 0000000 0000000 0000000 x2 y2 0001193 0001193 0000000 9921
28. 2 LDA U with another double counting Together with the starting occupan cies LDA occupation numbers must be given see below 10 01 3 LDA U with the average occupancies LDA U1 4 LDA U in spherically averaged form LDA C constrained LDA calculations A constrained part of the potential must be specified see below LDA CU1 1 combination of constrained LDA with the LDA U technique scheme 1 1 1 2 1 3 or 1 4 e YHarm Spherical or cubic harmonics representation to be used for printout e Harm If input harmonics are different from the setting of Y Harm set this key to convert input occupancies to the proper representaiton e RSpin sets how many spins to read one both e ROrbs sets if of diagonal spin updn dnup components are to be read one both e Format can be either real or complex 63 13 2 lt SECTION CORR gt Correlated States SECTI ON CORR gt CORRELATED STATES Ncrl 2 of correlated states cStatezNi 101 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle 0 pi OutAngle 0 rotational angle Inplnv no Outinv no apply inversion after rotat F0 0 58800 F2 0 60123 F4 0 37877 Slater integrals CStatezNi 2002 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle 0 pi Ou
29. 62361 322 1 322 1 MAG DN LDA 0000044 yz 0000044 ZX 0 0000089 XV 06000000 X2 V2 06000000 322 1 spin up dn up dn data 322 1 REAL UP LDA 0031956 yz 0 0031956 LX 0063912 Xy 0000000 x2 y2 3862469 322 1 322 1 MAG UP LM 0000044 yz 0000044 LX 0000089 Xy 0000000 x2 y2 0000000 322 1 322 1 REAL DN LDA 0001973 yz 0001973 LX 0 0003947 Xy 0000000 x2 y2 9468114 322 1 322 1 MAG DN LDA 0000134 yz 0000134 LX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000269 0 0000233 0 0000233 0 0000000 0 0000000 0 0000000 X2 V2 0 0000134 0 0000134 0 0000269 0 0000000 0 0000000 322 1 13 1 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below SECTI ON CTRL gt CONTROL PARAMETERS Scheme LDA U1 3 LDA UL LDA C LDA4CUIT Units Ry Units eV Ry available Yharm Cubic Cubic Spherical harmonics Cubic Cubic Spherical harmonics Rspin 0 One Both spins to read Rorbs 0 One Both orbits to read Format Compl ex Real Complex input output e Scheme A number of different formulae have been programmed for the LDA U technique For a complete description see also file Imtart run hubpot f LDA standard LDA Can be used to withdraw LDA occupation numbers matrix LDA UI 1 standard LDA U Starting occupancies must be listed see below 10 01
30. 790 0000000 x2 y2 0 0000001 0000001 0000000 0000000 0000000 x2 y2 61 gt c gt gt gt gt gt gt gt c gt 0000000 0000000 0 0000002 06000000 06000000 312 1 0 0008462 0 0008462 0016924 0000000 2201216 372 1 0000053 0000053 0000107 0000000 0000000 yz ZX Xy X2 V2 312 1 REAL DN LDA U yz ZX Xy X2 y2 312 1 MAG DN LDA U yz ZX Xy X2 y2 312 1 spin up dn up dn data are 322 1 0 0008462 0 0008462 20016924 0000000 2201216 322 1 0000053 0000053 0000107 0000000 0000000 322 1 0000689 0000689 0001377 0000000 9921790 322 1 0000000 0000000 0 0000002 0000000 0000000 REAL UP LDA U yz ZX Xy X2 y2 372 1 MAG UP LDA U yz ZX Xy X2 y2 372 1 REAL DN LDA U yz ZX Xy X2 y2 372 1 MAG DN LDA U V7 ZX Xy X2 y2 372 1 PARTIAL OCCUPANCI ES spin up dn up dn data are 322 1 REAL UP LDA 9814361 0001127 0001127 0 0003406 a gt oc c c gt c5 lt gt 0001967 0000000 0000000 0000000 0000233 0000134 9740245 0005125 0005125 0055347 0031954 0000000 0000000 000000
31. 8 in the cubic case e Par0 necessary keyword no default lattice parameter in atomic units e VVO default is 1 00 if uniform compression is necessary change V Vg ratio here Do not change lattice parameter and anything else It will be recalculated automatically e 15 necessary keyword no default for each atom from 1 to natom gives the sort of this atom The sequence of atoms should be the same as in the STRFILE see below This pointer sets the correspondence between atoms and sorts e Nkap number of different tail energies E in the valence band in order to set multiple kappa basis set The default value in the ASA calculation is 1 and it is 2 for PLW calculation To reach best accuracy Nkap 3 in the FulPot PLW calculation should be used e Ekap energies E 2 complex numbers If Re 2 gt 0 then Im 2 must be non zero and close to 0 03 Ry to avoid singularities in the Ewald summations By default these energies are negative the first energy is chosen to be 0 1 Ry the second one is 1 0 Ry and the third one is 2 5 Ry Overriding the default implementation is not recommended negatively defined multiple kappa basis set works well and numerically stable in most cases Some discussion on choosing tail energies can be given for the M I geometry the interstitial region can be large therefore an additional variational freedom of the basis functions is desired For the states forming broad energy bands 2 or 3 kap
32. E for details If this section is absent the program first considers cubic system then hexagonal system and choice the group with the largest numbers of operations found 7 8 SECTION ZONE Brillouin Zone This optional section allows to reset the Brillouin zone from the reciprocal lattice unit cell to a custom choice Use switch 102 for activating this SECTI ON ZONE gt BRILLOUIN ZONE 1 2 1 2 312 61X Gly 617 512395 62x 62y 627 3 2 1 2 1 2 63x 63 632 7 9 lt SECTION DIRS gt High Symmetry Lines This optional section is used to set high symmetry directions for calculating energy bands The program will do this if RUNMODE is set to Fat Bands or fat If this section is absent while RUNMODE is set to fat the LMTART will try to find the default settings located in atomdat str file If crystal structure is not found in the default list the program will stop prompting to open this section SECTI ON DI RS HIGH SYMMETRY LINES 4 of directions in BZ g X 0 0 0 0 0 0 1 2 0 0 0 0 g 0 0 0 0 0 0 1 2 1 2 0 0 Z R 0 0 0 0 1 2 1 2 0 0 1 2 R A 1 2 0 0 1 2 1 2 1 2 1 2 7 10 lt SECTION PLOT gt Settings to Plot Bands This section is not used by the LMTART code but it used by the BandLab windows written software lt SECTI ON PLOT gt SETTINGS TO PLOT BANDS X g L Z R A 34 8 INPUT CHARGE DENSITY FILE SCSFILE A third important input file to the LMTART is initial charg
33. E400 Fz 0000000E400 Position gt 1 5000 1 5000 1 5000 for 0 Eur FORCE Fx 0000000 00 Fy 0000000E400 Fz 0000000E400 CR FORCE Fx 0000000E 400 Fy 0000000E400 Fz 0000000E400 HF CR FORCE Fx 0000000 00 Fy 0000000E400 Fz 0000000E400 CALCULATED SUM RULES FOR THESE FORCES gt HF CR SUMRL Sx 0000000 00 Sy 0000000 400 52 0000000E 00 x Energy finished CPU 246 59 CUR MAX mem Mb 4 11 9 43 9 19 Mixing Charge Densities last step at the iteration is mixing of the input charge density and the output charge density to prepare the input density to the next iteration The self consistency of the charge density can be simply watched by comparing the input output charges of the spheres at the iteration Values S inp and S out The same is done for magnetization M inp and M out Values I inp and I out stand for the interstial charges After Broyden mixing procedure the charge density and magnetization are constructed the corresponding charges and magnetic moments within spheres are also printed out useful parameter for watching whether the Broyden mixing is properly working is the iteration weight At the beginning this number is set to one If the charge density with every iteration approaches the self consistency the iteration weight is bigger than 1 and increased can be up to infinity If the 55 iteration gives a bad guess for the charge density the it
34. FULL POTENTIAL PROGRAM PACKAGE LMTART USER S MANUAL S Yu SAVRASOV May 12 2000 Contents 1 2 3 4 5 6 INTRODUCTION WHAT S NEW INSTALLATION RUNNING LMTART BANDLAB AND VISUALIZATION ISSUES MAIN CONTROL FILE INIFILE 6 1 6 2 6 3 6 4 6 5 6 6 6 7 6 8 6 9 SECTION HEAD Project Head lt SECTION CTRL gt Control Parameters lt SECTION EXCH gt Exchange lt SECTION ITER gt Iterative STRUCTURE CONTROL FILE STRFILE 7 1 7 2 7 3 7 4 7 5 7 6 7 7 7 8 lt SECTION HEDS gt Structure title lt SECTION BASS gt Basis Atoms lt SECTION DIST gt Displacement Field SECTION SYMM Symmetry Group lt SECTION ZONE gt Brillouin 27 8 INPUT CHARGE DENSITY FILE SCSFILE 9 OUTPUT MESSAGE FILE OUTFILE 9 1 Reading input data 9 2 Finding Crystal Group 9 3 Finding Spherical Harmonics Expansions 94 Determining MT spheres 9 5 Generating FFT Grid 9 6 Generating Plane Waves 9 7 Building Reading Input Charge Density 9 8 Making PseudoHankel Functions 9 9 Preparing Fourier Transform for pseudoLM TOs 9 10 Gene
35. ILE STRUCTURE CONTROL FILE for STRFILE etc 2 WHAT S NEW The following features have been added to version 6 x compared to version 5 x e a Finite temperatures b Full three dimensional treatment of magnetization in relativistic calculations including LDA U d Tight binding regime e c Non collinear magnetism e Gaussian broadening k space integration Essential modifications e Allinput output files are FORMATTED This gives computer system independent input output e Structure of HUBFILE has been altered e Visualzation software for windows 95 98 NT 00 BandLab should be used to plot the energy bands bands characters densities of states etc This software can be also used to run LMTART itself with mouse click operations 3 INSTALLATION In this section the directories used for running the programs and storing input output data will be described LMTART is located in directory Imtart It contains several subdirectories e Imtart run directory containing the source code f text of the program written on FOR TRANO0 object files o and executable file usually named as main exe e Imtart dat directory with the input output data files Usually many subdirectories are created here according to the element compound name to be calculated Imtart dat Samples directory contains sample input output data files for many materials which have been calculated using the LMTART There a
36. K KKK KK K K lt SECTI ON HEDS gt Slabl 4110 SECTI ON CTRS gt Natom 4 BtoA 1 0000 CtoA 1 0000 Istrn 1 Nvecs 500 Evald 1 0000 lt SECTI ON TRAN gt 50000 50000 50000 1 0000 1 0000 50000 lt SECTI ON BASS gt 00000E400 00000E 00 1 0000 1 0000 50000 50000 i 1 5000 1 5000 lt SECTI ON DI ST gt 00000E400 00000E 00 00000E400 00000E 00 00000E400 00000E 00 00000E400 00000E 00 lt STRAIN MATRI X gt 1 0000 000006100 00000E400 1 0000 00000E400 00000E 00 lt SECTI ON STRN gt 1 0000 00000 00 00000E400 1 0000 00000 00 00000E 00 SECTI ON SY MM gt will be determined below SECTI ON RLAT gt 50000 gt 90000 50000 1 5000 1 5000 7 90000 SECTI ON ZONE gt 50000 7 90000 50000 1 5000 1 5000 7 90000 orthorombicity orthorombicity STRUCTURE TITLE CONTROL STRUCTURE of atoms in unit cel along b along c distort cutoff sphere vectors in Evald method splitting factor PRIMITI VE TRANSLATI ONS there 1 0000 I Rly 12 50000 Rx y R2z 50000 R3x R3y 32 BASIS ATOMS 00000 400 for Nil 1 0000 for 2 50000 for 0 1 5000 for 0 DISPLACEMENT FIELD 00000 400 for Nil 00000 400 for Ni 00000 400 for 0 00000E400 for 0 00000 00 Sxx 5XV 5 2 00000E 00 Syy Syz 1 0000 1
37. Only relative values of MT spheres for different atoms play a role as they can be properly normalized according to the formula 1 3 mE 9 where s is the atomic sphere radius is the input mt sphere and cel is the cell volume The actual values of the atomic sphere radii are printed out in the output file It is however possible to control the overlap using the parameter Ovrl described above If overlap between two atomic spheres will exceed the value of Ovrl the blowing will stop The LMTART not necessarily assumes that the atomic spheres are space feeling Sasa the actual value of the atomic sphere can be printed out the INIFILE if one use the command Sasa default value is 4 for ASA and 6 for P LW maximal angular momentum not 1 for the basis functions ie for the decomposition of the tails coming from other atoms Normally it is 4 in the ASA calculation and 6 for PLW calculation LmaxB default value is speci ed for every element and located in atomdat Imt le maximal 1 actually included in basis LmaxV default value is 4 for ASA and 6 for P LW maximum value for the expansion of the charge density and the potential in spherical harmonics Normally it is the same Lrtv none default for Znuc 21 for non relativistic calculations semi default for Znuc gt 21 for scalar relativistic valence states cor frozen frozen deep core 1
