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USER's MANUAL - Max-Planck

1. gt V up S 4396388 RO up S 3139612E 01 P up S 4345041 PD up S 3147958E 01 P up 0 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 8 940579 PD dn 0 2100194 M S 0000000E 00 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 xxxxx FullPOT finished CPU 125 38 CUR MAX mem Mb 6 01 9 36 11 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 E Dy values used for this particular channel Cny is the estimated center of the band Wny is its width All the estimates are done using potential parameter relations xxxxx Bands started CPU 125 38 CUR MAX mem Mb 4 03 9 36 2kappa spin up panel 1 Band Structure Calculation of E k with Eny Dny Cny Wny Et 100 for Nil 65829
2. 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 dependence 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
3. 67 A operation 9 pi sqrt 3 2 1 2 0 A operation 8 pi 1 2 sqrt 3 2 0 A operation 7 pi 0 1 0 A operation 12 pi 1 2 sqrt 3 2 0 A operation 11 pi sqrt 3 2 1 2 0 I operation 13 C operation 14 13 2 C operation 15 13 3 C operation 16 13 4 C operation 17 13 5 C operation 18 13 6 C operation 19 13 7 C operation 20 13 8 C operation 21 rotations along arbitrary axe inversion combinations 68 13 22 13 23 13 24 13 10 11 12 operation operation operation 69 13 DRAWING THE BANDS FATFILE When RUNMODE is set to fat the energy bands and partial characters should be computed along the directions in the Brillouin zone Before such calculation is performed FATFILE containing optionally number of k points and optionally list of directions should be created An example of this file for NiO system is given below lt FILE FATFILE INPUT MODERN gt FEA RIA RA RAK I 3K aK K I A RAI A A 3K KK KK a KK A kk lt SECTION CTRL gt CONTROL PARAMETERS nDivDir 20 13 1 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below lt SECTION CTRL gt CONTROL PARAMETERS nDivDir 20 e nDivDir default 20 of divisions to set up the k grid along high symmetry directions List of high symmetry lines can be specified in the STRFILE F
4. Bas Mnu Enu Dnu rete Mgn Bas Mnu Enu Dnu nuclear charge of valence electrons of semicore electrons of deepcore electrons atomic mass as in periodic table non overlapping MT sphere circumscribed sphere ASA sphere will be determined later nearest neighbors sphere lmax for the potential lmax for the wave functions lmax for the basis set controls relativistic none semi soft core key frozen soft splitting key none always kickup initial spin splitting Ry Valence states 22 main quantum numbers 11000 LMTO basis set 33000 choice of Enu s 50000 50000 1 0000 2 0000 s pd f g states for Ekap 1 00000 0 00000 22 main quantum numbers 11000 LMTO basis set 33000 choice of Enu s 50000 50000 1 0000 2 0000 lt Subsection SEMI gt Nsem 0 lt SECTION 0UTS gt Icon 1 Iftr 0 Ipsi Iscr Ibnd Ipot Ifat Idos Iscf Tout 2 NOoOooOooOo Oo confile nio con ftrfile ftr psifile psi Semicore states of semicore states OUTPUT CONTROLS structure constants screened constants wave functions scrfile scratch nio scr01 scratch storage bndfile nio bnd potfile pot fatfile fat dosfile dos scffile nio scf outfile nio out lt SECTION FFTS gt Nfull NatEF 13 5 band structure full potential fat bands density of states charge density
5. operation 1 operation 1 operation 1 operation operation operation operation operation operation operation inversion combinations 65 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 44 25 45 25 10 11 12 13 14 15 16 17 18 19 20 21 operation operation operation operation operation operation operation operation operation operation operation operation operation operation operation 66 46 25 22 C operation 47 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 Z rotation along Z I inversion C combination N S total of elements in the Hexagonal group operation equivalent a N operation rotations along Z element N N operation Z operation N operation Z operation A operation 1 0 0
6. 1 00000 65829 6 0679 for 4s state center 2 1218 2 0000 2 1218 2 8435 for 4p state center 47200 3 0000 47200 42234 for 3d state center Eny Dny Cny Wny Et 1 00 for Nil 65829 1 00000 65829 6 0679 for 4s state center 2 1218 2 0000 2 1218 2 8435 for 4p state center 47200 3 0000 47200 42234 for 3d state center Eny Dny Cny Wny Et 100 for Ni2 1 1583 1 0000 1 1583 6 0679 for 4s state center 2 6218 2 0000 2 6218 2 8435 for 4p state center 97200 3 0000 97200 42234 for 3d state center Eny Dny Cny Wny Et 1 00 for Ni2 1 1583 1 0000 1 1583 6 0679 for 4s state center 2 6218 2 0000 2 6218 2 8435 for 4p state center 97200 3 0000 97200 42234 for 3d state center Eny Dny Cny Wny Et 100 for 0 1 0733 1 0000 1 0733 2 0253 for 2s state center 55 39842 2 0000 39842 71742 for 2p state center Eny Dny Cny Wny Et 1 00 for 0 1 0733 1 0000 1 0733 2 0253 for 2s state center 39842 2 0000 39842 71742 for 2p state center 2kappa spin dn panel 1 Band Structure Calculation of E k with Eny Dny Cny Wny Et 100 for Nil 1 1583 1 00000 1 1583 6 0679 for 4s state center 2 6218 2 0000 2 6218 2 8435 for 4p state center 97200 3 0000 97200 42234 for 3d state center Eny Dny Cny Wny Et 1 00 for Nil 1 1583 1 00000 1 1583 6 0679 for 4s state center 2 6218 2 0000 2 6218 2 8435 for 4p state center 97200 3 0000 97200 42234 for 3d state center Eny D
7. 25 7 STRUCTURE CONTROL FILE STRFILE STRFILE is a second input file for the LMTART code It describes the crystal structure An example is given below lt FILE ni0 str INPUT MODERN gt aK ak akak k 3K ak aK 2K aK aK 2K RAI RIA I 3K aK K I A aK 3K 3K A 3K 3K K 1 3K K K 21 KK KK KK K KK K 2K lt SECTION HEDS gt STRUCTURE TITLE Slabl Ni0 lt SECTION CTRS gt CONTROL STRUCTURE Natom 4 of atoms in unit cell 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 lt SECTION TRAN gt PRIMITIVE TRANSLATIONS 1 2 1 2 1 0 R1x Rly Riz 1 2 1 0 1 2 R2x R2y R2z 1 0 1 2 1 2 R3x R3y R3z lt SECTION BASS gt BASIS ATOMS 0 0 0 0 0 0 for Nil 1 0 1 0 1 0 for Ni2 1 2 1 2 1 2 for 0 3 2 3 2 3 2 for O 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 lt SECTION HEDS gt Structure title Optional section to provide the title of the crystal structure A single keyword Slabl is used for this purpose lt SECTION HEDS gt STRUCTURE TITLE Slabl Ni0 7 2 lt SECTION CTRS gt Control Structure This section describes some control parameters lt SECTION CTRS gt
8. 3 SORT 1 the following atoms are equivalent Atom 1 00000E 00 00000E 00 00000E 00 Nil SORT 2 the following atoms are equivalent Atom 2 1 0000 gt 1 0000 gt 1 0000 Ni2 SORT 3 the following atoms are equivalent Atom 3 50000 gt 250000 gt 50000 0 Atom 4 1 5000 gt 1 5000 1 5000 0 Warning message from lt MAKEGRP gt It is not necessarily true that sorting due to lattice group printout it 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 xxxxx MakeGRP finished CPU 81000 CUR MAX mem Mb 587 587 The determination of the crystal group 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 47 equivalent positions and third the program uses input IS array establishing non equivalent sor
9. Yharm Cubic Cubic Spherical harmonics Iharm Cubic Cubic Spherical harmonics One Both spins to read One Both orbits to read Real Complex input output Rspin 0ne Rorbs 0ne Format Complex 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 U1 1 standard LDA U Starting occupancies must be listed see below LDA U1 2 LDA U with another double counting Together with the starting occupan cies LDA occupation numbers must be given see below LDA U1 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 YHarm 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 36 9 2 lt SECTION CORR gt lt SECTION CORR gt Correlated States COR
10. deepcore 3s1 2 3 0 1 2 2 6 713606 deepcore 3p1 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 3 2 5 2 4 valence 4s1 2 4 0 1 2 2 valence Orbital n 1 j el Levels Ry for Ni2 Zcor 18 000 1s1 2 1 0 1 2 2 600 7811 deepcore 281 2 2 0 1 2 2 70 57977 deepcore 2p1 2 2 1 1 2 2 61 46961 deepcore 2p3 2 2 1 3 2 4 60 18755 deepcore 3s1 2 3 0 1 2 2 6 713606 deepcore 3p1 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 3 2 5 2 4 valence 4381 2 4 0 1 2 2 valence Orbital n 1 j el Levels Ry for 0 Zcor 2 0000 1s1 2 1 0 1 2 2 36 42931 deepcore 281 2 2 0 1 2 2 valence 58 6 08 9 36 2p1 2 2 1 1 2 2 Valence 2p3 2 2 1 3 2 2 Valence xxxxx RenCOR finished CPU 213 36 CUR MAX mem Mb 6 08 9 36 11 17 Evaluating Total Energy The work of the program 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 xkkk x Energy started CPU 213 40 CUR MAX mem Mb 4 11 9 36 Occupation numbers for the ith panel lt E gt 3838274 gt Summed over tail energies partial states for Nil spdf TOS 2128 2243 7 705 3347E 01 spdf MAG 5338E 01 3487E 01 1 973 1598E 03 spdf up TOS 1331 1296 4 83
11. self consistency starting from the SPIN POLARIZED charge density then non zero splitting in INIFILE will be ignored This is done in order to 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 Ispl kickup This will suppress setting Split 0 at the first iteration 6 6 1 lt Subsection LMTO gt 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 Amt 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 lt Subsect
12. 52 for 0 GH S RH S Ekap for 0 GH S RH S Ekap 100 1 00 100 1 00 pil pil pil pl pil pil be BT 2502 70 9 95642 1 0177 gua 2502 70 9 92340 1 1365 xxxxx MakeHAN finished CPU 90 470 CUR MAX mem Mb 11 9 Preparing Fourier Transform for pseudoLMTOs xxxxx MakeTEI started CPU 90 470 CUR MAX mem Mb Start preparing Fourier transform for pseudoLMTOs of k G terms in Fourier sums 154 Brillouin zone radius calculated 8660254 2pi a Teilor s sphere radius estimated 4 330127 2pi a Teilor s cutoff energy estimated 11 78292 Ry xxxxx MakeTEI finished CPU 90 470 CUR MAX mem Mb 11 10 Generating k grid xxxxx MakeTTR started CPU 90 470 CUR MAX mem Mb Start preparing mesh of k points K points generated for main valence panel 13 xxxxx MakeTTR finished CPU 90 570 CUR MAX mem Mb 11 11 Preparing Structure Constants 2 00 5 37 2 00 5 37 2 00 5 37 2 00 5 37 Structure constants for the unscreened LMTOs are calculated in strmsh f xo Strmsh started CPU 90 610 CUR MAX mem Mb Result from VECGEN for direct reciprocal spaces gt Rmax 3 101852 Accuracy 1921585E 19 of vectors Gmax 7 816026 Accuracy 7021878E 26 of vectors Smax 5 304022 Accuracy 2152549E 28 of vectors Min energy for using Evald s method 3 282133 Ry Total of connecting vectors found 7 Minimum diffe
