Introductory ASA Tutorial
Tutorial Outline
This section details the expected commands, inputs and outputs for each section in this tutorial. Useful for those who may want to remind themselves of the command usage or similar. It is not advised to use this section unless you have previously gone through this tutorial fully.
Running Band Calculations
Expected Input
VERS LM:7 ASA:7
HEADER Si in diamond lattice with empty spheres.
SYMGRP i*r3(1,1,-1)::(1/4,1/4,1/4) r4x::(1/4,1/4,1/4)
IO SHOW=F HELP=F VERBOS=31,35 WKP=F
HEADER [ The contents of HEADER reside within the category delimiters,
] so this line isn't part of it.
STR RMAX=3.6
STR RMAX[3.6]
OPTIONS NSPIN=1 ASA[ADNF=T TWOC=F CCOR=T]
% var a0=.5292 nk=3+1
BZ NKABC={nk} {nk} {nk} METAL=F DOSWT=T SAVDOS=F
BZJOB=0
BZ NKABC=4 4 4 METAL=F DOSWT=T SAVDOS=F
BZJOB=0
STRUC NBAS=4 NCLASS=2 NL=3
ALAT=5.431/{a0} PLAT= 0 .5 .5 .5 0 .5 .5 .5 0
SITE ATOM=SI POS= 0 0 0
ATOM=SI POS= .25 .25 .25
ATOM=ES POS= .5 .5 .5
ATOM=ES POS= .75 .75 .75
SPEC ATOM=SI R/W=1 Z=14
ITER MIX=B2,wc=3,b0 CONVC=1D-5 NIT=10
START
BEGMOM=T (=T to begin with moments, =F to begin with band-structure)
CNTROL=T (=T to use following to override disk; =F to ignore following)
ATOM=SI P=3.5 3.5 3.5 Q=1 0 0 2 0 0 0 0 0
ATOM=ES P=1.5 2.5 3.5 Q=.5 0 0 .5 0 0 0 0 0
Commands
lm si > si.out
Expected Output
----------------------- START LM (80000K) -----------------------
HEADER Example of an ASA input file : Si with empty spheres
LM: alat = 10.26266 nbas = 4 nspec = 2 vn 7.00(LM 7.0) verb 40
pot: non-rel, XC:BH
asa: no-ccor
bz: nonmetal, tetra, invit
Plat Qlat
0.000000 0.500000 0.500000 -1.000000 1.000000 1.000000
0.500000 0.000000 0.500000 1.000000 -1.000000 1.000000
0.500000 0.500000 0.000000 1.000000 1.000000 -1.000000
Cell vol= 270.221506
LATTC: as= 2.000 tol=1.00E-08 alat=10.26266 awald= 0.309
r1= 1.853 nkd= 87 q1= 5.557 nkg= 169
SGROUP: 1 symmetry operations from 0 generators
SYMLAT: Bravais system is cubic with 48 symmetry operations.
SYMCRY: crystal invariant under 48 symmetry operations for tol=1e-5
GROUPG: the following are sufficient to generate the space group:
i*r3(1,1,-1):(1/4,1/4,1/4) r4x:(1/4,1/4,1/4)
i*r3(1,1,-1)::(1/4,1/4,1/4) r4x::(1/4,1/4,1/4)
MKSYM: found 48 space group operations ... includes inversion
BZMESH: 10 irreducible QP from 64 ( 4 4 4 ) shift= T T T
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=0 a=0.025 nr=345
Pl= 3.88 3.68 3.23
Ql= 2.0 2.0 0.0
iter qint drho vh0 rho0 vsum beta
1 14.000000 1.294E+03 70.0159 0.6965E+02 -28.0339 0.30
11 14.000000 1.654E-06 99.2087 0.1752E+04 -72.6492 1.00
sum q=10.00 sum ec= -314.62026 sum tc= 562.87677 rho(rmax) 0.00002
sumev= -0.749510 sumec = -314.620256 vnucl = 99.208690
rhovh= -840.658769 zvnucl= -1388.921665 utot = -1114.790217