38. Strmsh started CPU 90 610 CUR MAX mem Mb 2 00 p S Result from VECGEN for direct reciprocal spaces gt Rmax 3 101852 Accuracy 1921585E 19 of vectors 259 Gmax 7 816026 Accuracy 7021878E 26 of vectors 1033 Smax 5 304022 Accuracy 2152549E 28 of vectors 1257 Min energy for using Evald s method 3 282133 Ry Total of connecting vectors found 1 Minimum difference between k G 2 and kappal 2 is 1591287 Minimum difference between k G 2 and kappa2 2 is 1 591287 Strmsh finished CPU 95 980 CUR MAX mem Mb 2 06 P3537 information below contains the set up for using the Ewald method to sum up the structure constants Minim differences between tail energies and the poles of free electron Green function show how far is the singularity on the real axe Note that when using the positive 2 part approximately 0 03 Ry must be placed to avoid this singularity For the screening LMTOs in the real space option LM T O rSpace another program scrcon f is used and another output is produced a small imaginary 9 12 Finding Full Potential The self consistency is controlled by the program SCF1 see source file scf1 f At the beginning of each iteration first the full potential is calculated As a result the table below is produced in the OUTFILE It should be noted that the boundary values of potential V S are given with respect to the vacuum zero 1 6 60 the energy zero of the atomic
39. U equivalent operation e arbitrary rotation along X Y Z except Z axe e Z rotation along Z e I inversion e C combination 48 total of operations in the Cubic group operation equivalent A operation rotations along arbitrary axe 20 element 4 1 0 0 A operation A operation 19 j pil2 1 0 0 A operation 22 01 2 0 41 0 A operation 69 3 0 41 0 A operation 24 3 pi 2 0 41 0 7 operation rotations along Z axe 15 01 2 2 operation 4 operation 14 350112 A operation 5 2 pi 13 1 1 1 A operation 9 4 pi 3 1 1 1 A operation 10 2 pi 13 1 1 41 A operation 4 pi 3 1 1 41 A operation 2 pi 13 1 1 1 A operation 11 45 13 1 1 41 A operation 12 2 pi 3 1 1 1 A operation 70 1 4 pi 3 1 1 H A operation 16 p 1 1 0 A operation 13 1 1 0 A operation 18 p 0 1 1 operation 17 p 0 1 1 A operation 23 1 0 4 A operation 21 1 0 141 operation 2 C operation 26 25 2 C operation 21 15 3 C operation 28 25 4 C operation 29 25 5 C operation 30 25 6 operation inversion combi nati ons 71 31 25 32 25 33 25 34 25 35 25 36 25 37 25 38 25 39 25 40 25 41 25 42 25 43 25
40. alues from a fixed set of De Limiting number of iterations and the accuracy is set in the file Imtart run setup f If the number of iterations is exceeded here the message is printed and execution is terminated 11 3 Other errors Some warnings and errors are connected with the lost of accuracy in solving differential equations or in iterational procedures Another type of errors can be due to not positively defined overlap matrix which is most likely due to an error in the input The overlap matrix defined with the non overlapping MT spheres is always positively defined When MT spheres overlap there is a warning message 58 12 VERSIONS DIFFERENCES This section traces differences between current and previous versions of the LMTO programs e ASA 1 10 CEL0 30 P LW 2 01 or earlier not important e ASA 1 20 CELO 41 PLW 2 10 Broyden mixing is added e ASA 1 30 CEL3 50 PLW 2 20 LDA U is added e ASA1 40 CEL3 62 P LW 2 30 Spin orbit coupling is added e ASA1 42 CEL3 62 P LW 2 32 Relativistic solution of the semicore problem is rewritten no ref erences to the Libermann atomic program exist anymore e ASA1 50 CEL3 70 PLW2 40 Includes the possibility to calculate hopping integrals for tight binding calculations Does not actually work well e ASA1 51 CEL3 71 PLW 2 41 Marginal internal changes e ASA1 52 CEL3 72 PLW 2 42 Contains LRWF key connected with the adjustment of the radial wave functions This substitutes previous
41. and structure iPotz PotFile nio pot full potential iFat T FatFileznio fat fat bands iDos T DosFileznio dos density of states iScf U ScfFileznio scf charge density iOutz OutFile nio out output file This section explicitly gives the names of files which may be used by the program The switch in the first position has the following meaning e T temporary file is not created or created as temporary e C create file will be opened as a new one and saved if file exists the execution will be terminated e U update file already exists and will be read or updated if file does not exist file will be created This is most general option However be careful since it will update existing files without any prompting e iCon ConF ile file for storage the unscreened structure constants If iConz T CONFILE will be created as temporary in the scratch directory the structure constants will be calculated for every k point and at every iteration This might save some disc space since no storage of the structure constants for all k points is performed If iConz C CONFILE will be created as permanent and the structure constants will be calculated and stored in this file for all k points If CONFILE exist the program will terminate Setting iCon U is more general option If CONFILE does not exist it will be created if CONFILE already exist the stored information will be checked for matching to the current se
42. arameter has no effect for non spin polarized calculations or if Broyden mixing see below is switched on e Lbroy default 21 switches on the Broyden mixing If 1 then Broyden is OFF if 0 then Broyden is ON for 0 component of p r if 1 2 then Broyden is on for component of rho r Recommended value is 1 since it does not take much disk space because Broyden saves p r for all previous iterations e Nbroy default 15 Broyden restarts every time after Nbroy iterations 16 6 5 Ibroy default 20 starts Broyden after I Ibroy iterations If broy 0 then start immediately If broy gt 0 then first I lbroy iterations will be done with the linear mixing scheme where the mixing parameters Admix1 and Adspin are specified above AdmixB default 0 3 this is initial guess for Jacobian which is closely related to mixing pa rameter mix in the linear mixing scheme It was found that AdmixB cannot be small and it is usually of the order 0 3 0 4 AdmixH default 0 3 this is linear minxing parameter for higher components l gt lbr of the charge density Since it is assumed that these components do not influence much the self consistence loop they are mixed within linear mixing scheme and do not stored for all previous iterations pstot default 1 e 06 Ry total energy convergency criterion The program will stop if the total energy difference between two consequent iterations is less then epstot Epsrho default 1
43. ate 2 1218 2 8435 for 4p state 41200 42234 for 3d state Cny Wn y Et 100 1 1583 6 0679 for 4s state 2 6218 2 8435 for 4p state 91200 42234 for 3d state Cny Wn y Et 1 00 1 1583 6 0679 for 4s state 2 218 2 8435 for 4p state 91200 42234 for 3d state Cny Wn y Et 100 1 0733 2 0253 for 2s state 39842 11742 for 2p state Cny Wn y Et 1 00 1 0733 2 0253 for 2s state 39842 11142 for 2p state Band Structure Calculation of E k with Cny Wn y Et 100 1 1583 6 0679 for 4s state 2 6218 2 8435 for 4p state 91200 42234 for 3d state Cny Wn y Et 1 00 1 1583 6 0679 for 4s state 2 6218 2 8435 for 4p state 91200 42234 for 3d state Cny Wn y Et 100 65829 6 0679 for 4s state 2 1218 2 8435 for 4p state 41200 42234 for 3d state Cny Wn y Et 1 00 65829 6 0679 for 4s state 2 1218 2 8435 for 4p state 41200 42234 for 3d state Cny Wn y Et 100 1 0733 2 0253 for 2s state 39842 11142 for 2p state Cny Wny Et 1 00 50 for 0 1 0733 1 0000 1 0733 2 0253 for 2s state center 39842 2 0000 39842 117402 for 2p state center Bands finished CPU 181 13 CUR MAX mem Mb 4 3 9 36 9 14 Brillouin Zone Integrals Finding the Fermi level and weights for integrating over the Brillouin zone is done by bzint f BRERA 71 I started CPU 181 14 CUR MAX mem Mb 6 36 9 36 EF T0S DOS 0000000
44. ational angle Inplnv zno no apply inversion after rotat FO 0 58800 F2 0 60123 F4 0 31877 Slater integrals SECTI ON DHUB gt PARTIAL OCCUPANCI ES CStatezNi 1601 3d spin up dn up dn data are yz ZX XV 2 2 372 1 REAL UP LDA U 0 9882607 0 0000203 0 0000203 0 0001193 0 0000689 yz 0 0000203 0 9882607 0 0000203 0 0001193 0 0000689 ZX 0 0000203 0 0000203 0 9882607 0 0000000 0 0001377 0 0001193 0 0001193 0 0000000 0 99217950 0 0000000 2 0 0000659 0 0000689 0 0001377 0 0000000 0 9921790 372 1 V7 ZX XV 2 2 312 1 MAG UP LDA U 60 0000000 0000000 0000000 0000001 0000000 yz 9833192 0 0000109 0000109 0014657 0008462 yz 0000000 0000000 0000000 0000092 0000053 tatezNi 201 yz 9833192 0 0000109 0 0000109 0014657 0 0008462 yz 0000000 0000000 0000000 0000092 0000053 yz 9882607 0000203 0000203 0 0001193 0000689 yz 0000000 0000000 0000000 0000001 0 0000000 SECTI ON DLDA lt gt gt gt c c gt lt gt lt c gt c lt gt co C gt gt gt c gt gt gt lt gt 0000000 0000000 0000000 0 0000001 0000000 ZX 0 0000109 9833192 0
45. c mass of the element This value can be read but it is not used by the LMTART program e local magnetization axis to study non collinear magnetic structures If spin polarization and splin orbit coupling are treated together non collinear magnetic structures can be investi gated By default magnetization axis is pointed along 001 direction Opening this parameter allows to specify custom magnetization axis for a particular atom Example to set it Ax Mag 1 2 0 0 sqrt 2 2 e Smts by default this value will be calculated automatically In the PLW version this is the non touching muffin tin sphere radius At the beginning of calcu lation the MT spheres are not normally available It is possible to put the command Smts 20 in the INIFILE the MT spheres will be calculated and overwritten instead of the question mark The algorithm of finding MT spheres is based on analyzing the crystal Hartree potential built with help of the superposed atomic charge densities The algorithm works well in most cases It is recommended to keep MT spheres in the INIFILE since if one does volume compression the MT spheres must be rescaled accordingly If one does the atomic movements the M T spheres must be chosen as non touching for all atomic configurations therefore one has to find minimum possible radii In the ASA version the MT spheres will be blowed up to atomic spheres Normally the blowing is done until space filling occurs
46. ce of radial wave functions from the spin index It is necessary when cal culating dynamical susceptibility functions using linear response theory and the program MAGPLW currently is only available within the LMTO Electrons I 14 Froze Do not recalculate radial wave functions The spherical potential for which the radial wave functions will be constructed must be stored in the POTFILE see below This feature should bring complete correspondence between calculated total energies and forces if there is a trouble that the calculated forces are inaccurate In fact it is useful for debugging purposes only generally the force formulae programmed are sufficiently accurate e FrcPul None default no accurate atomic force calculation The output will only contain the Hellmann Feuynman forces which are normally not accurate at all when using the LMTO method due to the large incomplete basis set or Pulay corrections Full atomic forces including both the Hellmann Feynmann and Pulay contributions will be evaluated The accuracy of the forces due to nonself consistency of the charge density can be controlled Since evaluation of the Pulay forces is computationally demanding switching this option is recommended after the self consistency is reached Fast more fast option for force calculations but with shorter output The accuracy of forces due to nonself consistency cannot be controlled In fact forces are accurate only within FulPo