13. CONTROL PARAMETERS Lift SCF set Struc Bands SCF Lmto Bare set Bare Screened Rspace FulPot PLW set ASA PLW RadPot Relax FrcPul none lt SECTION EXCH gt LDA Vosko set Relax RelaxP Froze set none fast full EXCHANGE CORRELATION set none Barth Gunn etc GGA none set none 91 96 lt SECTION ITER gt ITERATIVE PROCEDURES Niter1 50 of iterations in SCF loop Admix1 0 10000 initial mixing for density Al Adspin 0 30000 Epstot 10E 06 Epsrho 10E 06 Epsmag 10E 06 Lbroy 1 Nbroy 15 Ibroy 0 AdmixB 0 30000 AdmixH 0 30000 lt SECTION MAIN gt Natom 4 Nsort Nspin Norbs Par0 7 92600 VVO 1 00000 Ovrl 1 50000 Rcls 0 00000 Is 1 2 3 3 Nkap 2 Ek 0 10000 0 00000 1 00000 0 00000 lt SECTION 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 3 2 1 Sasa Rloc 0 00000 LmaxV 6 LmaxT 6 LmaxB 2 Lrtv semi Icor soft Ispl none Split 0 50000 lt Subsection LMTO gt III sp d fg states for Mqn 4 4 3 Bas 11100 Mnu 33300 initial mixing for magnetization total energy accuracy charge density accuracy magnetization accuracy Broyden mixing for low 1 le lbroy Broyden updated after Nbroy iters Broyden switched after Ibroy iters Broyden mixing parameter Mixing for high 1 gt lbroy
14. 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 this section is discussed below Note that there are two SUB SECTIONs which can be opened within this section They will be discussed later on lt SECTION SORT gt SORT DATA atom label nuclear charge l Name Nil Znuc 28 0000 Zval 10 0000 of valence electrons Zsem 0 00000 of semicore electrons Zcor 18 0000 of deepcore electrons Amas 58 7000 atomic mass as in periodic table Smts 2 17900 non overlapping MT sphere l Sasa 7 ASA sphere will be determined later 19 LmaxV 6 lmax for the potential LmaxT 6 Imax for the wave functions LmaxB 2 Imax for the basis set Lrtv semi controls relativistic none semi Icor soft soft core key frozen soft Ispl none splitting key none always kickup 1 Split 0 50000 initial spin splitting Ry 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 Znuc necessary keyword no default atomic number if empty sphere specify Znuc 0 Zval Zsem Zcor defaults exists for every atom and stored in atomdat lmt file valence charge semicore charge and deep core charge i e those atomic states which
15. UP LDA 0 9740251 0 0005125 0 0005125 0 0055350 0 0031956 yz 0 0005125 0 9740251 0 0005125 0 0055350 0 0031956 ZX 0 0005125 0 0005125 0 9740251 0 0000000 0 0063912 xy 0 0055350 0 0055350 0 0000000 0 3862469 0 0000000 x2 y2 0 0031956 0 0031956 0 0063912 0 0000000 0 3862469 3z2 1 yz ZX xy x2 y2 3z2 1 IMAG UP LDA 0 0000000 0 0000000 0 0000000 0 0000077 0 0000044 yz 0 0000000 0 0000000 0 0000000 0 0000077 0 0000044 ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000089 xy 0 0000077 0 0000077 0 0000000 0 0000000 0 0000000 x2 y2 0 0000044 0 0000044 0 0000089 0 0000000 0 0000000 3z2 1 yz ZX xy x2 y2 3z2 1 REAL DN LDA 0 9814365 0 0001126 0 0001126 0 0003418 0 0001973 yz 0 0001126 0 9814365 0 0001126 0 0003418 0 0001973 ZX 0 0001126 0 0001126 0 9814365 0 0000000 0 0003947 xy 0 0003418 0 0003418 0 0000000 0 9468114 0 0000000 x2 y2 0 0001973 0 0001973 0 0003947 0 0000000 0 9468114 3z2 1 yz ZX xy x2 y2 3z2 1 IMAG DN LDA 0 0000000 0 0000000 0 0000000 0 0000233 0 0000134 yz 0 0000000 0 0000000 0 0000000 0 0000233 0 0000134 ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000269 xy 0 0000233 0 0000233 0 0000000 0 0000000 0 0000000 x2 y2 0 0000134 0 0000134 0 0000269 0 0000000 0 0000000 3z2 1 35 9 1 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below lt SECTION CTRL gt CONTROL PARAMETERS Scheme LDA U1 3 LDA U1 LDA C LDA CU1 Units Ry Units eV Ry available
16. about the FFT grid xxxxx MakeFFT started CPU 98000 CUR MAX mem Mb 587 587 Start building fast Fourier transform grid Optimal FFT divisions nfftg for LDA 28 28 28 of points of the FFT grid within MTS 11920 of points of the FFT grid in the INT 10032 Total of FFT points generated 21952 Sum MTS INT 21952 xxxxx MakeFFT finished CPU 19 420 CUR MAX mem Mb 680 587 11 6 Generating Plane Waves Next numbers of plane waves for representing pseudocharge density and pseudopotential are gener ated xxxxx 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 2pi a Fast Fourier transform divisions 28 28 28 Orthorombicity optimizator gives 28 28 28 xxxxx MakePLW finished CPU 23 080 CUR MAX mem Mb 2 00 2 00 50 11 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 yxxxxx MakeSCF started CPU 23 080 Start building initial charge density CUR MAX mem Mb 2 00 2 00 Charge checking 28 000 27 991 for Nil u a4 savrasov atomdat den ni Charge checking 28 000 27 991 for Ni2 u a4 savrasov atomdat den ni Charge checking 8 0000 7 9975 for 0 u a4 savrasov atomdat den o Charge in elementary cell must
17. 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 given in units 2 The cell volume n is printed in a u 11 2 Finding Crystal Group After INIFILE and STRFILE are read LMTART determines crystal group The following printout is produced xxxxx MakeGRP started CPU 43000 CUR MAX mem Mb O000E 00 000E 00 Start analyzing crystal group from input 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 46 Atom 1 00000E 00 00000E 00 00000E 00 Nil Atom 2 1 0000 gt 1 0000 gt 1 0000 Ni2 SORT 2 the following atoms are equivalent Atom 3 50000 gt 250000 gt 50000 7520 Atom 4 1 5000 gt 1 5000 gt 1 5000 0 PRINTOUT 2 of sorts according to lattice group found 2 SORT 1 the following atoms are equivalent Atom 00000E 00 00000E 00 00000E 00 Ni1 1 Atom 2 1 0000 gt 1 0000 gt 1 0000 Ni2 SORT 2 the following atoms are equivalent Atom 3 50000 gt 50000 gt 250000 0 Atom 4 1 5000 1 5000 1 5000 0 PRINTOUT 3 of sorts read from input data file INIFILE
18. 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 nio scs If nio scs is absent the program will create it There also are two more input files which can be used by the LmtART 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 scs hop ini scs str hub ini str hub hop etc depending on the aim of the calculation The following lists possible combinations of INPINFO string ini str scs simplest input which requires performing self consistent calculation or properties calculation For this mode INIFILE and STRFILE should be created see sections INIFILE and STRFILE ini str scs hub input which requires performing self consistent calculation or properties calculation using LDA U method For this in addition to INIFILE and STRFILE HUB FILE should be created see section HUBFILE ini str hop input which requires performing properties calculation using tight binding method The hopping integrals should be listed in HOPFILE see section HOPFILE ini str hop hub input which requires performing self consistent calculation or properties calculation using tight binding method This corresnods to static mean field solutio
19. 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 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 Lmto 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
20. extremely slow if many hopping integrals are calculated 10 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 NilQ1 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 another 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 OutAris 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 InpInv OutInv Specifies whether to perform yes or no an inversional operation after rotation 10 3 lt SECTION HOPP gt 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 o
21. 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 FulPot PLW option They are not accurate within ASA See also file lm tart run fre 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 lt SECTION EXCH gt EXCHANGE CORRELATION LDA Vosko set none Barth 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 GGA91 6 4 lt SECTION ITER g
22. iterative procedures e a Les Other errors lt 8 alten Koehn ated o A E E H A HE NE a 18 VERSIONS DIFFERENCES 19 Acknowledgements 20 COPYRIGHT 73 74 74 74 74 75 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 e i Local spin density approximation LSDA available in many parametrizations together with the gradient corrected density functionals GGA91 GGA96 ii Multiple x LMTO possibly tight binding 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 v Spin orbit coupling for heavy elements e vi Finite temperatures e vii Full three dimensional treatment of magnetization in relativistic calculations including LDA U viii Non collinear magnetism ix Tight binding regime x Hoppings integrals extraction regime Za K e xi Optical properties The LmtART is written on FORTRAN9O and uses fully dynamical memory scheme No additional recompilations is required when changing numbers of atoms spins plane waves lmax s etc The simplest input to LmtART involves only atomic charges of the atoms as well as crystal
23. label Znuc 8 00000 nuclear charge Smts 1 78300 non overlapping MT sphere Split 0 00000 lt SECTION FFTS gt Ndiv 4 4 4 Ndic 1 1 1 Nfft initial spin splitting Ry FFT GRIDS Tetrahedron 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 lt SECTION Section Name gt 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 6 1 lt SECTION HEAD gt Project H