rhomu= -52.879115 rhoeps= -40.052057 dsumec= 0.000000
ekin= 578.168118 tcore = 562.876765 etot = -576.674156
v_rmax= -0.781612 etot= -576.674156
thrpv= 0.000000 by l: 0.000000 0.000000 0.000000
PPAR: SI nl=3 nsp=1 ves= 0.00000000
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.23502598 -0.63377280 0.17180167 3.2839071 0.39686110 0.39686110
1 -0.13972901 0.32749621 0.13929006 4.4952336 0.09859067 0.09859067
2 -0.26106325 1.77072559 0.15205563 6.9067924 0.05389837 0.05389837
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0 a=0.025 nr=101
Pl= 1.5 2.5 3.5
Ql= 0.0 0.0 0.0
iter qint drho vh0 rho0 vsum beta
1 0.000000 0.000E+00 0.0000 0.0000E+00 0.0000 0.30
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= 0.000000 sumec = 0.000000 vnucl = 0.000000
rhovh= 0.000000 zvnucl= 0.000000 utot = 0.000000
rhomu= 0.000000 rhoeps= 0.000000 dsumec= 0.000000
ekin= 0.000000 tcore = 0.000000 etot = 0.000000
v_rmax= 0.000000 etot= 0.000000
thrpv= 0.000000 by l: 0.000000 0.000000 0.000000
PPAR: ES nl=3 nsp=1 ves= 0.00000000
l e_nu C +/-del 1/sqrt(p) gam alp
0 0.00000000 0.39164524 0.16318543 3.5894417 0.41666679 0.41666679
1 0.67879277 1.56973836 0.17051064 5.8131934 0.10804853 0.10804853
2 1.74980752 3.21787505 0.17686988 8.1206815 0.05381162 0.05381162
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI 0.000000 0.000000 0.000000 0.000000 -0.781612
ES 0.000000 0.000000 0.000000 0.000000 0.000000
Sum Q=0.000000 Emad=0.000000(0.000000) Vmtz=-0.390806
LM: it 0 of 7 ehk0=-1153.348312 pv=0 mmom=0 seref=0
cpudel ... Time this iter: time(s): 0.622 total: 0.622s
Makidx: hamiltonian dimensions Low, Int, High, Negl: 36 0 0 0
kappa Low Int High L+I L+I+H Neglected
- 36 0 0 36 36 0
--- BNDASA : band pass (KKR-qout) ---
subzi : nonmetal
SECMAT : Combined Correction switched off
SECMAT: kpt 1 of 10, k= 0.12500 0.12500 0.12500
-0.6575 0.0614 0.1465 0.1465 0.4046 0.4335 0.4335 0.5983 0.8312
0.8312 0.9630 1.0922 1.2435 1.2435 1.5694 1.8434 1.8434 1.8442
2.3320 2.3320 2.4308 2.4510 2.4510 3.1550 3.2716 3.2716 3.5809
3.5809 3.8471 3.8809 3.8809 4.3119 4.3119 4.8949 5.0204 5.0204
nev, nevmx, ldim= 4 4 36 ev(nev) = 0.14647 efmax = 2
SECMAT: kpt 2 of 10, k= -0.12500 0.37500 0.37500
-0.5816 -0.1486 0.0216 0.1172 0.4237 0.4941 0.4969 0.7190 0.7405
SECMAT: kpt 3 of 10, k= -0.37500 0.62500 0.62500
-0.4986 -0.2951 0.0225 0.0691 0.3834 0.4816 0.5330 0.7810 0.9097
SECMAT: kpt 4 of 10, k= -0.62500 0.87500 0.87500
-0.6183 -0.0521 0.0847 0.0893 0.3722 0.4958 0.5401 0.5975 0.8259
SECMAT: kpt 5 of 10, k= 0.12500 0.12500 0.62500
-0.5423 -0.1744 -0.0013 0.0282 0.3168 0.4459 0.6583 0.6823 1.0422
SECMAT: kpt 6 of 10, k= -0.12500 0.37500 0.87500
-0.4235 -0.3132 -0.0939 -0.0195 0.3954 0.5249 0.6298 0.7863 0.8369
SECMAT: kpt 7 of 10, k= -0.37500 0.62500 1.12500