47. certain set of data described by the keywords An example of this file for NiO is given below lt FILE I NI FI LE I NPUTZMODERN TRACE FALSE gt XX XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX SECTI ON HEAD gt title znio SECTI ON CTRL gt Ful Pot PLW SECTI ON EXCH gt LDA Vosko GGA SECTI ONzI TER Niterl 50 SECTI ON MAI N gt Natom 4 Nsort 3 Nspin 2 Par 7 92600 VVO 1 00000 21 72 SECTI ON SORT gt Name Nil Znuc 28 0000 Smts 2 17900 Split 0 50000 SECTI ON SORT gt Name Ni2 Znuc 28 0000 Smts 2 17900 Split 0 50000 SECTI ON SORT gt Name 0 Znuc 8 00000 Smts 1 78300 Split 0 00000 SECTI ON FFTS gt Ndiv 4 4 Ndic 1 1 Nfft 4 1 PROJECT HEAD CONTROL PARAMETERS set ASA J IV FTB EXCHANGE CORRELATI ON set none Barth Gunn etc set none 91 96 ITERATIVE PROCEDURES of iterations in SCF loop MAIN ATOMIC DATA of atoms in the unit cel of sorts in the unit cel of spins lattice parameter in a u volume compression SORT DATA atom label nuclear charge non overlapping MT sphere initial spin splitting Ry SORT DATA atom label nuclear charge non overlapping MT sphere initial spin splitting Ry SORT DATA atom label nuclear charge non overlapping MT sphere initial spin splitting Ry FFT GRIDS Tetrahedron
48. cify the maximum number of iterations switch on or off the Broyden mixing when doing the self consistency of the charge density and set different accuracy parameters In the sample INIFILE for NiO only one keyword Niterl was opened to limit the total number of iterations Full list of keywords and their meaning is described below SECTI ON I TER ITERATIVE PROCEDURES Niterl 50 of iterations in SCF loop Admi x12 0 10000 initial mixing for density Adspinz 0 30000 initial mixing for magnetization Lbroy 1 Broyden mixing for low l le lbroy Nbroy 15 Broyden updated after Nbroy iters Ibroy 0 Broyden switched after Ibroy iters Admi xB 0 30000 Broyden mixing parameter Admi xH 0 30000 Mixing for high gt lbroy Epstot 10E 06 total energy accuracy Epsrho 10E 06 charge density accuracy Epsmag 10E 06 magnetization accuracy e Niter1 default is 50 max number of iterations which LMTART makes in the self consitent cycle e Admix1 default 20 1 starting mixing of the charge density in linear mixing scheme During the iterations towards self consistency the mixing will be optimally adjusted according to the Pratt scheme This parameter is ignored if Broyden mixing see below is switched on e Adspin default 0 3 starting mixing for the magnetization in linear mixing scheme During the iterations towards self consistency the magnetization mixing will remain constant and will NOT be adjusted The p
49. e 06 charge density convergency criterion The program will stop if the integral difference between two charge densities at two consequent iterations is less then epsrho E default 1 e 06 Magnetization convergency criterion The program will stop if the integral difference between two magnetization densities at two consequent iterations is less then epsmag lt SECTION MAIN gt Main Atomic Data lt SECTION MAIN gt must be present in any INIFILE since it contains several data characterized the compound SECTI ON MAI N gt MAIN ATOMIC DATA Natom 4 of atoms in the unit cel Nsort 3 of sorts in the unit cel Nspin 2 of spins Norbs 1 l without 2 with spin orbit coupling 7 92600 lattice parameter in a u VVO 1 00000 volume compression Ovrl 1 50000 Maximum allowed overlap for ASA Rcls 0 00000 Cluster size in TB calculation X 3 3 Nkap l of tail energies Ek 0 10000 0 00000 tail energies Ry Natom necessary keyword no default total number of atoms per unit cell Nsort necessary keyword no default the number of non equivalent atoms Nspin 1 default for non spin polarized calculations 17 2 for spin polarized calculations e Norbs 1 1 default without spin orbit coupling 1 2 including effects of spin orbit coupling In this case the size of the Hamiltonian is doubled This works only in combination with the swi
50. e atomic spheres overlap strongly the empty spheres should be introduced This only works for ASA calculations e Rcls necessary parameter for TB LMTO and Tight Binding calculations no default cluster size for the screened LMTOs usually two three coordination spheres should be included If you specify Lmto Screened or Lmto R Space this parameter must be open in this section 6 6 lt SECTION SORT gt Sort Data This section brings the atom information to the LMTART This information is specified for every non equivalent atom i e for every sort of atom This section must be present Nsort times in the INIFILE where the parameter Nsort is specified above There is one most important keyword in this section Znuc the value of atomic charge of the atom Using this value the LMTART can set all other parameters to their default values It will use the atomic data information files located in atomdat directory Another parameter which is not necessarily to be presented but highly recommended to be opened is Smt the value of the MT sphere The MT spheres are not known at the beginning of self consistency therefore one can open this parameter with mark The LMTART will find MT sphere radii and write them to the INIFILE in this case A third useful parameter is atom label Name Just entitle every atom by some label the output file will use these labels to print out information specific for every atom Full set of parameters presented in th
51. e density distribution file shortly named as SCSFILE extension SCS If one starts to do self consistency at the very beginning this file does not exist and will be created automatically by the LMTART The procedure to build starting charge density is based on the Mattheiss prescription i e one superposes atomic charge densities to find initial approximation to the crystal charge density The program finds with free atom density files located in atomdat den by using atomic charges of atoms After one run the self consistent charge density file called SCFFILE is created In order to restart the calculation one just renames SCFFILE to SCSFILE and runs LMTART once more Since SCS and SCFFILEs contain only charge density one can change numbers of k points FFT grids LMTO basis sets etc without any troubles Moreover if supercell calculation is necessary one can first do the calculation for original cell and then use SCSFILE for the supercell The LMTART will automatically expands the data from original cell to the supercell which significantly saves the number of iterations 35 9 OUTPUT MESSAGE FILE OUTFILE Here is the description of the output messages Also the structure of the program is described Consider one particular iteration for NiO system by the LMTART 9 1 Reading input data The execution of the LMTART package source file ini main f starts from reading the input data controlled by INIT subroutine see file ini nit f Begi
52. e third line contains information about the output files produced by the LM TART during its run The most important is SCFFILE extension Scf containing self consistent charge density Another file is OUTFILE extension out containing the total energy and other useful information Therefore RUNMODE can for example be scf out which tells the pro gram to make self consitent total energy calculation for NiO and to store the charge density in total scf as well as to produce standard output file total out If LDA U is running use scf hbr keywords This will tell the program to create HBRFILE which is the output file containing LDA U information There are many more files which can be withdrawn after the calculation BNDFILE extension bnd stores energy bands calculated at a set within a tetra hedron grid FATFILE extension fat stores energy bands and wave function characters which can be plotted as fat bands along high symmetry directions DOSFILE extension dOS stores density of states file POTFILE extension pot stores full potential PSIFILE extension psi stores wave functions etc As an example of RUNMODE producing energy bands and density of states one types bnd dos If one does not specify out here the output will be written to the terminal There is some incompatibility in requiring to produce FATFILE and other files since FATFILE requires the k grid to be produced along high symmetry directions while other files require the
53. eful hint here is always to put iScf U and set the output SCFFILE to nio scf The input SCSFILE is nio scs If the execution is successful just rename nio scf to nio scs If the execution fails by some reason mistake in the input bad choice of the basis set ghost bands etc do not bother to erase bad nio scf which will be created after the run correct input data files and start the job again specifying III0 5C5 as the input file Switch iScf U will automatically erase bad nio scf file 25 6 8 Optio here iOut lt OutFile gt This is the file for storing current output at the iteration printing total energy forces atomic charges magnetic moments and a lot of other useful information If iOut T the current output will printed out to the terminal If iout C the OUTFILE will be created and the output information stored In case the file with the same name already exists the program will terminate to avoid unnecessary rewriting If iOut U the OUTFILE will be created regardless if the file with the same exists or not If the file exists it will be replaced by the new OUTFILE An example how it works is the following Suppose one makes 10 iterations The nio out file is created If another 10 iterations are required another nio out file must be created If iOut U the old OUTFILE will be replaced by the new one If iOut C the program will terminate and you have to remove old nio out manually A useful hint here is i see the OUTFILE
54. eration weight becomes smaller than 1 If a few say 10 consequent iterations gives the weight much small than 1 of the order 0 1 than it is advised to switch off the Broyden mixing and use linear mixing instead Input output charge transfer at the iteration gt S inp S out 1 315963 1 832755 for Nil 1 315963 1 832755 for Ni2 1359690 1959939 for 0 1359690 1959939 for 0 Input output magnetic moment at the iteration gt M i np M out 0000000 00 2 056759 for Nil 0000000 00 2 056759 for Ni2 0000000E 00 2220446E 13 for 0 0000000 00 1865175E 13 for O i np out 4 103864 3 273523 4 103864 3 273523 KKK KKK KKK KKK K KKK KK KKK KK KK KKK KK KK KK K KKK KKK KK KKK K KKK KKK KKK K KKK KK X Broyden Mixing for Rho r Iter Weight 1 000000 Charge Magnetization 1 471001 6170278 for Nil 1 471001 6170278 for Ni2 4563801 5113160E 14 for 0 4563801 4884981E 14 for 0 Interst Charge after Broyden 3 854762 Magnetization over MT spheres 5505524E 12 Charge Density Self Consistency 1 577652 1890674 1 Magnetization Self Consistency 1 914647 1692967E 12 Maximum memory allocated Mbyte 9 425797 Peak memory reached in lt MULTFTR gt Subroutine 56 10 CORE MEMORY Memory m LMTART is dynamically allocated It depends on the current set up In general the stor age is taken by several arrays The structure constants complex 16 are allocated as 2
55. et of three integers k1 k2 k3 according to k k k k 67 5653 2 n n2 n3 where G1 G2 and are the reciprocal lattice vectors N t default is found automatically use mark to write it to the INIFILE divisions of the unit cell for the fast Fourier transform Every r point of the FFT grid is described by 11 12 13 according to r gua R 3 mi m2 m3 where Ri R2 and are the primitive lattice translations The rule of thumb is 16 divisions between nearest neighbors guarantees the sufficient accuracy Another estimate useful for complex structures is total number of divisions m1 x m2 x m3 should be not less than 4000 x the number of atoms then distribute the divisions over three lattice vectors so as to get roughly equidistant mesh EpsR default 0 02 EpsG default 20 04 accuracy of matching the spherical Hankel func tions in real and reciprocal space Do not play with these parameters always specify epsR 0 02 and epsG 0 04 K eyt default ON Bzm default 5 Used to accelerate Fourier transforms when calculating interstitial potential matrix elements if Keyt ON In this case the radius of the cutoff sphere in reciprocal space is set by parameter Bzm times the radius of the sphere circumscribing the Brilloiun zone Usually it is 4 6 The smaller Bzm value the faster calculation the lower the accuracy 27 69 lt SECTION ADDS gt Additional Inputs Because of the permanent deve