24. output file FFT GRIDS fully filled bands of bands crossing Ef 44 Broad 0 10000 EFermi 0 00000 Ndiv 4 4 Ndic 1 1 Nfft EpsR 0 02000 EpsG 0 04000 BZM 5 00000 KeyT 0n lt SECTION ADDS gt Ihub O hubfile nio hub Thop Iopt Ipnt O hopfile hop O optfile opt Ienr 0 enrfile enr O pntfile pnt Linear response broadending Approximate Fermi energy Ry Tetrahedron mesh Tetrahedron mesh for semicore FFT mesh will be determined below PseudoHankel accuracy PseudoHankel accuracy BZ radius Teilor key On Off ADDITIONAL INPUTS 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 lt lt lt STRFILE READ gt gt gt lt FILE nio str INPUT MODERN gt ARO RO RR 2 KK FK FK FK K KK KK KK KK KK KK KK KK KK FK FK K ala K K OK ak ok lt SECTION HEDS gt Slabl Ni0 lt SECTION CTRS gt Natom 4 BtoA 1 0000 CtoA 1 0000 Istrn 1 Nvecs 500 Evald 1 0000 lt SECTION TRAN gt 50000 c 50000 E 1 0000 5 lt SECTION BASS gt 00000E 00 1 0000 s 50000 1 5000 F lt SECTION DIST gt OOOOOE 00 OOOOOE 00 50000 gt 1 0000 gt 50000 gt 00000E 00 1 0000 gt 50000 gt 1 5000 gt 00000E 00 00000E 00 STRUCTU
25. own rotational system afterwards See chapter ADDITIONAL INPUT KOVFILE 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 lt SECTION ZONE gt Brillouin Zone This optional section allows to reset the Brillouin zone from the reciprocal lattice unit cell to a custom choice Use switch Ibz for activating this lt SECTION ZONE gt BRILLOUIN ZONE 1 2 1 2 3 2 Gix Gly Giz 1 2 3 2 1 2 G2x G2y G2z 3 2 1 2 1 2 G3x G3y G3z 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 lt SECTION DIRS gt HIGH SYMMETRY LINES 4 of directions in BZ g X 0 0 0 0 0 0 1 2 0 0 0 0 g L 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 SECTION PLOT gt SETTINGS TO PLOT BANDS X g L Z R A 31 8 INPUT CHARGE DENSITY FILE SCS
26. 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 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 f Optical properties added 79 19 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 The development of the LmtART has been started in P N Lebedev Physical Instutute Moscow based on computer programs for electronic structure calculations written by E G Maksimov I I Mazin and Yu A Uspenski The LmtART has been further extensively developed in Max Planck Instutite Stuttgart in the Department of Prof O K Andersen The most recent add ons are from the developments done in Department of Physics Rutgers University Piscataway NJ 08854 20 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 owne
27. relativistic calculations semi default for Znuc gt 21 for scalar relativistic valence states Icor frozen frozen deep core soft default soft deep core always fully relativistic Ispl Split This controls the splitting of the up and down potential Ispl 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 spl 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 V r 59V 1 where V is the splitting and runs from 1 to 2 for spin up and spin down components respectively Note then if Ispl none but Split is not zero the latter will be used only at the first iteration Specify I spl none 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
28. stored for each element in the periodic table See atomdat lmt files for the default description Amas default is the atomic mass of the element atomic mass of the element This value can be read but it is not used by the LMTART program AzxMag 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 a custom magnetization axis for a particular atom Example to set it Ax Mag 1 2 0 0 sqrt 2 2 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 MT spheres must be chosen as non touching for all atomic configurations therefore one has to find minimu
29. 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 A few comments 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 lmax 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 the
30. 0000000 x2 y2 0 0000000 3z2 1 3z2 1 REAL DN LDA U 0 0000689 yz 0 0000689 ZX 0 0001377 xy 0 0000000 x2 y2 0 9921790 3z2 1 3z2 1 IMAG DN LDA U 0 0000000 yz 0 0000000 ZX 0 0000002 xy 0 0000000 x2 y2 0 0000000 3z2 1 PARTIAL OCCUPANCIES spin up dn up dn data are 3z2 1 REAL UP LDA 0 0001967 yz 0 0001967 zx 0 0003933 xy 0 0003406 0 0003406 0 0000000 0 9468045 0 0000000 x2 y2 0 0001967 0 0001967 0 0003933 0 0000000 0 9468045 3z2 1 yz ZX xy x2 y2 3z2 1 IMAG UP LDA 0 0000000 0 0000000 0 0000000 0 0000233 0 0000134 yz 0 0000000 0 0000000 0 0000000 0 0000233 0 0000134 ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000269 xy 0 0000233 0 0000233 0 0000000 0 0000000 0 0000000 x2 y2 0 0000134 0 0000134 0 0000269 0 0000000 0 0000000 3z2 1 yz ZX xy x2 y2 3z2 1 REAL DN LDA 0 9740245 0 0005125 0 0005125 0 0055347 0 0031954 yz 0 0005125 0 9740245 0 0005125 0 0055347 0 0031954 ZX 0 0005125 0 0005125 0 9740245 0 0000000 0 0063909 xy 0 0055347 0 0055347 0 0000000 0 3862361 0 0000000 x2 y2 0 0031954 0 0031954 0 0063909 0 0000000 0 3862361 3z2 1 yz ZX xy x2 y2 3z2 1 IMAG DN LDA 0 0000000 0 0000000 0 0000000 0 0000077 0 0000044 yz 0 0000000 0 0000000 0 0000000 0 0000077 0 0000044 ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000089 xy 0 0000077 0 0000077 0 0000000 0 0000000 0 0000000 x2 y2 0 0000044 0 0000044 0 0000089 0 0000000 0 0000000 3z2 1 cState Ni2 1 3d spin up dn up dn data are yz ZX xy x2 y2 3z2 1 REAL
31. 0E 00 3d center 97200 2 865867 0000000E 00 Diagonal cross spin dn occupations for Ni2 State Eny Value Ry DTOS CTOS 4s center 65829 1331104 0O00000E 00 4p center 2 1218 1296099 0000000E 00 3d center 47200 4 839174 0000000E 00 Diagonal cross spin up occupations for 0 State Eny Value Ry DTOS CTOS 2s center 1 0733 8696054 0000000E 00 2p center 39842 2 221096 0000000E 00 Diagonal cross spin dn occupations for 0 State Eny Value Ry DTOS CTOS 2s center 1 0733 8696054 0000000E 00 2p center 39842 2 221096 0000000E 00 E ptn MT INT parts are 10086 92 6850260 E cou M 1 ZO parts are 12562 84 9838957 4285961E 02 E xc MT INT parts are 275 3543 1 843034 FEA AAA 3K 3K K K K K K aK aK ak K ACA ACI A I A I I I 3K 3K K K K KK K K K K K K K K K BAND ENERGY 12 282476055293 CORE ENERGY 3631 4045016318 POTENTIAL ENERGY 10086 234978347 KINETIC ENERGY 6467 1129527701 COULOMB ENERGY 12561 859875033 EXCH CORR ENERGY 277 19736022872 HUBBARD ENERGY 00000000000000E 00 TOTAL ENERGY 6371 9442824916 KK KKK K K 2 RO RR FK FK K K K dl FK FK FK K K dl FK FK K K K K K ak gt K OK 11 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
32. 1 3 Finding Spherical Harmonics Expansions o 11 4 Determining MT spheres eee eee ee 11 5 Generating FET Grid Li hang AA EA ce Se eta a as 11 6 Generating Plane Waves 2 2 a 11 7 Building Reading Input Charge Density o aooaa e 11 8 Making PseudoHankel Functions 0 000000 eee eee 11 9 Preparing Fourier Transform for pseudoLMTOS 204 Ld 0 Gerierating koorid itsesi pie a A RR eg ihe gee oh ded oe Bs 11 11Preparing Structure Constants eee eee eee eee eee ee 11 12Finding Full Potential e 11 13Calculating Energy Bands eee eee eee un 11 14Brillouin Zone Integrals eE RE ARRE ee 11 15Constructing Charge Density ee 11 16Renormalizing Core Levels e 11 17Evaluating Total Energy is cos eg perdosa n ER ae ee 11 18Evaluating Forces eee eee eee ee 11 19Mixing Charge Densities eee eee eee eee eee eee eee un 12 ADDITIONAL INPUT KOVFILE 13 DRAWING THE BANDS FATFILE 13 1 lt SECTION CTRL gt Control Parameters 0000 bebe 14 COMPUTING DOS DOSFILE 14 1 lt SECTION CTRL gt Control Parameters 00000 bebe 15 FINDING OPTICS OPTFILE 15 1 lt SECTION CTRL gt Control Parameters 000000 bee 32 33 36 37 38 39 40 40 40 63 70 70 71 71 72 16 CORE MEMORY 17 ERROR MESSAGES 17 1 Errors connected with input ee ee 17 2 Errors connected with
33. 6 4 4229 4 4229 4 9384 5 1360 5 1360 5 4295 5 4295 5 4799 6 9461 7 0788 7 7043 7 7048 7 7048 LR information of fully filled bands nff 8 LR information of bands crossing EF nef 13 xkxxxx BZint finished CPU 202 76 CUR MAX mem Mb 6 28 9 36 57 11 15 Constructing Charge Density 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 xxxxx FullRHO started CPU 202 76 CUR MAX mem Mb Valence charge in whole elementary cell must be 32 00000 Valence charge found via fourier transform is 32 07829 Renormalization coefficient of the val density is 9975595 xxxxx FullRHO finished CPU 213 15 CUR MAX mem Mb 11 16 Renormalizing Core Levels 6 28 6 08 9 36 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 xxxxx RenCOR started CPU 213 15 CUR MAX mem Mb Orbital n 1 j el Levels Ry for Nil Zcor 18 000 1s1 2 1 0 1 2 2 600 7811 deepcore 2s1 2 2 0 1 2 2 70 57977 deepcore 2p1 2 2 1 1 2 2 61 46961 deepcore 2p3 2 2 1 3 2 4 60 18755
34. 9 1681E 01 spdf dn TOS 7973E 01 9474E 01 2 866 1665E 01 spdf up DOS 1 537 6765E 01 6517E 01 1563E 01 spdf dn DOS 2755 4877E 01 168 3 3735E 03 Summed over tail energies partial states for Ni2 spdf TOS 2128 2243 7 705 3347E 01 spdf MAG 5338E 01 3487E 01 1 973 1598E 03 spdf up TOS 7973E 01 9474E 01 2 866 1665E 01 spdf dn TOS 1331 1296 4 839 1681E 01 spdf up DOS 2755 4877E 01 168 3 3735E 03 spdf dn DOS 1 537 6765E 01 6517E 01 1563E 01 Summed over tail energies partial states for O spdf TOS 1 739 4 442 2247E 01 5349E 02 spdf MAG 3553E 14 3109E 14 4406E 15 6388E 15 spdf up TOS 8696 2 221 1124E 01 2675E 02 spdf dn TOS 8696 2 221 1124E 01 2675E 02 spdf up DOS 5647 1 467 4290E 01 6397E 01 spdf dn DOS 5647 1 467 4290E 01 6397E 01 Different contributions for the orbitals with many kappas gt Diagonal cross spin up occupations for Nil State Eny Value Ry DTOS CTOS 4s center 65829 1331104 0000000E 00 4p center 2 1218 1296099 0000000E 00 3d center 47200 4 839174 0000000E 00 Diagonal cross spin dn occupations for Nil State Eny Value Ry DTOS CTOS 4s center 1 1583 7973114E 01 0000000E 00 4p center 2 6218 9473707E 01 0O00000E 00 3d center 97200 2 865867 0000000E 00 Diagonal cross spin up occupations for Ni2 59 State Eny Value Ry DTOS CTOS 4s center 1 1583 7973114E 01 0000000E 00 4p center 2 6218 9473707E 01 000000
35. An apa 2502 Ear 230 2502 O Ba 2502 77 477 2502 Pnp 2502 TATORT 2502 Position Basis Nplw PES 500 Z oe 844 Basis Nplw Iig L 500 pt 844 1 Nplw PRO 2502 dE Ea 2502 C AS 2502 ES 2502 7 4 2502 1 0000 Ecut Ry 15 6 22 6 32 7 Ecut Ry 15 6 22 6 32 7 Ecut Ry 70 9 70 70 70 70 70 70 50000 Ecut Ry 23 1 34 4 Ecut Ry 23 1 34 4 Ecut Ry 70 9 7O 70 70 70 70 70 1 5000 Ecut Ry 23 1 34 4 Ecut Ry 23 1 34 4 Ecut Ry 70 9 70 9 70 9 70 9 70 9 O O O oO O O O O O KO O oO gt gt gt 1 0000 RH S H 5 99847 99587 99327 RH S H S 99425 99152 98969 RH S H S 1 00000 99993 99951 99786 99324 98314 96501 50000 RH S H S 99864 99604 RH S H S 99589 99314 RH S H S 99998 99965 99787 99222 97931 95642 92340 1 5000 RH S H S 99864 99604 RH S H S 99589 99314 RH S H S 99998 99965 99787 99222 97931 gt gt gt 1 0000 for Ni2 GH S RH S Ekap 100 1 0001 99796 99031 GH S RH S Ekap 1 00 1 0002 99597 98567 GH S RH S 1 0000 99988 99955 1 0028 1 0096 99208 94102 50000 1 0001 99770 GH S RH S Ekap 1 0003 99612 GH S RH S 1 00000 1 0006 1 0014 98928 97149 1 0177 1 1365 1 5000 1 0001 99770 GH S RH S Ekap 1 0003 99612 GH S RH S 1 00000 1 0006 1 0014 98928 97149