-0.5122 -0.2351 -0.0455 0.0470 0.4298 0.4866 0.6071 0.6546 0.9325
SECMAT: kpt 8 of 10, k= 0.12500 0.12500 1.12500
-0.4351 -0.3061 -0.0514 -0.0024 0.2866 0.3636 0.8314 0.8402 0.9970
SECMAT: kpt 9 of 10, k= 0.37500 0.37500 0.37500
-0.5500 -0.2389 0.0981 0.0981 0.3448 0.4824 0.4824 0.8423 0.9010
SECMAT: kpt 10 of 10, k= 0.12500 0.62500 0.62500
-0.4625 -0.2909 -0.0906 0.0489 0.3644 0.6004 0.6391 0.7513 0.8276
BZWTS : --- Non-metal sampling ---
Fermi energy: 0.146467; 8 electrons; Sum occ. bands: -1.417542
VBmax = 0.146467 CBmin = 0.286584 gap = 0.140117 Ry = 1.90560 eV
Saved Fermi level to weights file ... ef = 0.146467
Sum Q=0.000000 Emad=0.109226(-0.673494) Vmtz=-0.390806
CLASS L Q0 Q1 Q2 EB POLD PNU
1 0 1.188849 -0.189964 0.061847
1.188849 0.000000 0.031493 -0.159788 3.880000 3.839476
1 1 1.907487 0.169038 0.059078
1.907487 0.000000 0.044098 0.088618 3.680000 3.724829
1 2 0.200534 0.039963 0.014467
0.200534 0.000000 0.006503 0.199283 3.230000 3.271440
2 0 0.263069 -0.063632 0.028858
0.263069 0.000000 0.013466 -0.241884 1.500000 1.361023
2 1 0.306621 -0.260522 0.235762
0.306621 0.000000 0.014409 -0.849654 2.500000 2.222022
2 2 0.133439 -0.246985 0.462171
0.133439 0.000000 0.005020 -1.850924 3.500000 3.145933
mixing: mode=A beta=.8
PQMIX: read 0 iter from file mixm. RMS DQ=2.16e-1
AMIX: nmix=0 mmix=8 nelts=24 beta=0.8 tm=10 rmsdel=2.16e-1
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=-0.562503 a=0.025 nr=345
l pl q0 q1 q2 id dl
0 3.8475811 1.3510791 0.0000000 0.0251946 0 -1.9262810
1 3.7158631 1.9259900 0.0000000 0.0352782 0 -0.8056126
2 3.2631519 0.1604276 0.0000000 0.0052027 0 0.9205994
iter qint drho vh0 rho0 vsum beta
1 13.437497 6.480E+00 98.7259 0.1747E+04 -80.8326 0.30
8 13.437497 4.354E-06 98.8611 0.1748E+04 -80.1365 1.00
sum q=10.00 sum ec= -317.33844 sum tc= 563.65931 rho(rmax) 0.00002
sumev= -0.930998 sumec = -317.338436 vnucl = 98.861120
rhovh= -842.233783 zvnucl= -1384.055673 utot = -1113.144728
rhomu= -52.099494 rhoeps= -39.455809 dsumec= 0.000000
ekin= 576.063843 tcore = 563.659310 etot = -576.536694
v_rmax= -0.769198 etot= -576.536694
thrpv= 1.174811 by l: 0.827224 0.510827 -0.163240
PPAR: SI nl=3 nsp=1 ves= -0.06213733
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.52365500 -0.77762895 0.16205418 3.3518534 0.40171822 0.40171822
1 -0.20953846 0.17315204 0.13323458 4.2363146 0.09619468 0.09619468
2 -0.20898432 1.57023790 0.14075532 6.2560691 0.05157922 0.05157922
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0.562503 a=0.025 nr=101
l pl q0 q1 q2 id dl
0 1.3888187 0.2104550 0.0000000 0.0107731 0 0.3642198
1 2.2776178 0.2452972 0.0000000 0.0115270 0 0.8399567
2 3.2167461 0.1067512 0.0000000 0.0040161 0 1.2342669
iter qint drho vh0 rho0 vsum beta
1 0.562503 3.170E-01 0.1423 0.2573E-02 4.7528 0.30
4 0.562503 2.895E-05 0.1352 0.2132E-02 4.6366 1.00