56. g basis sets and many panel technique e iii Total energy and force calculations for determining the equilibrium structure and phonons e iv LDA U method for strongly correlated systems e v Spin orbit coupling for heavy elements e vi Finite temperatures new e vii Full three dimensional treatment of magnetization in relativistic calculations including LDA U new e viii Non collinear magnetism new e ix Tight binding regime new e x Hoppings integrals extraction regime new This is a third edition of the programs While the first edition included three independent packages NMTASA NMTCEL and NMTRUN the second and the third edition combines NMTASA and NMTPLW techniques while NMTCEL method has been removed due to rare use The code combining NMTASA and NMTPLW packages is now called LMTART program Compared to the old NMT programs written on FORTRANTT the LMTART is written on FORTRANO0 and uses fully dynamical memory scheme No additional recompilations is now required when changing numbers of atoms spins plane waves lmax s etc The input files to the LMTART are improved and the simplest input involves only atomic charges of the atoms as well as crystal structure Unfortunately if one plans to use linear response programs like PHNPLW MAGPLW MAGASA one still has to use the old NMT packages to generate the self consistent densities Linear response programs are not yet rewritten on FORTRANO0 and are not adjusted to t
57. g the self consistency the Eny numbers will be stored to the SCFFILE In case of restart calculation they will be read from it to obtain a smooth continuation e Enu see atomdat Imt files for their default values 0 5 0 5 0 5 initial set of Enus e Dnu see atomdat Imt files for their default values 1 0 2 0 3 0 4 0 initial set of Dnus Normally it is just 1 After the blocks distributing the valence states over different s follows the description of the semicore panels 6 62 Subsection SEMI Semicore states This subsection describes semicore panels ie those states which have some small dispersion and should likely be treated as bands For the NiO there is no such states either in Ni or in O In general one may open the following keywords for the description of the semicore panels SubsectionzSEMI gt Semicore states Nsem 0 of states e Nsem see atomdat Imt files for the default value number of semicore states which will be treated as band states in separate energy windows without hybridizing with the main valence panel e see atomdat Imt files for the default value principal quantum n and angular momentum of the semicore state Use notations like 3p e Esem see atomdat Imt files for the default value the tail energy for this semicore state It should be described as a complex number Its value is closely related to the
58. he interactions T he self constent procedure just corresponds to solving multiband Hubbard model in the Hartree Fock approximation Use INPINFO ini str hop hub in this case Use RUNMODE hbr which will make a new hubbard file during the self consistent run in tight binding regime 68 15 ADDITIONAL INPUT KOVFILE If it is necessary to built your own rotational system the file describing rotational operations KOV FILE must be created Two examples of this file for cubic and hexagonal groups are given below Note that both cubic and hexagonal symmetries are understandable automatically if the symme try code is set to either C or H see the description of the symmetry code in the chapter describing STRFILE If symmetry code is absent in STRFILE the LMTART checks both C and H systems and choices the one with the largest number of operations present If the symmetry code is set to A arbitrary a specific group must be described in the KOVFILE which will be read by the LMTART Two examples for C and H systems are given below You can make your own KOVFILE using these examples KOVFILE for describing the Cubic rotational system is listed below All the expressions must be recognizable by the CALC program see the description of the calculator in the chapter describing STRFILE Cubic rotations are given after Kovalev Note the difference between the present and Kovalev numbering which is given by the second column Notations are the following e
59. he output produced by the LMTART However if the main goal is to do electronic structure total energy force calculations it is strongly recommended to use LMTART due to its simplified input and dynamical memory features There are basically two steps how the electronic structure calculation is performed within LM TART e First one does the self consistent FP calculation or optionally energy bands along directions using the LMTART code e Second one visualizes the bands density of states The LMTART can run in three different regimes e ASA overlapping atomic spheres potential is non spherical inside the spheres no interstitial region Fast and dirty provides reasonably good bands but is not sufficiently accurate for phonons and distortions e PLW plane waves non overlapping muffin tin MT spheres potential is expanded in spherical harmonics inside the spheres and Fourier transformed in the interstitial region Provides the best accuracy at the price of increasing the computation time short description of this method can be found in Ref 6 e FTB tight binding regime If hopping integrals are explicitly specified LMTART can run in tight binding mode About the notations in this document e all file names like nio ini main exe are boldfaced e all directory names like Imtart run are italicized e capitalized names like INIFILE STRFILE are made to shorten references to the MAIN INPUT CONTROL FILE for INIF
60. here to select plane waves for the Fourier transform during the distortions the number of plane waves is changed The latter can in principle lead to some errors in the energy difference for two lattice configurations 0 always use a sphere to select plane waves for the Fourier transform e Nvecs default 500 average number of lattice vectors used in the Ewald summation The program will take the number of vectors in reciprocal space approximately twice of Nvecs and the number of vectors in direct space half of N vecs see also next paragraph The program does not check the convergency of lattice sums but prints out the accuracy of the calculation see below which is the relative contribution to the sum going from the largest vectors e Evald default 1 It should be near 1 Since the ratio between numbers of generated vectors in reciprocal and direct spaces is fixed by four see previous paragraph the possibility is provided to scale this ratio by a factor of For example if 1 4 the number of generated vectors in both spaces will be the same This scaling does not change the accuracy of the lattice sums but may accelerate the calculation of those Parameter E vald 1 was chosen from the condition of fastest calculation for system with the number of atoms of order 10 at the work station IBM RISC 6000 7 3 lt SECTION TRAN gt Primitive Translations This is required section in the STRFILE It gives primitive translatio
61. ics For cubic harmonics use 2 when or yz Zx Xy 2 2 322 1 when 2 x 5x2 3 y 5y2 3 7 572 3 y x2 z2 2 2 2 x y2 z2 xyz when 67 l 3 See also file nmt run cubharm f for definition of cubic harmonics Examples are Nil 1 up 3d x2 y2 or NilG1 up 3d x2 y2 for spin unrestricted case Nil 1 3d x2 y2 for spin restricted case e To select Via Connection set the vector connecting these to sites The format to set this vector is given in the example above Any of expressions understandable by calculator can be used to set coordinates For the description of calculator see section STRUCTURE CONTROL FILE e Energy is the hopping matrix element It is not input parameter to the main program and it will be overwritten during the calculation e Overlap is the overlap matrix element between these two orbitals for orthogonal representation it is either 1 for the same orbital and 0 otherwise It is not input parameter In order to find irreducible hoppings remove lt SECTION HOPP gt completely and run the pro gram in HOP mode The LMTART will print out irreducible hoppings allowed by symmetry between the orbitals choosen Note that if some hopping integrals are not described they will be zeroized automatically HOPFILEs can be used in combination with HUBFILEs within tight binding regime FulP ot F I B In this regime hopping integrals have to be set up using the HOPFILE and the HUBFILEs will set t
62. ional Inplnv Outinv Specifies whether to perform yes or no an inversional operation after rotation 13 3 SECTION DHUB Partial occupancies At the end of the HUBFILE matrix of the occupation numbers and or correction to the LDA potential for each of the correlated state must be given 64 lt SECTI ON DHUB gt SECTI ON DLDA gt lt SECTI ON VHUB gt lt SECTI ON VCNS gt LDA U Occupations LDA occupations Hubbard correction to the potential Constrained potential HUBFILEs can be used in combination with tight binding regimes FulPot FT B In this regime hopping integrals have to be set up using HOPFILE see below The HUBFILE will set the inter actions and the self constent procedure just corresponds to solving multiband Hubbard model in the Hartree Fock approximation 65 14 ADDITIONALINPUT HOPFILE WARNING Due to a permanent development of this part of the program some input data may differ from realization This application is designed to calculate hopping matrix elements for tight binding description of the energy bands by the LMTART program This is only possible when using LMT Screened key development is not yet finished although some possibility for evaluating the hoppings is provided To be able to calculate hopping integrals a special HOPFILE must be created Use INPINFO ini str scs hop to make the LMTART read the hopfile Use RUNM ODE hop in order to update hoppings
63. is section is discussed below Note that there are two SUB SECTIONSs which can be opened within this section They will be discussed later on SECTI ON SORT gt SORT DATA Name Nil atom label Znuc 28 0000 nuclear charge Zval 10 0000 of valence electrons Zsem 0 00000 of semi electrons Zcor 18 0000 of deepcore electrons Amas 58 7000 atomic mass as in periodic table Smts 2 17900 non overlapping MT sphere Sasa ASA sphere will be determined later 19 LmaxV 6 max for the potential LmaxT 6 for the wave functions LmaxB 2 max for the basis set rtv semi controls relativistic none semi soft soft core key frozen soft spl splitting key none al ki ckup Split 0 50000 initial spin splitting Ry e Name default value is just element name title for every atom Note that this character string maximum 10 letters will be read and widely used in the output file Therefore it is recommended to use this parameter e Znuc necessary keyword no default atomic number if empty sphere specify Znuc 0 e Zval Zsem Zcor defaults exists for every atom and stored in atomdat Imt le valence charge semicore charge and deep core charge i e those atomic states which will be treated as valence bands semicore bands and atomic levels The program can treat three kinds of states 1 Valence states 1 6 those which form the
64. k grid produced using tetrahedra It is therefore not possible to type dos fat or bnd fat the program will stop in this case That is one limitation in combining different output files which has to be kept in mind Another limitation is that it is assumed that one should first do the self consistency and second calculate different properties as energy bands densities of states or wave functions It is therefore advised not to use such combinations as scf dos scf bnd etc An alternative way to set up RUNMODE line is to type the following keywords which will be interpreted as a certain combination of the files KEYWORD1 KEYWORD2 Prepare for SCF con Self consistency con scf out Fat Bands fat Density of States dos Energy Bands bnd Wave Functions psi Full Potential pot Custom There is one more option provided to set up the running mode This can be done by editing the corresponding lines in the INIFILE and will be discussed in the next Section If this is so set RUNMODE to Custom or 10 5 BANDLAB AND VISUALIZATION ISSUES A windows written software BandLab can be used to set up input files and analyze output files This software is necessary to plot bands and densities of states generated by the LMTART code 11 6 MAIN CONTROL FILE INIFILE The main control file of the full potential package has extension ini and is called INIFILE The INIFILE is separated into several sections and each of the sections contains