36. CONTROL STRUCTURE Natom 4 of atoms in unit cell BtoA 1 0000 orthorombicity along b 26 CtoA Ibas Ibz Icalc Istrn Nvecs Evald 1 0000 orthorombicity along c 1 basis coordinates 1 BZ choice 1 calculator switch 1 distort cutoff sphere 500 vectors in Evald method 1 0000 splitting factor there 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 Ibas switch how to interpret atomic coordinates e Jbz 1 default basis vectors are given in Cartesian system 0 basis vectors are given in units of primitive translations 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 e Icalc switch for using the calculator to translate the expressions 1 default the calculator is on 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 al
37. DA C LDA CU1 Units eV Ry available Cubic Spherical harmonics Cubic Spherical harmonics One Both spins to read One Both orbits to read Real Complex input output CORRELATED STATES of correlated states Correlated state pointer global local coordinate sys rotational axe rotational angle apply inversion after rotat Slater integrals Correlated state pointer global local coordinate sys rotational axe rotational angle apply inversion after rotat Slater integrals PARTIAL OCCUPANCIES spin up dn up dn data are 3z2 1 REAL UP LDA U 0000689 yz 0000689 Zx 0001377 xy 0000000 x2 y2 9921790 3z2 1 3z2 1 IMAG UP LDA U 0000000 yz 0000000 ZX 0000002 xy 0 0000001 0 0000001 0 0000000 0 0000000 yz ZX 0 9833192 0 0000109 0 0000109 0 9833192 0 0000109 0 0000109 0 0014657 0 0014657 0 0008462 0 0008462 yz ZX 0000000 0 0000000 0000000 0 0000000 0000000 0 0000000 20000092 0 0000092 0 0000053 0 0000053 cState Ni2 1 3d yz ZX 0 9833192 0 0000109 0 0000109 0 9833192 0 0000109 0 0000109 0 0014657 0 0014657 0 0008462 0 0008462 yz ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000000 0 0000000 0 0000092 0 0000092 0 0000053 0 0000053 yz ZX 0 9882607 0 0000203 0 0000203 0 9882607 0 0000203 0 0000203 0 0001193 0 0001193 0 0000689 0 0000689 yz ZX 0 0000000 0 0000000 0 0000000 0 0000000 0 0000000 0 0000000 0 0000001 0 0000001 0 0000000 0 0000000 lt SECTION DLDA gt cSt
38. E 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 LMTO Screened key The 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 RUNMODE hpp in order to width draw hoppings into the HPPFILE Rename HPPFILE to HOPFILE if you think execution is successful Below is an example of HOPFILE for NiO lt FILE HOPFILE INPUT MODERN gt FO ROA 3K aK 2K 3K aK aK RIA I RRA I A RAI A A 3K K 1 3K K K KK KK SK K A lok lt SECTION CTRL gt CONTROL PARAMETERS Scheme Bands Bands currenly avaiable Units Ry Units eV Ry avaiable YHarm Cubic Cubic Spherical harmonics IHarm Cubic Cubic Spherical harmonics Format Complex Real Complex input output Check Avoid Perform Avoid checking the symmetry lt SECTION TBAS gt TIGHT BINDING BASIS Ntbs 2 of states to read hState Ni101 3d tb state InpSys local OutSys local global local coordinate system InpAxis 0 0 1 OutAxis 0 0 1 rotational axe InpAngle O pi 4 OutAngle Ox pi 4 rotational angle InpInv no OutInv no apply inve
39. F TOS DOS 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 Vx72 gt 3803598 lt Vy72 gt 3803598 lt Vz 2 gt 3803598 lt Ux72 gt 1901799 lt Uy 2 gt 1901799 lt Uz72 gt 1901799 lt Dx 2 gt 1901799 lt Dy72 gt 1901799 lt Dz 2 gt 1901799 Calculated bare plasma frequencies in eV om_p x 2 666093 om_p y 2 666093 om_p z 2 666093 om u x 1 885212 om u y 1 885212 om u z 1 885212 om d x 1 885212 om d y 1 885212 om d z 1 885212 of fully filled bands 15 input 13 of bands crossing Ef 2 input 5 Energy bands at the Gamma point for spin up states are 74305 65657 16735 30967 30967 47174 47174 47905 47905 47907 49391 59754 59754 93269 94406 94438 94438 1 0128 1 0128 1 2738 1 5068 1 8952 1 8952 2 3293 2 3376 2 3376 2 4769 2 5123 2 5123 2 5159 2 8389 2 8389 2 9061 2 9061 3 3645 3 6257 3 6257 3 6334 3 7516 4 4229 4 4229 4 9384 5 1360 5 1360 5 4295 5 4295 5 4799 6 9461 7 0788 7 7043 7 7048 7 7048 Energy bands at the Gamma point for spin dn states are 74305 65657 16735 30967 30967 47174 47174 47905 47905 47907 49391 59754 59754 93269 94406 94438 94438 1 0128 1 0128 1 2738 1 5068 1 8952 1 8952 2 3293 2 3376 2 3376 2 4769 2 5123 2 5123 2 5159 2 8389 2 8389 2 9061 2 9061 3 3645 3 6257 3 6257 3 6334 3 751
40. FILE A third important input file to the LmtART is initial charge 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 32 9 INPUT FOR CORRELATED ELECTRONS HUBFILE The LDA U method is described in Ref 7 It turns out to drastically improve the results comparing to LDA when doing the calculations of the strongly correlated systems Another option available here is constrained LDA calculations See Ref 8 for a comple
41. FULL POTENTIAL PROGRAM PACKAGE LMTART 6 20 USER s MANUAL S Y Savrasov Max Planck Institute fuer Festkoerperforschung D 70569 Stuttgart Germany Department of Physics and Astronomy Rutgers University Piscataway NJ 08854 Contents October 12 2000 1 INTRODUCTION 2 WHAT S NEW 3 4 INSTALLATION RUNNING LMTART BANDLAB AND VISUALIZATION ISSUES MAIN CONTROL FILE INIFILE lt SECTION HEAD gt Project Head lt SECTION CTRL gt Control Parameters lt SECTION EXCH gt Exchange Correlation e e lt SECTION ITER gt Iterative Procedures a eee 6 1 6 2 6 3 6 4 6 5 6 6 lt SECTION SORT gt Sort Data 2 aoaaa a eee eee een 6 6 1 6 6 2 lt Subsection LMTO gt Valence states STRUCTURE CONTROL FILE STRFILE lt SECTION HEDS gt Structure title 7 1 7 2 7 3 7 4 7 5 7 6 7 7 7 8 11 12 13 13 15 16 17 19 22 23 24 8 INPUT CHARGE DENSITY FILE SCSFILE 9 INPUT FOR CORRELATED ELECTRONS HUBFILE 9 1 lt SECTION CTRL gt Control Parameters 0 02 0000000 0 0 10 INPUT FOR TIGHT BINDING HOPFILE 10 1 lt SECTION CTRL gt Control Parameters 000000 bee 10 2 lt SECTION TBAS gt Tight Binding Basis 04 11 OUTPUT MESSAGES OUTFILE 11 1 Reading input data a e ios 5 ahh N Da A a ee es 11 2 Finding Crystal Group 1
42. KK a KK KK a aK lt SECTION CTRL gt CONTROL PARAMETERS WminOpt 0 0 nOmgOpt 100 WmaxOpt 1 0 nDiv 12 12 12 15 1 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below lt SECTION CTRL gt CONTROL PARAMETERS WminOpt 0 0 WmaxOpt 1 0 nOmgOpt 100 l nDiv 12 12 12 e WminDos lower limit in Ry for OPT computation e WmazxDos upper limit in Ry for OPT computation e nOmgOpt of energy points to divide interval between WminDos and WmazDos e nDiv of divisions in k space to be used for OPT calculations This set will supress the corresponding setting in INIFILE 72 16 CORE MEMORY Memory in 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 LmaxT 2 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 lt LmarT 2 2 The energy bands real 8 are stored in the array of the size Ndim Nspin Kmazx Npan where Ndim is the dimension of the LMTO Hamiltonian and Kmaz 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
43. MAIN ATOMIC DATA of atoms in the unit cell of sorts in the unit cell of spins 1 without 2 with spin orbit coupling lattice parameter in a u volume compression Maximum allowed overlap for ASA Cluster size in TB calculation of tail energies tail energies Ry 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 ASA sphere will be determined later nearest neighbors sphere lmax for the potential lmax for the wave functions lmax for the basis set controls relativistic none semi soft core key frozen soft splitting key none always kickup initial spin splitting Ry Valence states Ekap 0 10000 0 00000 main quantum numbers LMTO basis set choice of Enu s 42 Enu 50000 50000 50000 Dnu 1 0000 2 0000 3 0000 I I s pdf g states for Ekap 1 00000 0 00000 Mgn 443 Bas 11100 Mnu 33300 main quantum numbers LMTO basis set choice of Enu s 50000 Enu 50000 50000 Dnu 1 0000 2 0000 3 0000 lt Subsection SEMI gt Semicore states Nsem 0 of semicore states lt SECTION SORT gt SORT DATA Name Ni2 atom label Znuc 28 0000 nuclear charge Zval 10 0000 of valence electrons Zsem 0 00000 of semicore electrons Zcor 18 0000 of deepcore electrons Amas 58 7000 atom
44. RE TITLE CONTROL STRUCTURE of atoms in unit cell orthorombicity along b orthorombicity along c distort cutoff sphere vectors in Evald method splitting factor there PRIMITIVE TRANSLATIONS 1 0000 Rix Riy Riz 50000 R2x R2y R2z 50000 R3x R3y R3z BASIS ATOMS 00000E 00 for Nil 1 0000 for Ni2 50000 for O 1 5000 for O DISPLACEMENT FIELD 00000E 00 for Nil 00000E 00 for Ni2 45 00000E 00 00000E 00 00000E 00 for O 00000E 00 00000E 00 00000E 00 for O lt STRAIN MATRIX gt i 1 0000 200000E 00 00000E 00 Sxx Sxy Sxz 00000E 00 1 0000 00000E 00 Syx Syy Syz 00000E 00 00000E 00 1 0000 Szx Szy Szz lt SECTION STRN gt STRAIN MATRIX 1 0000 200000E 00 00000E 00 Rxx Rxy Rxz 00000E 00 1 0000 200000E 00 Ryx Ryy Ryz 00000E 00 00000E 00 1 0000 Rzx Rzy Rzz lt SECTION SYMM gt will be determined below lt SECTION RLAT gt SYMMETRY GROUP RECIPROCAL LATTICE 50000 7 50000 1 5000 G1x Gly Glz 50000 1 5000 7 50000 G2x G2y G2z 1 5000 7 50000 7 50000 G3x G3y G3z lt SECTION ZONE gt BRILLOUIN ZONE 50000 7 50000 1 5000 K1x Kly Klz 50000 1 5000 7 50000 K2x K2y K2z 1 5000 7 50000 7 50000 K3x K3y K3z lt SECTION DIRS gt HIGH SYMMETRY LINES ndir 0 of directions in BZ Cell Volume 248 9615 Primitive translations positions of atoms in the basis reciprocal lattice vectors