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= -0.178402 sumec = 0.000000 vnucl = 0.135204
rhovh= 0.031171 zvnucl= 0.000000 utot = 0.015586
rhomu= -0.283683 rhoeps= -0.218947 dsumec= 0.000000
ekin= 0.074110 tcore = 0.000000 etot = -0.129252
v_rmax= -0.558858 etot= -0.129252
thrpv= 0.094828 by l: -0.078453 0.032230 0.141051
PPAR: ES nl=3 nsp=1 ves= 0.06213733
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.54931447 0.06764268 0.18026647 4.2775985 0.42567702 0.42567702
1 -0.27075651 1.27714910 0.19440128 7.3560283 0.11619785 0.11619785
2 0.36133205 2.99573713 0.20789117 10.6571582 0.06083008 0.06083008
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI -0.562503 0.000000 0.383141 -0.062137 -0.831335
ES 0.562503 0.000000 -0.383141 0.062137 -0.496721
Sum Q=0.000000 Emad=0.069905(-0.431036) Vmtz=-0.664028
SV: 1 2.159D-01 0.8000 3.015E-01 -1153.58509514 0.000000 L
it 1 of 7 ehf= 0.000000 ehk= -1153.585095
rms dq= 0.215878 tol= 0.000100 more=T
i ehk=-1153.5850951
cpudel ... Time this iter: time(s): 0.128 total: 0.750s
Makidx: hamiltonian dimensions Low, Int, High, Negl: 36 0 0 0
kappa Low Int High L+I L+I+H Neglected
- 36 0 0 36 36 0
--- BNDASA : band pass (KKR-qout) ---
subzi : nonmetal
SECMAT : Combined Correction switched off
SECMAT: kpt 1 of 10, k= 0.12500 0.12500 0.12500
-0.8583 -0.1161 -0.0185 -0.0185 0.1864 0.2155 0.2155 0.4029 0.5968
0.5968 0.7077 0.8179 0.9928 0.9928 1.3710 1.5548 1.5548 1.5644
2.0897 2.0897 2.1756 2.2116 2.2116 2.9239 3.0352 3.0352 3.2596
3.2596 3.5459 3.5775 3.5775 4.1184 4.1184 4.7129 4.8457 4.8457
nev, nevmx, ldim= 4 4 36 ev(nev) = -0.01854 efmax = 2
SECMAT: kpt 2 of 10, k= -0.12500 0.37500 0.37500
-0.7797 -0.3386 -0.1713 -0.0515 0.2083 0.2695 0.2843 0.4942 0.4992
SECMAT: kpt 3 of 10, k= -0.37500 0.62500 0.62500
-0.6904 -0.4974 -0.1663 -0.1098 0.1589 0.2609 0.3077 0.5549 0.6724
SECMAT: kpt 4 of 10, k= -0.62500 0.87500 0.87500
-0.8180 -0.2345 -0.0949 -0.0895 0.1471 0.2862 0.3355 0.3602 0.6169
SECMAT: kpt 5 of 10, k= 0.12500 0.12500 0.62500
-0.7394 -0.3565 -0.1972 -0.1579 0.0795 0.2018 0.4567 0.4788 0.8315
SECMAT: kpt 6 of 10, k= -0.12500 0.37500 0.87500
-0.6132 -0.5010 -0.3054 -0.2189 0.1628 0.3043 0.4091 0.5690 0.6314
SECMAT: kpt 7 of 10, k= -0.37500 0.62500 1.12500
-0.7069 -0.4255 -0.2472 -0.1397 0.2044 0.2646 0.3785 0.4480 0.7084
SECMAT: kpt 8 of 10, k= 0.12500 0.12500 1.12500
-0.6278 -0.4928 -0.2548 -0.1909 0.0390 0.1262 0.6273 0.6313 0.7869
SECMAT: kpt 9 of 10, k= 0.37500 0.37500 0.37500
-0.7459 -0.4383 -0.0749 -0.0749 0.1265 0.2545 0.2545 0.5887 0.6726
SECMAT: kpt 10 of 10, k= 0.12500 0.62500 0.62500
-0.6532 -0.4843 -0.2992 -0.1333 0.1233 0.3993 0.4173 0.5311 0.6088
BZWTS : --- Non-metal sampling ---
Fermi energy: -0.018543; 8 electrons; Sum occ. bands: -2.948759