65. lopment of different parts of the programs there is a need to provide an additional information There are currently two additional files which can be used by the LMTART HUBFILE and HOPFILE There are two ways to indicate that the LM TART should read and update these files The first way was discussed in the Section RUNNING LMTART In that way one just uses the keyword hub or hop in setting INPINFO line An alternative way is to open lt SECTION ADDS gt in the INIFILE and provide such information here SECTI ON ADDS gt ADDITIONAL INPUTS iHub T HubFile nio hub Hubbard corrections iHop T HopFile nio hop Hoppings file iOpt OptFile nio opt Optical properties iEnr EnrFileznio enr Energy bands for weights iPntz PntFile nio pnt List of q points e iHub HubF ile Specify iHub U if it is necessary to perform LDA U calculations See chapter ADDITIONAL INPUT HUBFILE for the details e iHop HopFile Specify iHop U if it is necessary to withdraw hopping matrix elements See chapter ADDITIONAL INPUT HOPFILE for the details e iOpt OptFile Reserved for calculating the optical properties by the package OPTART not currently available e iEnr EnrF ile This file is not used by the LMTART program e iPnt PntFile This file is not used by the LMTART program 28 7 STRUCTURE CONTROL FILE STRFILE STRFILE is a second input file for the LMTART code It describes the crystal structure An example is given bel
66. lowed overlap for ASA Rcls 0 00000 Cluster size in TB calculation 255 1 2 36 2 Ek 0 10000 0 00000 1 00000 0 00000 SECTI ON SORT gt Name Nil Znuc 28 0000 Zval 10 0000 Zsem 0 00000 Zcor 18 0000 Amas 58 7000 Smts 2 17900 Srou 0 00000 Sasa Rloc 0 00000 LmaxV 6 LmaxT 6 LmaxB 2 Lrtv zsem soft Ispl none Split 0 50000 Subsecti onzLMTO IIIIII gs pdf g states for Mgn 24 4 3 5 1 110 0 Mnu 233 30 0 Enu 50000 50000 Dnu 1 0000 2 0000 IIIIII sp df g states for Mqn 2 4 4 3 Bas 1110 0 Mnu 3 330 0 Enu 50000 50000 Dnu 1 0000 2 0000 SubsectionzSEMI gt Nsem 0 SECTI ON SORT gt Name Ni2 Znuc 28 0000 Zval 10 0000 Zsem 0 00000 Zcor 18 0000 Amas 58 7000 Smts 2 17900 Srou 0 00000 of tail energies tail energies Ry SORT DATA atom label nuclear charge of of of deepcore electrons atomic mass as in periodic table non overlapping MT sphere circumscribed sphere ASA sphere will be determined later nearest neighbors sphere max for the potentia Imax for the wave functions max for the basis set controls relativistic soft core key frozen soft splitting key none al ki ckup initial spin splitting Ry Valence states valence electrons semicore electron
67. lso exists another important directory named atomdat It contains the data for each element of the periodic table There are several kinds of data files here rat input files for making self consistent free atom calculation den self consistent free atom densities calculated using the Libermann program Imt LMTO basis sets described for each element of the periodic table There also are structure data files str fcc str bcc etc describing standard crystal structures stored here for convenience By default the LMTART will use the data stored in atomdat For example after setting the atomic charges the LMTART will find self consistent free atom densities in this directory in order to produce the initial guess to the self consistent crystal density using the Mattheiss procedure The LMTO basis sets should normally not be described in the input files of the LMTART since by default after reading the atomic charges the LMTART finds corresponding Imt files in the atomdat and will set LMTO basis automatically There are of course ways to avoid the default settings All programs and data files are tared and gzipped into 2 files named as Imtart tar gz and atomdat tar gz To unpack them use the following commands 1 gunzip Imtart tar gz 2 tar x f Imtart tar Repeat these steps for atomdat tar gz The directory trees will be created automatically To be able to run LMTART it is necessary to compile the source data files few c
68. ly scaled to b a and c a ratios By default the displacements are set to zero SECTI ON DI ST DISPLACEMENT FIELD 0 0 0 0 0 0 for Nil 0 0 0 0 0 0 for Ni2 0 0 0 0 0 0 for 0 0 0 0 0 0 0 for 0 7 6 SECTION STRN Strain Matrix This optional section allows to define an applied strain filed matrix This matrix performs linear transformation of the translation vectors and the basis positions according to R new S R old For reciprocal lattice the rule is G new G old S 1 By default it is simply the unit matrix lt SECTI ON STRN gt STRAIN MATRIX 1 0 0 0 0 0 Rxx 0 0 1 0 0 0 Ryx Ryy 0 0 0 0 1 0 Rzx Rzy 22 The matrix is read in row by row as 32 do 1 1 3 READ 1 STRAI N 1 1 3 enddo In order to get true translation vectors and basis positions the program rst applies the or thorombic scaling D0 10 122 3 2 for bla do VEC 1 3 RBASR I IVEC RBASR 1 VEC ORTH 1 direct lattice BBASR I IVEC BBASR 1 ORTH I recipr lattice enddo do ATOM 1 TAU R 1 1 ATOM TAU R T ATOM ORTH 1 basis positions enddo 10 CONTI NUE C and QTR it then the strain matrix DO IVEC 1 3 do 1 1 3 RBAS I I VEC 0 00 do 1 3 RBAS 1 VEC RBAS 1 I VEC STRAIN 1 J RBASR J VEC enddo enddo ENDDO C APPLY STRAIN FOR BASIS VECTORS T S T DO ATOM 1 do 21 3 I ATOM 0 DO
69. ly used key NOVR in the INIFILE A bug in calculating exchange correlation energy for IXC 4 Vosko et al parametrization of LSDA functional has been found It is not expected to influence much on the calculated results The bug is corrected in following versions ASA1 60 CEL3 80 P LW 2 50 Generalized gradient corrections after Perdew et al added and tested Two forms are available here GGA91 and GGA96 e LMTART 5 x combines ASA and PLW packages CEL package has been removed Fully dy namical memory scheme based on 90 allocatable arrays input files are all essentially reelaborated Default input data simplify the number of parameters to be described in the input In the simplest case only atomic charges and crystal structure must be given e LMTART 6 x the following features added a Finite temperatures b Full three dimensional treatment of magnetization in the relativistic calculations including LDA U c Non collinear magnetizm d Tight binding regime e Hoppings integrals extraction regime Also gaussian broadening k space integration scheme is inserted 59 13 ADDITIONAL INPUT HUBFILE WARNING Due to a permanent development of this part of the program some input data may differ from realization The LDA U method is described in Ref 7 It turns out to drastically improve the results com paring to LDA when doing the calculations of the strongly correlated systems Another option avail able here is const
70. nd A I Lichtenstein J Phys Condens Matter 9 767 1997 8 M S Hybertsen M Schl ter and N E Christensen Phys Rev B 39 9028 1989 76
71. nning of the OUTFILE contains information read from the INIFILE All default settings are also printed out FlLEznio ini NPUTZMODERN TRACE FALSE gt XX XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX lt SECTI ON HEAD gt PROJECT HEAD title znio SECTI ON CTRL gt CONTROL PARAMETERS Lift SCF set Struc Bands SCF Lmto Bare set Bare J Screened Rspace Ful Pot set ASA PLW RadPot Rel ax set Relax RelaxP Froze FrcPul none set none J fast full SECTI ON EXCH gt EXCHANGE CORRELATI ON LDA Vosko set none Barth Gunn etc GGA none set none 91 96 SECTI 0M I TER VE PROCEDURES Niterl 50 of iterations in SCF loop Admi x12 0 10000 Adspin 0 30000 Epstot 10E 06 Epsrho 10E 06 Epsmag 10E 06 initial mixing for density initial mixing for magnetization total energy accuracy charge density accuracy magnetization accuracy Lbroy 1 Broyden mixing for low l le lbroy Nbroy 15 Broyden updated after Nbroy iters Ibroy 0 Broyden switched after Ibroy iters Admi xB 0 30000 Admi xH 0 30000 SECTI ON MAI N gt Broyden mixing parameter Mixing for high I lbroy MAIN ATOMIC DATA Natom 4 of atoms in the unit cel Nsort 3 of sorts in the unit cel Nspin 2 of spins Norbs 1 1 without 2 with spin orbit coupling Par 7 92600 lattice parameter in a u VVO 1 00000 volume compression Ovrl 1 50000 Maximum al
72. ns in units of lattice parameter Note that if orthorombicity parameters are different from 1 the y and z coordinates of primitive translations will be automatically scaled to b a and c a ratios Note that in the OUTFILE true Cartesian coordinates are printed out after all transformations SECTI ON TRAN PRIMITIVE TRANSLATI ONS 1 2 1 2 1 0 Rix Rly 12 31 1 2 1 0 1 2 Rx 27 1 0 1 2 1 2 R3x 37 7 4 lt SECTION BASS gt Basis Atoms This is required section in the STRFILE It gives positions of basis atoms in the cell in units of lattice parameter Note that if orthorombicity parameters are different from 1 the y and z coordinates of these positions will be automatically scaled to b a and c a ratios The positions can either be given in Cartesian coordinates or in the coordinates of primitive translations Switch Ibas controls this see above Note that in the OUTFILE true Cartesian coordinates are printed out after all transformations lt SECTI ON BASS gt BASIS 0 0 0 0 0 0 for Nil 1 9 1 0 1 0 for Ni 12 II 2 for 0 3123124342 for 0 7 5 lt SECTION DIST gt Displacement Field This optional section gives the possibility to set displacements for every atom from their equilibrium position Displacements are given in units of lattice parameter Note that if orthorombicity parame ters are different from 1 the y and z coordinates of these vectors will be automatical
73. o perform smooth continuation of the self consistent procedure from one run to another run It might happens however that it is useful to make the splitting at the first iteration even if the input charge density is spin polarized For example the system is too far from the self consistency or the previous calculation was done non magnetic but spin orbit coupled In the latter case the charge density file containes both spin up and spin down components which are equivalent For this purpose specify spl kickup This will suppress setting Split 0 at the first iteration 6 61 SubsectionzLM T O Valence states This optional subsection can be opened within each lt SECTION SORT gt It is devoted to describe LMTO basis set used for valence states Another optional lt SUBSECTION SEMI gt is devoted to describe semicore states Normally you do not open these subsections in the INIFILE since LMTO basis sets are already chosen for each element in the periodic table and stored in atomdat Imt files In rare cases you might need to override the default settings Below is the information of the parameters describing the LMTO basis This information can appear once or Nkap times i e for each value of kappa used If the information appears once it is assumed that it is the same for all kappas Subsecti onzLMTO Valence states IIIIII sp df g states for Ekap 0 10000 0 00000 443 main quantum numbers Bas 111 0 0
74. omments must be said here 1 Edit the file ini setup f and specify the path to the scratch and atomdat directories Also check that other items match your computer settings 2 Edit the file lib timel f and specify the call to the system subroutine to learn CPU time 3 The maximum size of every array such as maximum number of atoms Imax etc in the program should never be touched since all the arrays are allocated dynamically The file PARAM DAT existing in the old NMT versions is now removed 4 Compile all programs link them to get executable file main exe Compilation is done in two steps first compile the file mod dimart f and other mod_ f files These files contain modules which will be included in other subroutines After mod files are compiled compile all other f files Under UNIX using AIX XL Fortran Compiler this looks like XII cOw f which will compile only with optimization and will suppress all warning messages The command XII CCg f will compile only suppress optimization and provide debugging information To link use the command XII o o main exe To create a load map use the command o O main exe bloadmap map At the end of the map file a total amount of the static memory allocated by the program is printed out It is less than 2 MByte The actual core memory requirement depends on the number of atoms and other input data The LMTART prints out the allocated memory for each particular set up du