45. RELATED STATES Ncrl 2 of correlated states cState Ni101 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle O pi OutAngle Ox pi rotational angle InpInv no OutInv no apply inversion after rotat FO 0 58800 F2 0 60123 F4 0 37877 Slater integrals cState Ni2 2 3d Correlated state pointer InpSys local OutSys local global local coordinate sys InpAxis 0 0 1 OutAxis 1 1 0 rotational axe InpAngle O pi OutAngle 0 pi OutInv no F2 0 60123 InpInv no FO 0 58800 F4 0 37877 rotational angle apply inversion after rotat Slater integrals Neri of states which are considered as correlated must be given If ncrl 0 no correlated orbitals included cState pointers to the atom and orbital for every correlated state Syntax is ElQN nl where El is element title N is atomic position as given in STRFILE nl is main and orbit quantum numbers F0 F2 F4 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 FO J FO PO 14 and FQ FO 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 o
46. ate Ni101 3d yz ZX 0 9814361 0 0001127 0 0001127 0 9814361 0 0001127 0 0001127 OoooooOo O O O 0O 0O oooo O O O O O o 0000000 0000002 xy 0000109 0000109 9833192 0000000 0016924 xy 0000000 0000000 0000000 0000000 0000107 xy 0000109 0000109 9833192 0000000 0016924 xy 0000000 0000000 0000000 0000000 0000107 xy 0000203 0000203 9882607 0000000 0001377 XY 0000000 0000000 0000000 0000000 0000002 xy 0001127 0001127 9814361 GO O O O O O GO O G GO O O 0000000 0000000 x2 y2 0014657 0014657 0000000 2201276 0000000 x2 y2 0000092 0000092 0000000 0000000 0000000 x2 y2 0014657 0014657 0000000 2201276 0000000 x2 y2 0000092 0000092 0000000 0000000 0000000 x2 y2 0001193 0001193 0000000 9921790 0000000 x2 y2 0000001 0000001 0000000 0000000 0000000 x2 y2 0003406 0003406 0000000 34 0 0000000 x2 y2 0 0000000 3z2 1 3z2 1 REAL DN LDA U 0 0008462 yz 0 0008462 ZX 0 0016924 xy 0 0000000 x2 y2 0 2201276 3z2 1 3z2 1 IMAG DN LDA U 0 0000053 yz 0 0000053 ZX 0 0000107 xy 0 0000000 x2 y2 0 0000000 3z2 1 spin up dn up dn data are 3z2 1 REAL UP LDA U 0 0008462 yz 0 0008462 ZX 0 0016924 xy 0 0000000 x2 y2 0 2201276 3z2 1 3z2 1 IMAG UP LDA U 0 0000053 yz 0 0000053 ZX 0 0000107 xy 0
47. be 72 00000 Charge found in elementary cell 71 98322 Renormalization of the density is 1 000233 Charge in the interstitial region 4 102908 Start reading SCFFILE Plane waves old 2502 new xxxxx MakeSCF finished CPU 2502 coinciding 2502 89 560 CUR MAX mem Mb 2 00 5 37 MakeSCF makes input charge density file if SCSFILE is not found If SCSFILE exists it will be read by this subroutine 11 8 Making PseudoHankel Functions xxxxx MakeHAN started CPU 89 560 CUR MAX mem Mb 2 00 5 37 Start making pseudoHankel functions Position 00000E 00 00000E 00 00000E 00 for Nil Basis Nplw Ecut Ry RH S H S GH S RH S Ekap 100 pil SA 274 15 6 99847 1 0001 rapa 486 22 6 99587 99796 age 802 32 7 99327 99031 Basis Nplw Ecut Ry RH S H S GH S RH S Ekap 1 00 pil v 274 15 6 99425 1 0002 Apra 486 22 6 99152 99597 H lt S 802 32 7 98969 98567 1 Nplw Ecut Ry RH S H S GH S RH S d O2 2502 70 9 1 00000 1 0000 Fr Ye 2502 70 9 99993 99988 KETAKI 2502 70 9 99951 99955 PE Bo 2502 70 9 99786 1 0028 2242 2502 70 9 99324 1 0096 Abr 2502 70 9 98314 99208 6 2502 70 9 96501 94102 51 Position Basis Nplw v 274 GEA lt 486 E Wi 802 Basis Nplw W 274 2 p 486 gt q 802 le Nplw de OS 2502 PS 2502 VS DRE 2502 BPS BI 2502 7 4 2502 ES 2502 E 2502 Position Basis Nplw Nee 500 pt 844 Basis Nplw gra 500 22p 844 15 Nplw O 2502
48. 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 A 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 iteration gives a bad guess for the charge density the iteration 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 7359690 1959939 for 0 7359690 1959939 for 0 Input output magnetic moment at the iteration gt M inp M out 0000000E 00 2 056759 for Nil 0000000E 00 2 056759 for Ni2 0000000E 00 2220446E 13 for O 0000000E 00 1865175E 13 for O I
49. ead 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 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 lt SECTION CTRL gt CONTROL PARAMETERS Lift SCF set Struc Bands SCF Lmto Bare set Bare Screened Rspace FulPot PLW set ASA PLW FTB set Relax RelaxP Froze set none fast full RadPot Relax FrcPul none 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 RUNMODE bnd fat dos Calculate structural data files and make one
50. ed Visualzation software for windows 95 98 NT BandLab should be used to do all visualizations such as 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 TRAN9O0 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 also 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 lmt 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
51. edron mesh l l l l 5 00000 l Nfull default 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 5 number of bands crossing the Fermi level or larger This parameter is used 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 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 BZint Brillouin zone integration scheme BZint ttrs uses tetrahedron method BZint gaus uses gaussian broadening 24 e GBroad Gaussian broadening parameter in Ry to be used in combination with Gaussian broad ening integration scheme e Ndiv Ndic default 6 6 6 divisions of the Brillouin zone along three directions for the tetrahedron integration Ndic sets divisi
52. enddo ENDDO C APPLY STRAIN FOR BASIS VECTORS T S T DO IATOM 1 NATOM do I 1 3 TAU I IATOM 0 DO do J 1 3 TAU T IATOM TAU I IATOM STRAIN I J TAUR J T ATOM enddo enddo ENDDO 7 7 lt SECTION SYMM gt Symmetry Group This optional section allows to set up symmetry group for the lattice If it is absent the program will determine the group automatically lt SECTION SYMM gt SYMMETRY GROUP rsys C KovFile kov 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 30 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
53. ere MT sphere MT sphere 28 000 28 000 8 0000 L 00000E 00 read from input from Hartree blowed until touching is now set to the value 1 0000 gt 1 0000 read from input INIFILE from Hartree blowed until touching is now set to the value 50000 gt 250000 read from input INIFILE from Hartree potential blowed until touching is now set to the 1 5000 read from input from Hartree blowed until touching is now set to the value INIFILE value 1 5000 INIFILE potential potential potential 81000 27 991 27 991 7 9975 OOOOOE 00 CUR MAX mem Mb for Nil for Ni2 for O 00000E 00 for Nil 2 179000 2 179650 2 179650 2 179000 1 0000 179000 179650 179650 179000 50000 783000 783350 783350 783000 1 5000 1 783000 1 783350 1 783350 1 783000 for Ni2 K K K K for 0 keep for 0 49 587 587 587 587 u a4 savrasov atomdat den ni u a4 savrasov atomdat den ni u a4 savrasov atomdat den o Maximum 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 Sasa 2 677683 for Nil Nrad 320 Smt 2 179000 Sasa 2 677683 for Ni2 Nrad 228 Smt 1 783000 Sasa 2 191055 for 0 xxxxx MakeSMT finished CPU 98000 CUR MAX mem Mb 587 587 11 5 Generating FFT Grid The following output contains the information
54. f lattice parameter Note that if orthorombicity parame ters are different from 1 the y and z coordinates of these vectors will be automatically scaled to b a and c a ratios By default the displacements are set to zero lt SECTION DIST gt 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 O 0 0 0 0 0 0 for 0 7 6 lt SECTION STRN gt 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 SECTION STRN gt STRAIN MATRIX 1 0 0 0 0 0 Rxx Rxy Rxz 0 0 1 0 0 0 Ryx Ryy Ryz 0 0 0 0 1 0 Rzx Rzy Rzz The matrix is read in row by row as 29 do I 1 3 READ 1 STRAIN I J J 1 3 enddo In order to get true translation vectors and basis positions the program first applies the or thorombic scaling DO 10 I 2 3 I 2 for b a I 3 for c a do IVEC 1 3 RBASR I IVEC RBASR I IVEC ORTH 1 direct lattice BBASR 1 IVEC BBASR I IVEC ORTH 1 recipr lattice enddo do IATOM 1 NATOM TAU R I IATOM TAU R I IATOM ORTH I basis positions enddo 10 CONTINUE C and QTR it then the strain matrix DO IVEC 1 3 do I 1 3 RBAS I IVEC 0 DO do J 1 3 RBAS I IVEC RBAS I IVEC STRAIN I J RBASR J IVEC enddo
55. he 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 kappa 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 x12 0 1 Ry k27 1 0 Ry and 3 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 x placed in the center of gravity of the occupied band another two kappa s are placed with the step 1 Ry above i e 12 0 4 Ry 92 1 4 Ry and k37 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 cons
56. ic mass as in periodic table Smts 2 17900 non overlapping MT sphere Srou 0 00000 circumscribed sphere Sasa ASA sphere will be determined later Rloc 0 00000 nearest neighbors sphere LmaxV 6 Imax for the potential LmaxT 6 Imax for the wave functions LmaxB 2 Imax for the basis set Lrtv semi controls relativistic none semi Icor soft soft core key frozen soft Ispl none splitting key none always kickup Split 0 50000 lt Subsection LMTO gt III spdf g states for Mgn 443 Bas 11100 Mnu 33300 initial spin splitting Ry Valence states Ekap 0 10000 0 00000 main quantum numbers LMTO basis set choice of Enu s Enu 50000 50000 50000 Dnu 1 0000 2 0000 3 0000 I I s pdf g states for Ekap 1 00000 0 00000 Mqn 4 4 3 Bas 11100 Mnu 33300 main quantum numbers LMTO basis set choice of Enu s 50000 Enu 50000 50000 Dnu 1 0000 2 0000 3 0000 lt Subsection SEMI gt Semicore states Nsem 0 of semicore states lt SECTION SORT gt Name U SORT DATA atom label 43 Znuc Zval Zsem Zcor Amas Smts Srou Sasa 7 Rloc LmaxV LmaxT LmaxB 8 00000 6 00000 0 00000 2 00000 15 9994 1 78300 0 00000 0 00000 6 6 1 Lrtv none Icor soft Ispl none Split 0 00000 lt Subsection LMTO gt s pd f g states for Ekap 0 10000 0 00000 Mgn
57. in the calculation Less accurate proce dure PLW default Full potential plane wave representation is used in the calculation Most accurate procedure FTB Tight binding mode To run tight binding mode hoppings integrals must be specified 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 There 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 LMTO expression of the total energy without any further assumptions The parameter RadPot can take one of the following values