VBmax = -0.018543 CBmin = 0.038996 gap = 0.057539 Ry = 0.78253 eV
Saved Fermi level to weights file ... ef = -0.018543
Sum Q=0.000000 Emad=0.155955(-0.961623) Vmtz=-0.664028
LM: ehf=-1153.6346575 ehk=-1153.6129303 sumev=-2.9487595 delsev=-0.3726709
CLASS L Q0 Q1 Q2 EB POLD PNU
1 0 1.170054 -0.066142 0.038573
1.170054 0.000000 0.034834 -0.056529 3.847581 3.830095
1 1 1.814474 -0.059721 0.048435
1.814474 0.000000 0.046469 -0.032914 3.715863 3.698926
1 2 0.175295 -0.006625 0.006216
0.175295 0.000000 0.005966 -0.037796 3.263152 3.254543
2 0 0.330302 0.037504 0.020676
0.330302 0.000000 0.016417 0.113545 1.388819 1.450646
2 1 0.368228 -0.029470 0.019483
0.368228 0.000000 0.017124 -0.080031 2.277618 2.259306
2 2 0.141648 -0.090427 0.063078
0.141648 0.000000 0.005350 -0.638392 3.216746 3.156384
mixing: mode=A beta=.8
PQMIX: read 1 iter from file mixm. RMS DQ=5.95e-2 last it=2.16e-1
AMIX: nmix=1 mmix=8 nelts=24 beta=0.8 tm=10 rmsdel=5.95e-2
tj:-0.23991
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=-0.837936 a=0.025 nr=345
l pl q0 q1 q2 id dl
0 3.8302365 1.1715145 0.0000000 0.0347558 0 -1.6937781
1 3.6990624 1.8153742 0.0000000 0.0463788 0 -0.7220516
2 3.2546126 0.1751748 0.0000000 0.0059597 0 0.9714299
iter qint drho vh0 rho0 vsum beta
1 13.162064 2.921E+00 98.6490 0.1747E+04 -83.9366 0.30
8 13.162064 1.265E-06 98.7101 0.1747E+04 -83.6274 1.00
sum q=10.00 sum ec= -318.58311 sum tc= 564.01676 rho(rmax) 0.00002
sumev= -1.079402 sumec = -318.583112 vnucl = 98.710106
rhovh= -843.020359 zvnucl= -1381.941488 utot = -1112.480924
rhomu= -51.737739 rhoeps= -39.178984 dsumec= 0.000000
ekin= 575.095584 tcore = 564.016764 etot = -576.564324
v_rmax= -0.760045 etot= -576.564324
thrpv= 0.309649 by l: 0.396851 0.127162 -0.214364
PPAR: SI nl=3 nsp=1 ves= -0.09256323
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.65182820 -0.84550295 0.15825256 3.3777134 0.40358604 0.40358604
1 -0.30644162 0.10324313 0.13153495 4.2237907 0.09647863 0.09647863
2 -0.29776260 1.50495121 0.13979945 6.2321726 0.05165035 0.05165035
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0.837936 a=0.025 nr=101
l pl q0 q1 q2 id dl
0 1.4501473 0.3293346 0.0000000 0.0163716 0 0.1579100
1 2.2594536 0.3672356 0.0000000 0.0170792 0 0.9422978
2 3.1568707 0.1413662 0.0000000 0.0053397 0 1.8621255
iter qint drho vh0 rho0 vsum beta
1 0.837936 1.244E-01 0.2077 0.3834E-02 6.9613 0.30
4 0.837936 1.519E-05 0.2050 0.3678E-02 6.9155 1.00
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= -0.392846 sumec = 0.000000 vnucl = 0.205029
rhovh= 0.069095 zvnucl= 0.000000 utot = 0.034548
rhomu= -0.475692 rhoeps= -0.366862 dsumec= 0.000000
ekin= 0.013751 tcore = 0.000000 etot = -0.318563
v_rmax= -0.633614 etot= -0.318563
thrpv= 0.013452 by l: -0.014143 0.019454 0.008140