75. on 15 13 3 C operation 16 13 4 C operation 17 13 5 operation 18 13 6 operation 19 13 7 C operation 20 13 8 C operation 21 rotations along arbitrary axe inversion combi nati ons 74 13 22 13 23 13 13 10 11 12 operation operation operation 79 16 Acknowledgements I greatly acknowledge Dr Andrej Postnikov who has initiated writing of this manual Part of the developments has been done in collaboration with my brother Dr Dmitrij Savrasov Special thanks to Prof Ole Andersen and Dr Ove Jepsen who are my LMTO teachers 17 COPYRIGHT These programs are a free software for scientific and or educational purposes It is not allowed to redistribute them without prior written consent of the Copyright owners It is illegal to commercially distribute these programs as a whole or incorporate any part of it into a commercial product References 1 O K Andersen Phys Rev B 13 3050 1975 2 P Hohenberg and W Kohn Phys Rev 136 B864 1964 3 W Kohn and L J Sham Phys Rev 140 A1133 1965 4 For a review see also Theory of the Inhomogeneous Electron Gas edited by S Lundqvist and S H March Plenum New York 1983 5 S Y Savrasov and D Y Savrasov Phys Rev B 46 12181 1992 6 S Y Savrasov Phys Rev B 54 16470 1996 7 For a review and complete set of references see e g V Anisimov F Aryasetiawan a
76. or this particular l channel Cny is the estimated center of the l band Wny is its width All the estimates are done using potential parameter relations 49 Bands started 2kappa spin up panel 1 Eny Dny 65829 1 00000 2 1218 2 0000 41200 3 0000 Eny Dny 65829 1 00000 2 1218 2 0000 41200 3 0000 Eny Dny 1 1583 1 0000 2 6218 2 0000 91200 3 0000 Eny Dny 1 1583 1 0000 2 6218 2 0000 51200 3 0000 Eny Dny 10133 1 0000 39842 2 0000 Eny Dny 1 0733 1 0000 39842 2 0000 2kappa spin dn panel 1 Eny Dny 1 1583 1 00000 2 6218 2 0000 91200 3 0000 Eny Dny 1 1583 1 00000 2 6218 2 0000 97200 3 0000 Eny Dny 65829 1 00000 2 1218 2 0000 41200 3 0000 Eny Dny 65829 1 00000 2 1218 2 0000 41200 3 0000 Eny Dny 1 0733 1 0000 39842 2 0000 Eny Dny 125 38 CUR mem Mb 4 03 Band Structure Calculation of with for Nil center center center for Nil center center center for Ni2 center center center for Ni2 center center center for 0 center center for 0 center center for Nil center center center for Nil center center center for Ni2 center center center for Ni2 center center center for 0 center center Cny Wn y Et 100 65829 6 0679 for 4s state 2 1218 2 8435 for 4p state 41200 42234 for 3d state Cny Wn y Et 1 00 65829 6 0679 for 4s st
77. other one is the output system If hoppings are not known these two systems are the same If hoppings are already calculated and if one wants to rotate them from one system to another one one can use input output coordinate system setups If InpSys OutSys keywords are set to local the global coordinate system will be rotated by applying a rotational operation The following keywords set this rotational operation e InpAxis OutAxis Axis along which the rotation of the global coordinate system is performed e InpAngle OutAngle Angle of rotation the global coordinate system along the rotational axis e Inplnv Outinv Specifies whether to perform yes or no an inversional operation after rotation 14 3 SECTION HOPP Description of Hoppings In this part of the input you must select which of the hopping matrix elements to calculate Hopping element is defined between two or the same orbitals In the first line total number of hopping elements keyword Nhop which is supposed to calculate must be given Only irreducible hopping integrals have to be given i e those which cannot be obtained by applying group operation e To select orbital From and To specify a sort title then atom number as listed in STRFILE op tionally spin up dn then main quantum number orbital quantum number s for 1 0 p for 1 1 etc then magnetic quantum number in brackets Values of m 3 2 1 0 1 2 3 are readable for spherical harmon
78. oup is done automatically in most cases The program checks cubic and hexagonal rotational systems and choices the one with the largest numbers of operations found There are three checks made First the program assumes that atoms with the equivalent charges are equivalent second the program sorts out those atoms with crystallographically non equivalent positions and third the program uses input IS array establishing non equivalent sorts If crystal group found in case 2 and 3 are different a warning message is given In principle the non equivalence of cases 2 and 3 is possible when e g doing spin polarized calculations since crys tallographically equivalent atoms may be non equivalent due to different magnetization example antiferromagnetic NiO 9 3 Finding Spherical Harmonics Expansions The following messages prints non zero expansion coefficients of the spherical harmonics for the charge density which are allowed by symmetry MakeSYM started CPU 81000 CUR MAX mem Mb 387 587 Start finding LM expansions for Position 00000E400 00000 400 00000 400 for Nil LMTO basis set is expanded in spherical harmonics up to Lmax 6 Charge density is expanded in spherical harmonics up to Lmax 6 Non zero elements allowed by symmetry are the following 0 m 0 2 m 2 1 1 2 24 4 3 2 1 0 1 2 3 4 6 m 6 5 4 3 2 1 0 1 2 3 4 5 6 Total of non zero components found 27 Posi
79. ow Fl LEznio str I NPUTZMODERN KKK KKK KK KK KKK KKK KKK KK KK KKK KK KKK K KKK KKK K KK KK KK KKK KK K K lt SECTI ON HEDS gt STRUCTURE TITLE Slabl Ni 0 SECTI ON CTRS gt CONTROL STRUCTURE Natom 4 of atoms in unit cel BtoA 1 0000 orthorombicity along b CtoA 1 0000 orthorombicity along c Istrn 1 distort cutoff sphere Nvecs 500 vectors in Evald method Evald 1 0000 splitting factor there SECTI ON TRAN gt PRIMITI VE TRANSLATI ONS 1 2 1 2 1 0 Rlx Rly R1z 1 2 1 0 1 2 R2x R2y 27 1 0 1 2 1 2 R3x R3y R3z SECTI ON BASS gt BASIS ATOMS 0 0 0 0 0 0 for Nil 1 0 1 0 for Ni2 1 2 1 2 1 2 for 0 3 2 3 2 3 2 for 0 There is a first control line establishing that the file is STRFILE and MODERN input is used Another option INPUT CLASSIC is planed to be added for compatibility with the NMT programs There are several sections which can be opened with STRFILE 7 1 SECTION HEDS Structure title Optional section to provide the title of the crystal structure A single keyword Slabl is used for this purpose SECTI ON HEDS gt STRUCTURE TITLE Ni 0 7 2 lt SECTION CTRS gt Control Structure This section describes some control parameters lt SECTI ON CTRS gt CONTROL STRUCTURE Natom 4 of atoms in unit cel BtoA 1 0000 orthorombicity along b 29 CtoA bas bz calc Istrn Nvecs Evald 0000 orthorombicit
80. pa basis set must be chosen to make sure that the result of the band structure calculation is well convergent The values for these kappa s are not that important 18 the only condition is that they should be separated from each other by the energy of the order 1 Ry to avoid linear dependency of the LMTOs Most popular choice here is negative kappa basis set is formed with 12 0 1 Ry 22 1 0 Ry and 32 2 5 Ry The advantage of the negative energies is that they allow to avoid singularities of the structure constants connected with the free electron poles Another choice is positive kappa basis set is formed with the first placed in the center of gravity of the occupied band another two kappas are placed with the step 1 Ry above ie 12 0 4 22 1 4 Ry and 32 2 4 Ry Note that for the positive kappa case small imaginary part 0 03 Ry or so must be added to avoid singularities in the structure constants Positive kappa basis set reminds an expansion over plane waves while negative kappa basis looks closer to the LCAO linear combination of atomic orbitals like representation For the ASA version usage of the multiple kappa basis is not important single kappa basis is always OK The tail energy can be fixed to 0 or slightly smaller value 0 1 Ry to avoid structure constant singularity as was proposed in the original paper 1 e Ovrl default 1 2 maximum allowed overlap for atomic spheres can be controlled by this parameter If th
81. pecified see below e RadPot This parameter is used to control adjustment of the radial wave functions to the spherical part of the potential Normally the radial Schr dinger s equation is solved with the spherical potential at the current iteration In case of spin polarized calculation the equation is solved for both spin up and spin down potential and therefore radial wave functions have a spin dependence T here are however special cases when it becomes useful to solve radial Schr dinger s equation not with the spin dependent potential but with the average potential Vup Vdn 2 This eliminates explicit dependence of the radial wave functions from the spin index It is necessary for example when calculating susceptibility functions using linear response theory Another option is provided to froze radial wave functions for one particular spherical potential and do not recalculate them at every iteration of the self consistency If radial wave functions are frozen then the calculation of forces is exact in the sense that the calculated force is exact derivative of the LM TO expression of the total energy without any further assumptions The parameter RadP ot can take one of the following values Relax default Adjust radial wave functions to spin dependent potential This is what is usually done and must be used in most cases RelaxP Adjsut radial wave functions to spin average part of the potential This eliminates the dependen
82. phere circumscribed sphere ASA sphere will be determined later nearest neighbors sphere max for the potentia Imax for the wave functions max for the basis set controls relativistic soft core key frozen soft splitting key none al ki ckup initial spin splitting Ry Valence states ASA sphere will be determined later nearest neighbors sphere for the potentia max for the wave functions max for the basis set controls relativistic soft core key frozen soft splitting key none al ckup initial spin splitting Ry Valence states none sem Ekap 0 10000 0 00000 main quantum numbers LMTO basis set choice of Enu s 50000 3 0000 1 00000 0 00000 main quantum numbers LMTO basis set choice of Enu s 50000 3 0000 Semicore states semicore states semicore electrons none sem Ekap 0 10000 0 00000 main quantum numbers 38 Bas 11000 LMTO basis set Mnu 3 300 0 choice of Enu s Enu 50000 50000 Dnu 1 0000 2 0000 lt pdf g states for Ekapz 1 00000 0 00000 Mgn 2 2 main quantum numbers 11000 LMTO basis set Mnu 3 300 0 choice of Enu s Enu 50000 50000 Dnu 1 0000 2 0000 lt Subsection SEMl gt Semicore states Nsem 0 of semicore states SECTI ON OUTS gt OUTPUT CONTROLS cons 1 confile nio con s
83. rained LDA calculations See Ref 8 for a complete description To include LDA U and or LDA C option a special HUBFILE must be created Use INPINFO ini str scs hub to make the LMTART read the hubfile Use RUNMODE scf hbr in order to create output hubbard file which will have an extension hbr You can rename it to hub file if you think execution was successful An example of this file for NiO system is given below FI LE HUBFILE NPUT MODERN gt X X XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX lt SECTI ON CTRL gt CONTROL PARAMETERS Scheme LDA UI 3 LDA U1 LDA C LDA CUI 4 Units Ry Units eV Ry available Yharm Cubic Cubic Spherical harmonics Cubic Cubic Spherical harmonics Rspin One One Both spins to read Rorbs 0 One Both orbits to read Format Compl ex Real Complex input output lt SECTI ON CORR gt CORRELATED STATES 2 of correlated states cStatezNi 101 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle O0 pi OutAngle 0 rotational angle Inplnv zno Outinv no apply inversion after rotat FO 0 58800 F2 0 60123 F4 0 37877 Slater integrals CStatezNi 2002 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle O0 pi OutAngle 0 rot