58. inp I out 4 103864 3 273523 4 103864 3 273523 BORO OOOO hK KKK AAS I EKK KK SK KK KK AK Broyden Mixing for Rho r Iter Weight 1 000000 61 Charge Magnetization 1 471001 6170278 for Nil 1 471001 6170278 for Ni2 4563801 5773160E 14 for O 4563801 4884981E 14 for 0 Interst Charge after Broyden 3 854762 Magnetization over MT spheres 5595524E 12 Charge Density Self Consistency 1 577652 7890674 Magnetization Self Consistency 1 914647 1692967E 12 Maximum memory allocated Mbyte 9 425797 Peak memory reached in lt MULTFTR gt Subroutine 62 12 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 bel
59. ion LMTO gt Valence states I I s pdf g states for Ekap 0 10000 0 00000 Mgn 4 4 3 main quantum numbers Bas 11100 LMTO basis set Mnu 33300 choice of Enu s Enu 50000 50000 50000 Dnu 1 0000 2 0000 3 0000 In each of the following lines only LmazB 1 first numbers will be read For instance if LmarB 2 and you define something for the f states this information will be ignored e Man see atomdat Amt files for their default values 4 4 3 main quantum numbers for s p d states 22 e Bas see atomdat lmt 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 lmt files for their default values 3 3 3 0 0 choice of E for each state it may be 0 E is taken from the Eny line and fixed throughout the iterations 1 D is taken from the Dny line and fixed throughout the iterations E are adjusted to these Dny 2 E 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 E will be fixed according to Dy l 1 3 E is adjusted throughout the iterations to the center of gravity of the occupied ba
60. l energy for this semicore state It should be described as a complex number Its value is closely related to the actual binding energy of the given state in the atomic calculation Use notations like Esem 3 0 0 0 23 A 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 E 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 lt SECTION FFTS gt FFT Grids Optional section FFTS contains different grid information You can change the number of k points here All parameters have their own default values A full set of parameters and their meaning is explained below lt SECTION FFTS gt Nfull 13 NatEF 5 Broad 0 10000 EFermi 0 00000 NdivDir 20 FFT GRIDS fully filled bands of bands crossing Ef Linear response broadening Approximate Fermi energy Ry Divisions along high ssymetry lines Ndiv Ndic 1 1 1 Tetrahedron mesh for semicore Nfft 7 FFT mesh will be determined below EpsR 0 02000 PseudoHankel accuracy EpsG 0 04000 BZM KeyT 0n PseudoHankel accuracy BZ radius Teilor key On Off l l l l l l 4 4 4 Tetrah
61. lowed in the format of FORTRAN but nesting of the special functions is not allowed Special constant PI 3 1415 can be specified Degrees like or 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 27 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 Istrn 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 st
62. lt 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 parameter has no effect for non spin polarized calculations or if Broyden mixing see below is switched on e Lbroy default 1 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 1 le lbr 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 0 starts Broyden after I Jbroy iterations If Ibroy 0 then start immediately If Ibroy gt 0 then first I Ibroy iterations will be done with the linear mixing scheme where the mixing parameters Admix1 and Adspin are specified above AdmirB default 0 3 this is initial guess for Jacobian which is closely related to mixing pa rameter mir in the linear mixing scheme It was found that AdmixB cannot be small and it is usually of the order 0 3 0 4 AdmirH default 0 3 this is linear minxing parameter for higher l 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 E
63. lways positively defined When MT spheres overlap there is a warning message 74 18 VERSIONS DIFFERENCES This section traces differences between current and previous versions of the LMTO programs ASA1 10 CEL0 30 PLW2 01 or earlier not important ASA1 20 CEL0 41 PLW2 10 Broyden mixing is added ASA1 30 CEL3 50 PLW2 20 LDA U is added ASA1 40 CEL3 62 PLW2 30 Spin orbit coupling is added ASA1 42 CEL3 62 PLW2 82 Relativistic solution of the semicore problem is rewritten no ref erences to the Libermann atomic program exist anymore ASA1 50 CEL3 70 PLW2 40 Includes the possibility to calculate hopping integrals for tight binding calculations Does not actually work well ASA1 51 CEL3 71 PLW2 41 Marginal internal changes ASA1 52 CEL3 72 PLW2 42 Contains LRWF key connected with the adjustment of the radial wave functions This substitutes previously 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 ASA 1 60 CEL3 80 PLW2 50 Generalized gradient corrections after Perdew et al added and tested Two forms are available here GGA91 and GGA96 LMTART 5 x combines ASA and PLW packages CEL package has been removed Fully dy namical memory scheme based on FORTRANOO allocatable arrays input files are all essentially
64. lyze output files This software is necessary to visualze all data withdrawn from 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 certain set of data described by the keywords An example of this file for NiO is given below lt FILE INIFILE INPUT MODERN TRACE FALSE gt SOOO OR OR kkk kkk kk kk kk kk kk lt SECTION HEAD gt PROJECT HEAD title nio lt SECTION CTRL gt FulPot PLW lt SECTION EXCH gt LDA Vosko GGA none lt SECTION ITER gt CONTROL PARAMETERS set ASA PLW FTB EXCHANGE CORRELATION set none Barth Gunn etc set none 91 96 ITERATIVE PROCEDURES Niter1 50 of iterations in SCF loop lt SECTION MAIN gt MAIN ATOMIC DATA Natom 4 of atoms in the unit cell Nsort 3 of sorts in the unit cell Nspin 2 of spins Par0 7 92600 lattice parameter in a u VVO 1 00000 volume compression Is 1 2 3 8 lt SECTION SORT gt Name Nil Znuc 28 0000 Smts 2 17900 Split 0 50000 lt SECTION SORT gt Name Ni2 Znuc 28 0000 Smts 2 17900 Split 0 50000 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 lt SECTION SORT gt SORT DATA Name 0 atom
65. m 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 Only relative values of MT spheres for different atoms play a role as they can be properly normalized according to the formula 1 3 Ven Sr 23 x Wr 1 T 3 T where s is the atomic sphere radius w is the input mt sphere and Qe 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 LmazrT default value is 4 for ASA and 6 for PLW maximal angular momentum not 1 1 for the basis functions i e for the decomposition of the tails coming from other atoms Normally it is 4 in the ASA calculation and 6 for PLW calculation LmazB default value is specified for every element and located in atomdat lmt file maximal l actually included in basis ImazV default value is 4 for ASA and 6 for PLW maximum l value for the expansion of the charge density and the potential in spherical harmonics Normally it is the same as LmazxT Lrtu none default for Znuc lt 21 for non
66. m 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 ATX XL Fortran Compiler this looks like xlf cOw f which will compile only with optimization and will suppress all warning messages The command xlf cCg f will compile only suppress optimization and provide debugging information To link use the command xlf o o main exe To create a load map use the command xlf 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 during 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 projec
67. made to shorten references to the MAIN INPUT CONTROL FILE for INIFILE STRUCTURE CONTROL FILE for STRFILE etc 2 WHAT S 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 what is called LmtART program Unfortunately if one plans to use linear esponse programs like PHNPLW MAGPLW MAG ASA one still has to use the old NMT packages to generate the self consistent densities Linear response programs are not yet rewritten on FORTRAN9O and are not adjusted to the 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 The following features have been added to version 6 x compared to version 5 x e a Finite temperatures e b Full three dimensional treatment of magnetization in relativistic calculations including LDA U e c Non collinear magnetism d Tight binding regime e e Gaussian broadening k space integration f Optical properties e Essential modifications e All input output files are FORMATTED This gives computer system independent input output e Structure of HUBFILE has been alter
68. multiply size of the complex array by 16 and real array by 8 73 17 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 17 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 17 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 E values from a fixed set of D 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 17 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 a
69. n of the Hubbard model ini str scs hop input which requres hopping integrals widthdrawal Note that screened tight binding LMTO method shoud be used in this mode ini str scs hop hub input which requres hopping integrals widthdrawal within LDA U In fact the simplest way to work with INPINFO is to use ini scs str hop hub as the input line For this INIFILE STRFILE HOPFILE and HUBFILES should be manually prepared while SCSFILE will be created automatically or it can be used if this continuation of self consistency or properties calculation Both HOPFILE and HUBFILE in its simplest form contain just several control lines which switch off all possible options e RUNMODE The third line contains information about the output files produced by the Lmt ART 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 The follwoing is the list of RUNMODE strings allowed to do self consistent calculations scf tells the program to make self consitent calculation for NiO and to store the charge density in nio scf scf out tells the program to make self consitent total energy calculation for NiO and to store the charge density in nio scf as well as to produce standard output file nio out scf hbr out If LDA U is running use scf hbr keywords This will tell the program to create HBRFILE which is the o