PPAR: ES nl=3 nsp=1 ves= 0.09256323
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.43629506 0.06895925 0.17917164 4.0973252 0.42280506 0.42280506
1 -0.35857569 1.29245057 0.19899941 7.6309380 0.11726258 0.11726258
2 -0.28235144 3.12755066 0.22811383 12.3677123 0.06406232 0.06406232
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI -0.837936 0.000000 0.570748 -0.092563 -0.852609
ES 0.837936 0.000000 -0.570748 0.092563 -0.541051
Sum Q=0.000000 Emad=0.155124(-0.956501) Vmtz=-0.696830
SV: 2 5.947D-02 0.8000 1.095E-01 -1153.61293031 0.000000 A -0.240
it 2 of 7 ehf= -1153.634658 ehk= -1153.612930
From last iter ehf= 0.000000 ehk= -1153.585095
diffe(q)=********** (0.059467) tol= 0.000000 (0.000100) more=T
i ehf=-1153.6346575 ehk=-1153.6129303
cpudel ... Time this iter: time(s): 0.128 total: 0.878s
Makidx: hamiltonian dimensions Low, Int, High, Negl: 36 0 0 0
kappa Low Int High L+I L+I+H Neglected
- 36 0 0 36 36 0
--- BNDASA : band pass (KKR-qout) ---
subzi : nonmetal
SECMAT : Combined Correction switched off
SECMAT: kpt 1 of 10, k= 0.12500 0.12500 0.12500
-0.9106 -0.1747 -0.0786 -0.0786 0.1341 0.1653 0.1653 0.3279 0.5591
0.5591 0.6871 0.7959 0.9553 0.9553 1.3553 1.5243 1.5243 1.5382
2.0151 2.0151 2.1062 2.1332 2.1332 2.8968 3.0043 3.0043 3.2610
3.2610 3.5297 3.5701 3.5701 4.2478 4.2478 4.7887 4.9332 4.9332
nev, nevmx, ldim= 4 4 36 ev(nev) = -0.07859 efmax = 2
SECMAT: kpt 2 of 10, k= -0.12500 0.37500 0.37500
-0.8338 -0.3946 -0.2232 -0.1116 0.1550 0.2218 0.2379 0.4478 0.4647
SECMAT: kpt 3 of 10, k= -0.37500 0.62500 0.62500
-0.7485 -0.5473 -0.2207 -0.1667 0.1136 0.2144 0.2628 0.5120 0.6394
SECMAT: kpt 4 of 10, k= -0.62500 0.87500 0.87500
-0.8711 -0.2935 -0.1508 -0.1467 0.1031 0.2287 0.2816 0.3235 0.5521
SECMAT: kpt 5 of 10, k= 0.12500 0.12500 0.62500
-0.7941 -0.4182 -0.2474 -0.2119 0.0425 0.1685 0.3996 0.4244 0.7650
SECMAT: kpt 6 of 10, k= -0.12500 0.37500 0.87500
-0.6725 -0.5607 -0.3483 -0.2670 0.1249 0.2653 0.3574 0.5185 0.5761
SECMAT: kpt 7 of 10, k= -0.37500 0.62500 1.12500
-0.7631 -0.4823 -0.2957 -0.1932 0.1622 0.2197 0.3345 0.3958 0.6624
SECMAT: kpt 8 of 10, k= 0.12500 0.12500 1.12500
-0.6853 -0.5534 -0.3012 -0.2442 0.0076 0.0907 0.5708 0.5761 0.7322
SECMAT: kpt 9 of 10, k= 0.37500 0.37500 0.37500
-0.8014 -0.4895 -0.1338 -0.1338 0.0734 0.2105 0.2105 0.5657 0.6315
SECMAT: kpt 10 of 10, k= 0.12500 0.62500 0.62500
-0.7119 -0.5398 -0.3444 -0.1890 0.0872 0.3533 0.3685 0.4795 0.5554
BZWTS : --- Non-metal sampling ---
Fermi energy: -0.078589; 8 electrons; Sum occ. bands: -3.384104
VBmax = -0.078589 CBmin = 0.007627 gap = 0.086216 Ry = 1.17254 eV
Saved Fermi level to weights file ... ef = -0.078589
Sum Q=0.000000 Emad=0.133827(-0.825179) Vmtz=-0.696830
LM: ehf=-1153.6200009 ehk=-1153.6187713 sumev=-3.3841039 delsev=-0.0093505