84. ram evaluating the total energy program ENERGY see source file energy f starts by printing the partial numbers and densities of states for every atom and for every energy panel Different contributions to the total energy are printed afterwards Energy started CPU 213 40 CUR MAX Mb 4 11 9 36 Occupation numbers for the 1th panel E 3838274 D Summed over tail energies partial states for Nil spdf TOS 2128 2243 1 105 3347 01 spdf MAG 5338E 01 34876 01 1 973 1598E 03 spdf up TOS 1331 1296 4 839 1681E 01 spdf dn TOS 7973bE 01 9474E 01 2 866 1665E 01 spdf 005 1 537 6765E 01 6517E 01 1563E 01 spdf dn DOS 2755 4877E 01 168 3 3135E 03 Summed over tail energies partial states for Ni2 spdf TOS 2128 2243 1 105 3347 01 spdf MAG 5338 01 3487E 01 1 973 1598E 03 spdf up TOS 7973bE 01 9474E 01 2 866 1665E 01 spdf dn TOS 1331 1296 4 839 1681E 01 spdf 005 2755 4877E 01 168 3 3135E 03 spdf dn DOS 1 537 6765E 01 6517E 01 1563E 01 53 Summed over tall energies partial states for O spdf TOS 1 139 4 442 2241F 01 5349E 02 spdf MAG 3553 14 3109 14 4406E 15 6388E 15 spdf up TOS 8696 2 221 1124E 01 2675E 02 spdf dn TOS 8696 2 221 1124E 01 2675 02 spdf 005 5647 1 467 4290E 01 6397E 01 spdf dn DOS 5647 1 467 4290E 01 6397E 01 Different contributions for the o
85. rating 9 11 Preparing Structure Constants 9 12 Finding Full Potential 9 13 Calculating Energy Bands 9 14 Brillouin Zone Integrals 9 15 Constructing Charge Density 9 16 Renormalizing Core Levels 9 17 Evaluating Total Energy 9 18 Evaluating Forces 9 19 Mixing Charge Densities 10 CORE MEMORY 11 ERROR MESSAGES 11 1 Errors connected with input 11 2 Errors connected with iterative procedures 11 3 Other rror s r sis en Wi p h Cus hes 12VERSIONS DIFFERENCES 13ADDITIONAL INPUT HUBFILE 13 1 lt SECTION CTRL gt Control Parameters 13 2 lt SECTION CORR gt Correlated States 14 ADDITIONAL INPUT HOPFILE 14 1 lt SECTION CTRL gt Control Parameters 14 2 lt SECTION TBAS gt Tight Binding Basis 15 ADDITIONAL INPUT KOVFILE 16 A cknowledgements 17 COPYRIGHT 76 76 1 INTRODUCTION The full potential linear muffin tin orbital Ref 1 FP LMTO programs described here are de signed to perform band structure total energy and force calculations within the methods of density functional theory DFT Refs 2 3 4 Main features include i Local spin density approximation LSDA available in many parametrizations together with the gradient corrected density functionals GGA91 amp GGA96 ii Multiple LMTO possibly tight bindin
86. rbitals with many kappas gt Diagonal cross Spin up occupations for Nil State Eny Val ue Ry DTOS 105 4 center 65829 1331104 0000000EF 00 4p center 2 1218 1296099 0000000EF 00 jd center 41200 4 839174 0000000E 400 Diagonal cross spin dn occupations for Nil State Eny Val ue Ry DTOS 105 4s center 1 1583 1973114E 01 0000000 00 4p center 2 6218 9473707E 01 0000000 00 3d center 97200 2 865867 0000000EF 00 Diagonal cross spin up occupations for Ni2 State Eny Val ue Ry DTOS CT0S 4s center 1 1583 1973114E 01 0000000 00 4p center 2 6218 9473707E 01 0000000 00 3d center 97200 2 865867 0000000EF 00 Diagonal cross spin dn occupations for Ni2 State Eny Val ue Ry DTOS 105 4 center 65829 1331104 0000000EF 00 4p center 2 1218 1296099 0000000EF 00 jd center 41200 4 839174 0000000E 00 Diagonal cross spin up occupations for 0 State Eny Val ue Ry DTOS CTOS s center 1 0733 8696054 0000000E 400 2p center 39842 2 221096 0000000 00 Diagonal cross spin dn occupations for 0 State Eny Val ue Ry DTOS 105 2s center 1 0733 0696054 0000000 400 2p center 39842 2 221096 0000000E 400 E ptn MT INT parts are 10086 92 6850260 E cou M 1 Z0 parts are 12562 84 9838957 4285961E 02 E xc MT INT parts are 275 3543 1 843034 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX X BAND ENERGY 12 282416055293 CORE ENERGY 3631 4045016318
87. red containing one line with the lower and upper energy limits and the number of divisions like for instance 0 6 0 8 400 Then partial densities of states are put in the same file for 400 energies in the example above As soon as there is no well justified way to define partial l decomposed densities of states in the full potential calculation what is actually calculated is the total density of states per unit cell decomposed proportionally to n 1 contributions within the muffin tin spheres The density of states can be plotted using BandLab windows written software iScf ScfFile This is the file for storing the output charge density The file is updated at the end of every iteration Since there are actually two SCFFILEs one for the input charge density and another is for the output charge density they must have different names in order to avoid rewriting of the input file Usually the input charge density file has an extension SCS nio scs in the example for NiO while the output SCFFILE has an extension scf nio scf in the example for NiO Specifying iScf T will not produce the output SCFFILE Actually it will be produced and erased at the end of the execution Specifying iScf C will produce the output SCFFILE If the file with the same name already exists the program will terminate Specifying iScf U will produce the output SCFFILE regardless if the file with the same name exists or not if it exists it will be replaced A us
88. ring the execution 4 RUNNING LMTART One runs LMTART program either interactively or using a batch job There are three control lines read by the LMTART at the beginning of its execution The first line characterizes the project title The second line provides input information by establishing input files read by the LMTART The third line provides run mode information by setting the output files produced by the LMTART The input and output files used by the LMTART have standard naming convention the file names are set according to the project title the files extensions characterize data stored As an example if one does the calculation of the electronic structure for NiO one first creates the directory Imtart dat nio This directory will contain all input and output files produced by the LMTART Second one has to do self consistent total energy calculation for NiO One can entitle this project as total or scf or just nio Another way to entitle projects is to relate the calculation according to approximations used as e g asa or plw Let s pick up total now There are two basic input files which are required to run LMTART INIFILE which contain atomic data and STRFILE which contain crystal structure They have standard extensions ini and str Assuming that the project is called total the filenames will correspondingly be total ini and total str The same naming convention is valid for all other files there is a self consisten
89. rogram determines MT sphere radii MakeSMT started CPU 81000 CUR JMAX mem Mb 587 587 43 Start finding optimal MT spheres Charge checking 28 000 27 991 for Nil ula4 savrasov atomdat den ni Charge checking 28 000 27 991 for Ni2 u a4 savrasov atomdat ni Charge checki ng 8 0000 1 9975 for 0 u a4 savrasov atomdat den o Position Q0000E 00 00000 400 00000E 00 for Nil MT sphere read from input INIFILE 2 179000 MT sphere from Hartree potential 2 179650 MT sphere blowed until touching 2 179650 MT sphere is now set to the value 2 179000 Position 1 0000 1 0000 1 0000 for Ni2 MT sphere read from input INIFILE 2 179000 MT sphere from Hartree potential 2 179650 MT sphere blowed until touching 2 179650 MT sphere is now set to the value 2 179000 Position 50000 90000 950000 for 0 MT sphere read from input INIFILE 1 783000 MT sphere from Hartree potential 1 783350 MT sphere blowed until touching 1 783350 MT sphere is now set to the value 1 783000 Position 1 5000 1 5000 1 5000 for 0 MT sphere read from input INIFILE 1 183000 MT sphere from Hartree potential 1 783350 MT sphere blowed until touching 1 783350 MT sphere is now set to the value 1 783000 Maxi mum overlap allowed from setup 1 500000 Overlap required to fill volume 1 228859 Overlap finally set to the value 1 228859 Nrad 320 Smt 2 179000
90. s none sem Ekap 0 10000 0 00000 main quantum numbers LMTO basis set choice of Enu s 50000 3 0000 1 00000 0 00000 main quantum numbers LMTO basis set choice of Enu s 50000 3 0000 Semicore states of semicore states SORT DATA atom label nuclear charge of valence electrons of semicore electrons of deepcore electrons atomic mass as in periodic table non overlapping MT sphere circumscribed sphere 37 Sasa Rloc 0 00000 LmaxV 6 LmaxT 6 LmaxB 2 Lrtv zsem soft Ispl none Split 0 50000 Subsecti onzLMTO IIIIII states for Mgn 24 4 3 5 1 110 0 Mnu 233 30 0 Enu 50000 50000 Dnu 1 0000 2 0000 IIIIII s pdf g states for Mqn 2 4 4 3 Bas 1110 0 Mnu 3 330 0 Enu 50000 50000 Dnu 1 0000 2 0000 SubsectionzSEMI gt Nsem 0 SECTI ON SORT gt Name 0 Znuc 8 00000 Zval 6 00000 Zsem 0 00000 Zcor 2 00000 Amas 15 9994 Smts 1 78300 Srou 0 00000 Sasa Rloc 0 00000 LmaxV 6 LmaxT 6 LmaxB 1 soft spl none Split 0 00000 Subsecti onzLMTO IIIIII gs pdf g states for Man 2 2 of SORT DATA atom label nuclear charge of valence electrons 0 of deepcore electrons atomic mass as in periodic table non overlapping MT s
91. soft default soft deep core always fully relativistic spl Split This controls the splitting of the up and down potential spl none default assumes no permanent splitting of the spin up and spin down components of the potential which models in this case applying an external magnetic field 15 always with permanent splitting on each 21 iteration then Split is the splitting between spin up and spin down components of the potential in Ry This is done according to V3 r 16V 1 where V is the splitting and runs from 1 to 2 for spin up and spin down components respectively Note then if Ispl2none but Split is not zero the latter will be used only at the first iteration Specify spl2none and some non zero splitting when doing spin polarized calculation and starting from NON spin polarized charge density Then the input charge density file contains only charge density and no spin densities the potential for spin up and spin down states is equivalent and must be splitted to push the system out of the paramagnetic solution The magnetization density will be artificially introduced after the first iteration At the following iterations Split will be set to zero automatically and if the system tends to be magnetic the self consistent procedure should converge to it If one continues self consistency starting from the SPIN POLARIZED charge density then non zero splitting in INIFILE will be ignored This is done in order t
92. t PLW option They are not accurate within ASA See also file tart run frc forces f for more comments 6 3 lt SECTION EXCH gt Exchange Correlation This section is devoted to set up approximations for the exchange correlation functional of the density functional theory It contains two keywords controlling LDA and GGA parts SECTI ON EXCH gt EXCHANGE CORRELATI ON LDA Vosko set Gunn etc GGA none set none 91 96 e LDA None not inculded Barth after von Barth and Hedin Gunn after Gunnarsson and Ludqvist Moruzzi after Moruzzi Janak and Williams Vosko default after Vosko Wilk and Nussair formally exact LDA parametrization based on the Monte Carlo data Perdew after Perdew and Wang local part of GGA 1991 very similar to Vosko Wilk and Nussair data Gaspar Gaspar Kohn and Sham with no correlation e GGA 15 None default No generalized gradient approximations is used Plane LDA calculation is done 91 Switches ON generalized gradient approximation of Perdew and Wang 1991 96 Switches ON most recent generalized gradient approximation of Perdew et al 1996 Produces very similar results as 91 6 4 lt SECTION ITER gt Iterative Procedures lt SECTION ITER gt describes iterative procedure limits and mixing parameters There many optional keywords in this section of them have their default values One might spe