70. nd from the band structure calculation at the first iteration however the D from the Dny line is used and Eny ignored During 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 lmt files for their default values 0 5 0 5 0 5 initial set of Enus e Dnu see atomdat lmt 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 k s follows the description of the semicore panels 6 6 2 lt Subsection SEMI gt Semicore states This subsection describes semicore panels i e 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 lt Subsection SEMI gt Semicore states Nsem 0 of semicore states e Nsem see atomdat lmt 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 Lsem see atomdat lmt files for the default value principal quantum n and angular momentum of the semicore state Use notations like Lsem 8p e Esem see atomdat lmt files for the default value the tai
71. ny Cny Wny Et 100 for Ni2 65829 1 00000 65829 6 0679 for 4s state center 2 1218 2 0000 2 1218 2 8435 for 4p state center 47200 3 0000 47200 42234 for 3d state center Eny Dny Cny Wny Et 1 00 for Ni2 65829 1 00000 65829 6 0679 for 4s state center 2 1218 2 0000 2 1218 2 8435 for 4p state center 47200 3 0000 47200 42234 for 3d state center Eny Dny Cny Wny Et 100 for 0 1 0733 1 0000 1 0733 2 0253 for 2s state center 39842 2 0000 39842 71742 for 2p state center Eny Dny Cny Wny Et 1 00 for 0 1 0733 1 0000 1 0733 2 0253 for 2s state center 39842 2 0000 39842 71742 for 2p state center kxxxx Bands finished CPU 181 13 CUR MAX mem Mb 4 37 9 36 11 14 Brillouin Zone Integrals Finding the Fermi level and weights for integrating over the Brillouin zone is done by bzint f eA BZint started CPU 181 14 CUR MAX mem Mb 6 36 9 36 EF TOS DOS 0000000E 00 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 D0S 9849082 31 46928 92 54797 EF TOS DOS 9905879 32 36942 43 94401 EF TOS DOS 9872609 31 98831 370 8193 EF TOS DOS 9872927 31 99996 363 5218 56 EF TOS DOS 9872928 32 00000 363 4976 E
72. ons for semicore states Every k point is described by the set of three integers k1 k2 k3 according to ka ko ks k G1 Ga G3 2 na n3 S where G1 G2 and Ga are the reciprocal lattice vectors e Nfft 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 i1 i2 i3 according to i E i i i i r Ri R24 Ra 3 mi ma m3 where R1 R2 and Rg 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 ml 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 e EpsR default 0 02 EpsG default 0 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 e Keyt 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
73. or standard structures like BCC or FCC there is a default list of high symmetry lines located in the files atomdat str 70 14 COMPUTING DOS DOSFILE When RUNMODE is set to dos the density of states and partial contributions should be computed Before such calculation is performed DOSFILE containing optionally energy interval should be cre ated An example of this file for NiO system is given below lt FILE DOSFILE INPUT MODERN gt SOR A llojokolok lt SECTION CTRL gt EminDos 0 0 CONTROL PARAMETERS EmaxDos 1 0 nEnrDos 100 nDiv 12 12 12 14 1 lt SECTION CTRL gt Control Parameters No case sensitivity is assumed in the input parameters described below lt SECTION CTRL gt CONTROL PARAMETERS EminDos 0 0 EmaxDos 1 0 nEnrDos 100 nDiv 12 12 12 e EminDos lower limit in Ry for DOS computation e EmazxDos upper limit in Ry for DOS computation e nEnrDos of energy points to divide interval between EminDos and EmazDos e nDiv of divisions in k space to be used for DOS calculations This set will supress the corresponding setting in INIFILE 71 15 FINDING OPTICS OPTFILE When RUNMODE is set to opt the optical properties should be computed Before such calculation is performed OPTFILE containing optionally frequency interval should be created An example of this file for NiO system is given below lt FILE OPTFILE INPUT MODERN gt FEA A aK 3K aK aK I KK
74. 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 48 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 Vo ratio here Do not change lattice parameter and anything else It will be recalculated automatically e Is 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 k 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 k complex numbers If Re x gt 0 then Im x 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 MT geometry t
75. ow 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 U equivalent operation e A arbitrary rotation along X Y Z except Z axe e Z rotation along Z e inversion e C combination 48 total of operations in the Cubic group U operation equivalent D gt e operation rotations along arbitrary axe 20 element pi 2 1 0 0 A operation 2 pi 1 0 0 A operation 19 3 pi 2 1 0 0 A operation 22 pi 2 0 1 0 A operation 63 pi 0 1 0 A operation 24 3 pi 2 0 1 0 Z operation rotations along Z axe 15 pi 2 Z operation 4 pi Z operation 14 3 pi 2 A operation 5 2 pi 3 1 1 1 A operation 9 Axpi 3 1 1 1 A operation 10 2 pi 3 415 1541 A operation 8 Axpi 3 1 1 1 A operation 6 2 pi 3 1 1 1 A operation 11 Axpi 3 sisi hl A operation 12 2 pi 3 eh 41471 A operation 64 7 4 pi 3 1 15 A 16 pi 1 1 A 13 pi 1y 1 A 18 pi 0 1 A 17 pi 0 1 A 23 pi 1 0 A 21 pi 1 0 I 25 C 26 25 2 27 25 3 28 25 4 29 25 5 30 25 6 1 operation 0 operation 0 operation 1
76. panded in spherical harmonics up to Charge density is expanded in spherical harmonics up to Non zero elements allowed by symmetry are the following l 0 m 0 l 1 m 1 0 t l 2 m Ze 1 2 l 3 m 3 2 SL 0 1 2 3 l 4 m 4 3 2 1 0 1 2 3 4 1 5 m 5 gt 4 El 0 1 3 4 5 l 6 m 6 5 4 3 2 1 0 1 2 3 4 Total of non zero components found 46 48 Nit Lmax 6 Lmax 6 5 6 Ni2 Lmax 6 Lmax 6 5 6 0 Lmax 6 Lmax 6 5 6 Position 1 5000 gt 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 l 0 m l 1 m l 2 m l 3 m l 4 m l 5 m l 6 m Total of non zero xxkkk MakeSYM finished CPU 0 1 0 1 a ss 1 2 3 22 51 Of f 2 33 4 3 2 1 0 1 2 3 4 5 4 3 1 0 1 3 4 5 6 5 4 3 2 1 0 1 2 3 4 5 6 components found 46 81000 CUR MAX mem Mb 11 4 Determining MT spheres After finding non zero expansion coefficients the program determines MT sphere radii xxxkk MakeSMT started CPU Start finding optimal MT spheres Charge checking Charge checking Charge checking Position MT sphere MT sphere MT sphere MT sphere Position MT sphere MT sphere MT sphere MT sphere Position MT sphere MT sphere MT sphere MT sphere Position MT sphere MT sph
77. 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 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 Epsmag 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 lt SECTION MAIN gt MAIN ATOMIC DATA Natom 4 of atoms in the unit cell Nsort 3 of sorts in the unit cell Nspin 2 of spins Norbs 1 1 without 2 with spin orbit coupling Par0 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 Is 1 2 3 8 Nkap 1 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 defaul
78. r 1 for the same orbital and 0 otherwise It is not input parameter In order to find irreducible hoppings remove lt SECTION HOPP completely and run the program 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 FulPot F TB In this regime hopping integrals have to be set up using the HOPFILE and the HUBFILEs will set the interactions The 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 11 OUTPUT MESSAGES 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 11 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 Beginning of the OUTFILE contains information read from the INIFILE All default settings are also printed out lt FILE nio ini INPUT MODERN TRACE FALSE gt FOO OO OR RR I aK KK KK Kk a kk kk lt SECTION HEAD gt PROJECT HEAD title nio lt SECTION CTRL gt
79. r 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 harmonics For cubic harmonics use 2z y z when l 1 or yz zz xy x2 y2 322 1 when l 2 or 1 512 3 y 5y2 3 2 522 3 y 12 22 2 x2 y2 x y2 22 xyz when l 3 See also file nmt run cubharm f for definition of cubic harmonics Examples are NilQ1 up 3d x2 y2 or NilQ1 up 3d x2 y2 for spin unrestricted case Nil 1 3d x2 y2 for spin restricted case 40 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 eithe
80. rain 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 sphere 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 Nvecs 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 a For example if a 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 Evald 1 was chosen from the condition of fastest calculation for system with the number of atoms of order 10 at the wo
81. rence between k G 72 and kappa1 2 is 1591287 Minimum difference between k G 2 and kappa2 2 is 1 591287 xxxxx Strmsh finished CPU 95 980 CUR MAX mem Mb 53 2 00 5 37 259 1033 1257 2 06 5 37 The 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 k a small imaginary part approximately 0 03 Ry must be placed to avoid this singularity For the screening LMTOs in the real space option LMTO rSpace another program scrcon f is used and another output is produced 11 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 i e to the energy zero of the atomic 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 S above not very different for different a
82. rk station IBM RISC 6000 73 lt SECTION TRAN gt Primitive Translations This is required section in the STRFILE It gives primitive translations 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 lt SECTION TRAN gt PRIMITIVE TRANSLATIONS 1 2 1 2 1 0 Rix Riy Riz 28 1 2 1 0 1 2 R2x R2y R2z 1 0 1 2 1 2 R3x R3y R3z 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 SECTION BASS gt BASIS ATOMS 0 0 0 0 0 0 for Nil 1 0 1 0 1 0 for Ni2 1 2 1 2 1 2 for 0 3 2 3 2 3 2 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 o
83. rs 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 and A I Lichtenstein J Phys Condens Matter 9 767 1997 8 M S Hybertsen M Schliiter and N E Christensen Phys Rev B 39 9028 1989 76
84. rsion after rotation hState 003 2p tb state InpSys local DutSys local global local coordinate system InpAxis 0 0 1 OutAxis 0 0 1 rotational axe InpAngle 0 pi 4 OutAngle 0 pi 4 rotational angle InpInv no OutInv no apply inversion after rotation lt SECTION HOPP gt DESCRIPTION OF HOPPINGS Nhop 6 of hopping integrals From To Via Connection Energy Overlap Ni1 1 up 3d x2 y2 Ni1 1 up 3d x2 y2 0 0 0 0 0 0 0 301 0 0 1 0 0 0 003 up 2p z 003 up 2p z 0 0 0 0 0 0 0 140 0 0 1 0 0 0 Nil up 1 3d x2 y2 0 3 up 2p z 1 2 1 2 1 2 0 162 0 0 1 0 0 0 Ni1 1 dn 3d x2 y2 Nii 1 dn 3d x2 y2 0 0 0 0 0 0 0 301 0 0 1 0 0 0 003 dn 2p z 0 3 dn 2p z 0 0 0 0 0 0 0 140 0 0 1 0 0 0 Nil dn 1 3d x2 y2 0 3 dn 2p z 1 2 1 2 1 2 0 162 0 0 1 0 0 0 39 10 1 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 YHarm The input can be given either in spherical or in cubic harmonics representation e IHarm If input harmonics are different from the setting of YHarm set this key to convert hoppings to the proper representaiton e Format can be either real or complet e Check Symmetry of the hopping integrals can be checked option perform or avoided option avoid Performing symmetry checking can be
85. structure There are two basic regimes for working with LmtART program e The self consistent charge density calculation e Physical properties such as electronic structure optical proeprties etc calculation Windows 95 98 NT written commercial software BandLab should be used to do all visualizations such as energy bands bands characters densities of states etc This software can be also used to run LmtART itself with mouse click operations prepare input files and read output files Check http www quantsims com for the latest verisons of the software The LmtART works with three different methods 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 A short description of this method can be found in Ref 6 e FTB tight binding regime If hopping integrals are explicitly specified Lmt ART 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
86. t Iterative Procedures lt SECTION ITER gt describes iterative procedure limits and mixing parameters There are many optional keywords in this section All of them have their default values One might specify 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 Niter1 was opened to limit the total number of iterations Full list of keywords and their meaning is described below lt SECTION ITER gt Niter1 50 Admix1i 0 10000 Adspin 0 30000 ITERATIVE PROCEDURES of iterations in SCF loop initial mixing for density initial mixing for magnetization Lbroy 1 Broyden mixing for low 1 le lbroy Nbroy 15 Broyden updated after Nbroy iters Ibroy 0 Broyden switched after Ibroy iters AdmixB 0 30000 AdmixH 0 30000 Epstot 10E 06 Epsrho 10E 06 Epsmag 10E 06 Broyden mixing parameter Mixing for high 1 gt lbroy total energy accuracy charge density accuracy magnetization accuracy e Niter1 default is 50 max number of iterations which LMTART makes in the self consitent cycle e Admix1 default 0 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 defau
87. t without spin orbit coupling 2 including effects of spin orbit coupling In this case the size of the Hamiltonian is doubled This works only in combination with the switch Nspin 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
88. t 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 nio 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 nio the filenames will correspondingly be nio ini and nio str The same naming convention is valid for all other files there is a self consistent charge density file SCFFILE which will be called nio scf there is a standard output file OUTFILE which will be called nio 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 LmtART This will be the word nio 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 nio ini and nio str are supposed to
89. tant 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 the atomic spheres overlap strongly the empty spheres should be introduced This only works for ASA calculations e Rels 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 RSpace 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
90. te 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 reading 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 lt FILE HUBFILE INPUT MODERN gt SIRI RI RK KK lt SECT ION CTRL gt Scheme LDA U1 3 Units Ry Yharm Cubic Iharm Cubic Rspin One Rorbs One Format Complex lt SECTION CORR gt Ncrl 2 cState Ni101 3d InpSys InpAxis local 0 0 1 InpAngle Ox pi InpInv no FO 0 58800 3 3 cState Ni202 3d InpSys local 0 0 1 InpAxis InpAngle Oxpi InpInv no FO 0 58800 3 3 lt SECTION DHUB gt cState Ni101 3d yz 0 9882607 0 0000203 0 0000203 0 0001193 0 0000689 yz 0 0000000 0 0000000 0 0000000 O OOO Oo oo OutSys local DutAxis 1 1 0 OutAngle Ox pi OutInv no F2 0 60123 F4 0 37877 OutSys local DutAxis 1 1 0 OutAngle Oxpi OutInv no F2 0 60123 F4 0 37877 ZX xy x2 y2 0000203 0 0000203 0 0001193 9882607 0 0000203 0 0001193 0000203 0 9882607 0 0000000 0001193 0 0000000 0 9921790 0000689 0 0001377 0 0000000 ZX xy x2 y2 0000000 0 0000000 0 0000001 0000000 0 0000000 0 0000001 0000000 0 0000000 0 0000000 33 CONTROL PARAMETERS LDA U1 L
91. 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 HF FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 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 1 0000 1 0000 1 0000 for Ni2 HF FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 XA XA XA XA XX k 60 HF CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 Position gt 50000 50000 gt 50000 for 0 HF FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 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 1 5000 1 5000 1 5000 for 0 HF FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 HF CR FORCE Fx 0000000E 00 Fy 0000000E 00 Fz 0000000E 00 CALCULATED SUM RULES FOR THESE FORCES gt HF CR SUMRL Sx 0000000E 00 Sy 0000000E 00 Sz 0000000E 00 xxxxx Energy finished CPU 246 59 CUR MAX mem Mb 4 11 9 43 11 19 Mixing Charge Densities The last step at the iteration is mixing of the input charge density and the output
92. toms 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 MT sphere PM S is the pseudomagnetic moment has no physical meaning Notation S is for the sphere while 0 is for the atom origin xxxxx FullPOT started CPU 98 360 CUR MAX mem Mb 6 01 6 01 Input data for Nil in the position gt V up S 5894001 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 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 0000000E 00 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 0000000E 00 PM S 0000000E 00 Input data for O in 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 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 8 940579 PD dn 0 2100194 M S 0000000E 00 PM S 0000000E 00 54 Input data for 0 in the position 4
93. ts 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 11 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 xxxxx MakeSYM started CPU 81000 CUR MAX mem Start finding LM expansions for rho r Position 00000E 00 00000E 00 00000E 00 for LMTO basis set is expanded in spherical harmonics up to Charge density is expanded in spherical harmonics up to Mb 587 587 Non zero elements allowed by symmetry are the following l 0 m 0 l 2 m 2 1 1 2 l 4 m 4 3 2 1 0 1 2 3 4 l 6 m B 55 54 133452 0 1 2 3 4 Total of non zero components found 27 Position 1 0000 1 0000 1 0000 for LMTO basis set is expanded in spherical harmonics up to Charge density is expanded in spherical harmonics up to Non zero elements allowed by symmetry are the following l 0 m 0 l 2 m 2 1 1 2 l 4 m 4 3 227 lt 1 0 1 2 3 4 l 6 m 6 5 4i S37 1254 0 1 2 3 4 Total of non zero components found 27 Position 50000 gt 50000 250000 for LMTO basis set is ex
94. utput file containing LDA U information scf con if LMTO structure constants take some time to compute at every self consistent iteration they can be stored by addin con flag into RUNMODE string e To do properties calculations the following RUNMODEs should be used grp withdraws crystal group information into GRPFILE The point group can be visualzed using BandLab software fat withdraws fat bands information into FATFILE The energy bands and their characters can be visualized using BandLab software dos withdraws density of states information into DOSFILE The density of states and partial contributions can be visualized using BandLab software hpp withdraws hopping matrix elements into HPPFILE The TB models can be build using BandLab software Note that this mode requires HOPFILE in the INPINFO line pot widthdraws full potential information into POTFILE The fullpotential can be visualzed using BandLab software opt widthdraws optical properties information into OPTFILE The optical properties can be visualzed using BandLab software frs not yet implemented widthdraws Fermi surface information into FRSFILE The Fermi surface can be visualzed using BandLab software chi not yet implemented widthdraws susceptibility information into CHIFILE y q w can be visualzed using BandLab software 10 5 BANDLAB AND VISUALIZATION ISSUES Windows 95 98 NT written software BandLab can be used to set up input files and ana
95. utput 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 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 InpAxis OutAxis 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 rotational InpInv OutInv Specifies whether to perform yes or no an inversional operation after rotation 37 93 lt SECTION DHUB gt 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 lt SECTION DHUB gt LDA U Occupations lt SECTION DLDA gt LDA occupations lt SECTION VHUB gt Hubbard correction to the potential lt SECTION VCNS gt Constrained potential HUBFILEs can be used in combination with tight binding regimes FulPot F TB 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 38 10 INPUT FOR TIGHT BINDING HOPFIL
96. will be treated as valence bands semicore bands and atomic levels The program can treat three kinds of states i Valence states i e those which form the 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 LMTO 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 A simple rule to sort out the states over these three sets is the following if the free atom state see corresponding rat lt element gt 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

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