93. t charge density file SCFFILE which will be called total scf there is a standard output file OUTFILE which will be called total out etc Understanding this naming convention it is easy to understand the input lines read by the LMTART during its run e PROJECT Set project title as the first input line while starting LM TART This will be the word total for our example e INPINFO Set input file extensions separated by sign at the second line This is in simplest case just ini scs str meaning that only total ini and total str are supposed to be read by the LMTART If starting charge density is known from the previous run of the LMTART SCSFILE with extension SCS the program also reads total scs If total scs is absent the program will create it There also are two more input files which can be used by the LM TART HUBFILE extension hub for setting up the data of strongly correlated electrons e g for LDA U calculations HOPFILE extension hop is used to withdraw hopping integrals for building tight binding parameters Therefore the INPINFO line may include such combinations as ini str 5 5 hop ini scs str hub ini str hub hop etc depending on the aim of the calculation An alternative way to set up RUNMODE line is to type the following keywords which will be interpreted as a certain combination of the files KEYWORD1 KEYWORD2 Standard ini scs str H ubbards ini scs str hub H oppings ini scs str hop e RUNMODE Th
94. t up such as of k points tail energies etc and 24 the structure constants will be read If the stored information does not match current set up the structure constants will be recalculated Setting iCon U is advised in most cases iFtr lt FtrFile gt file for storage the screened structure constants in real space when LM T O R Space switch is used The behavior is the same as for the CONFILE iPsi lt PsiFile gt file for storage the wave functions In fact only the coefficients in the expansion of the wave function into the LMTO basis are stored The wave functions might be necessary for applications The meaning of the key iPSi as above Usually iPsi T No restart from this file can be performed iBnd lt BndFile gt file for storage the energy bands Setting iBnd C allows to withdraw the energy bands in the tetrahedron gird This storage can be useful to plot the Fermi surface The LMTART will stop after calculating the energy bands iPot lt PotFile gt Specify iPot C to save the full potential information iFat FatF ile Specify iFat W to store the energy bands along high symmetry directions and information about the partial orbital character of the bands This is extremely useful to un derstand the chemistry of the compound The fat bands can be plotted with help of BandLab windows written software iDos lt DosFile gt Specify iDos C to calculate the density of states Here a starting DOSFILE should first be prepa
95. tAngle 0 rotational angle Inplnv no Outinv no apply inversion after rotat F0 0 58800 F2 0 60123 F4 0 31877 Slater integrals e Ncrl of states which are considered as correlated must be given CState pointers to the atom and orbital for every correlated state Syntax is EIQN nl where El is element title N is atomic position as given in STRFILE nl is main and orbit quantum numbers F0 F2 etc for each of the correlated state selected by atom number main quantum number orbital quantum number Slater integrals must be given For d electrons the knowledge of on site Coulomb U and exchange integral J defines Slater integrals as follows U FJ FO 14 and F 0 625 One can change or choice coordinate systems for the correlated orbitals There are two systems one is input system and another one is the output system If occupancies are not known these two systems are the same If occupancies are already calculated and if one wants to rotate them from one system to another one one can use input output coordinate system setups If npSys O utSys keywords are set to local the global coordinate system will be rotated by applying a rotational operation The following keywords set this rotational operation InpAxis OutA xis Axis along which the rotation of the global coordinate system must be performed InpAngle OutAngle axis Angle of rotation the global coordinate system along the rotat
96. tch N spin 2 you cannot specify nspin 1 and norbs 2 i e spin orbit coupling and NO spin polarization If spin orbit coupling is ON then spin polarization is always assumed In case non magnetic calculation is required like Pb for example specify initial splitting of the potential see parameter Split below equal to zero by default it is not zero If after self consistency is reached for non magnetic spin orbit coupled calculation the spin polarization has to be included specify some splitting and set Ispl kickup see also below Do not forget to set ispl none after one run since ispl kickup will always split the potential at the beginning of every run Notes to orbital magnetism spin polarized spin orbit coupled calculation makes non zero average orbital moment The program calculates orbital contribution to the magnetic moment and prints it out However no contribution to the potential arises from the orbital moment in LSDA Therefore the spin densities remain unchanged In all places where the magnetic moment is calculated and printed out it is SPIN magnetic moment WITHOUT orbital contribution The orbital contribution is printed out separately and must be added to the spin moment in order to obtain the total magnetic moment Notes to the group symmetry since spin orbit coupling operator lowers the symmetry of crystal group do not wonder if after switching SO coupling the crystal group will contain only 8 operations instead of 4
97. the position 3 gt V up S 4396388 RO up S 3139612E 01 P up S 4345041 PD up S 3147958E 01 P up 0 2 8 940579 PD up 0 2100194 V dn S 4396388 RO dn S 3139612E 01 P dn S 4345041 PD dn S 3147958E 01 P dn 0 2 8 940579 PD dn 0 2100194 M S 0000000E400 PM S 0000000E 00 Input data for 0 in the position 4 gt V up S 4396388 RO up S 3139612E 01 P up S 4345041 PD up S 3147958E 01 P up 0 2 8 940579 PD up 0 2100194 V dn S 4396388 RO dn S 3139612E 01 P dn S 4345041 PD dn S 3147958E 01 P dn 0 2 8 940579 PD dn 0 2100194 M S 0000000E400 PM S 0000000E 00 Average potential over the sphere boundaries is 3895194 Average potential in the interstitial region is 1135063 Total charge in the interstitial region must be 4 103864 Total charge found via fourier transform is 4 103864 Auxilary density renormalization coefficient is 9997709 Magnetization in the interstitial region is 0000000E 00 Total magnetization found in elementary cell is 0000000E 00 PyLIPOT finished CPU 125 38 CUR MAX mem Mb 6 01 9 36 9 13 Calculating Energy Bands After constructing the full potential the execution of the program goes to the package of program for solving the eigenvalue problem of the LMTO method It is controlled ba the program BANDS see source file bands f Information about choice of Eny is prited below Eny Dny stand for the Ee De values used f
98. tion 1 0000 1 0000 1 0000 for Ni2 LMTO basis set is expanded in spherical harmonics up to Lmax 6 Charge density is expanded in spherical harmonics up to Lmax 6 Non zero elements allowed by symmetry are the following 0 m 0 2 m 2 1 1 2 m 4 3 2 1 0 1 2 3 4 6 m 6 5 4 3 2 1 0 1 2 3 4 5 6 Total of non zero components found 27 Position 50000 50000 50000 for 0 LMTO basis set is expanded in spherical harmonics up to Lmax 6 Charge density is expanded in spherical harmonics up to Lmax 6 Non zero elements allowed by symmetry are the following 0 m 1 m 1 0 1 2 m 2 1 1 2 3 m 3 2 1 0 1 2 3 m 4 3 2 1 0 1 2 3 4 5 m 5 4 3 1 0 1 3 4 5 l 6 m 6 5 4 3 2 1 0 1 2 3 4 5 6 Total of non zero components found 46 Position 1 5000 1 5000 1 5000 for 0 LMTO basis set is expanded in spherical harmonics up to Lmax 6 Charge density is expanded in spherical harmonics up to Lmax 6 Non zero elements allowed by symmetry are the following 0 m 1 m 1 0 1 2 m 2 1 1 2 3 m 3 2 1 0 1 2 3 4 m 4 3 2 1 0 1 2 3 4 5 m 5 4 3 1 0 1 3 4 5 6 m 6 5 4 3 2 1 0 1 2 3 5 6 Total of non zero components found 46 MakeSYM finished CPU 81000 CUR MAX Mb 587 3581 9 4 Determining MT spheres After finding non zero expansion coefficients the p
99. tructure constants lftr 0 ftrfile ftr screened constants Ipsiz 0 psifilezpsi wave functions Iscr 0 scrfile scratch nio scr0l scratch storage Ibndz 0 bndfile nio bnd band structure Ipotz 0 potfile pot full potentia lfat 0 fatfile fat fat bands 005 0 dosfile dos density of states Iscf2 2 scffileznio scf charge density lout 2 outfileznio out output file SECTI ON FFTS gt FFT GRIDS Nfull 13 fully filled bands NatEF of bands crossing Ef Broad 0 10000 Linear response broadendi ng EFermi 0 00000 Approximate Fermi energy Ry Ndiv 4 4 4 Tetrahedron mesh Ndic 1 1 1 Tetrahedron mesh for semicore Nfft s 7 FFT mesh will be determined below EpsR 0 02000 PseudoHankel accuracy EpsG 0 04000 PseudoHankel accuracy BZM 5 00000 BZ radi us KeyT 0n Teilor key On Off SECTI ON ADDS gt ADDITIONAL INPUTS Ihubz 0 0 lopt 0 lenr 0 Ipntz 0 hubfile nio hub hop opt enr pnt filezhop filezopt filezenr filezpnt Hubbard corrections Hoppings file Optical properties Energy bands for weights List of q points This information is printed only to test the correctness of the input data The next output lines contain the information read from the STRFILE 39 lt lt lt STRFILE READ gt gt gt lt FILE nio str I NPUT MODERN gt KKK KKK KK KK KKK KKK KKK KK KK KK KKK KK KK KKK KKK K KK KK K
100. y along c basis coordi nates BZ choice calculator switch distort cutoff sphere 500 vectors in Evald method 1 0000 splitting factor there gt Lr FF wx e Natom no default this value must always be present in STRFILE total number of atoms in the unit cell e BtoA CtoA defaults are 1 0 1 0 orthorombicity parameters e bas switch how to interpret atomic coordinates 1 default basis vectors are given in Cartesian system 0 basis vectors are given in units of primitive translations e bz e calc switch for Brillouin zone construction 1 default Brillouin zone translations are set up automatically as reciprocal lattice trans lations 0 BZ translations are read from lt SECTION ZONE gt in the STRFILE The idea is it may be useful if the automatic Brillouin zone has too pathological shape for dividing into tetrahedra switch for using the calculator to translate the expressions 1 default the calculator is for interpreting the expressions in the sections TRAN BASS STRN DIST ZONE DIRS Every line can contain any simple ex pressions brackets are allowed without restrictions special functions like COS SIN TAN EXP LOG SQRT CBRT X 1 3 are allowed in the format of FORTRAN but nesting of the special functions is not allowed Special constant PI 3 1415 can be specified Degrees like
101. zation coefficient of the val density is 9975595 Fuli RHO finished CPU 213 15 CUR MAX mem Mb 9 16 Renormalizing Core Levels 6 28 9 36 The renormalization of the deep core levels program RENCOR see source file rencor f for each atom results in the following output table ever RenCOR started CPU 213 15 CUR MAX mem Mb Orbital n j el Levels Ry for Nil Zcor 18 000 151 2 1 0 1 2 2 600 7811 deepcore 251 2 2 0 1 2 2 70 57977 deepcore 201 2 2 1 1 2 2 61 46961 deepcore 20312 2 1 3 2 4 60 18755 deepcore 351 2 j 1 2 2 713606 deepcore 6 08 9 36 301 2 3 Ak 2 2 3 942613 deepcore 3p3 2 3 1 3 2 4 3 779989 deepcore 303 2 d 2532 4 valence 345 2 J s d 4 valence 45112 4 0 1 2 2 valence Orbital n el Levels Ry for 2 Zcor 18 000 151 2 1 0 1 2 2 600 7811 deepcore 251 2 lo 2 70 57977 deepcore 2p1 2 id 2 61 46961 deepcore 2p3 2 4 60 18755 deepcore 351 2 3 0 1 2 2 6 713606 deepcore 301 2 3 1 1 2 2 3 942613 deepcore 3p3 2 3 1 3 2 4 3 779989 deepcore 3d3 2 3 2 3 2 4 valence 3d5 2 j 2 5 2 4 valence 45112 4 0 1 2 2 valence Orbital n j el Levels Ry for O Zcor 2 0000 151 2 1 0 1 2 2 36 42931 deepcore 25112 12 2 valence 201 2 22151 2 valence 203 2 2 IL 3g 2 valence RenCOR finished CPU 213 36 CUR MAX mem Mb 6 08 9 36 9 17 Evaluating Total Energy The work of the prog

FULL-POTENTIAL PROGRAM PACKAGE"LMTART" USER`s MANUAL

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FULL-POTENTIAL PROGRAM PACKAGE&quot;LMTART&quot; USER`s MANUAL

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FULL-POTENTIAL PROGRAM PACKAGE"LMTART" USER`s MANUAL