CLASS L Q0 Q1 Q2 EB POLD PNU
1 0 1.195872 0.015498 0.034503
1.195872 0.000000 0.034302 0.012960 3.830236 3.834507
1 1 1.850082 0.022829 0.046272
1.850082 0.000000 0.045990 0.012340 3.699062 3.705607
1 2 0.175753 -0.001109 0.006099
0.175753 0.000000 0.006092 -0.006312 3.254613 3.253217
2 0 0.298406 -0.014631 0.016010
0.298406 0.000000 0.015292 -0.049032 1.450147 1.422435
2 1 0.342675 -0.016650 0.017172
0.342675 0.000000 0.016363 -0.048588 2.259454 2.249492
2 2 0.137211 -0.007401 0.005700
0.137211 0.000000 0.005301 -0.053937 3.156871 3.153396
mixing: mode=A beta=.8
PQMIX: read 2 iter from file mixm. RMS DQ=1.34e-2 last it=5.95e-2
AMIX: nmix=2 mmix=8 nelts=24 beta=0.8 tm=10 rmsdel=1.34e-2
tj: 0.26789 -0.03887
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=-0.797578 a=0.025 nr=345
l pl q0 q1 q2 id dl
0 3.8330951 1.1888658 0.0000000 0.0343518 0 -1.7290604
1 3.7033170 1.8382157 0.0000000 0.0459954 0 -0.7425859
2 3.2538625 0.1753404 0.0000000 0.0060314 0 0.9760210
iter qint drho vh0 rho0 vsum beta
1 13.202422 4.362E-01 98.7408 0.1747E+04 -83.0754 0.30
7 13.202422 1.614E-06 98.7317 0.1747E+04 -83.1213 1.00
sum q=10.00 sum ec= -318.40203 sum tc= 563.96351 rho(rmax) 0.00002
sumev= -1.053096 sumec = -318.402031 vnucl = 98.731671
rhovh= -842.902569 zvnucl= -1382.243397 utot = -1112.572983
rhomu= -51.790137 rhoeps= -39.219085 dsumec= 0.000000
ekin= 575.237579 tcore = 563.963508 etot = -576.554489
v_rmax= -0.761563 etot= -576.554489
thrpv= 0.438548 by l: 0.452765 0.198605 -0.212822
PPAR: SI nl=3 nsp=1 ves= -0.08810502
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.63273296 -0.83566213 0.15879536 3.3732338 0.40329725 0.40329725
1 -0.28913996 0.11326570 0.13172329 4.2202466 0.09636503 0.09636503
2 -0.29376430 1.51659617 0.14028310 6.2572133 0.05173532 0.05173532
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0.797578 a=0.025 nr=101
l pl q0 q1 q2 id dl
0 1.4322596 0.3087172 0.0000000 0.0156333 0 0.2160847
1 2.2535446 0.3505064 0.0000000 0.0165652 0 0.9779727
2 3.1555037 0.1383545 0.0000000 0.0052988 0 1.8814663
iter qint drho vh0 rho0 vsum beta
1 0.797578 1.091E-02 0.1916 0.3319E-02 6.5162 0.30
4 0.797578 1.122E-06 0.1919 0.3333E-02 6.5202 1.00
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= -0.392917 sumec = 0.000000 vnucl = 0.191871
rhovh= 0.061609 zvnucl= 0.000000 utot = 0.030805
rhomu= -0.446871 rhoeps= -0.344664 dsumec= 0.000000
ekin= -0.007655 tcore = 0.000000 etot = -0.321515
v_rmax= -0.627143 etot= -0.321515
thrpv= -0.039359 by l: -0.035628 -0.004879 0.001148
PPAR: ES nl=3 nsp=1 ves= 0.08810502
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.46904499 0.06825768 0.17993410 4.1589456 0.42372922 0.42372922
1 -0.38763086 1.29462890 0.19979015 7.6928647 0.11753056 0.11753056
2 -0.30340064 3.13078195 0.22862825 12.4155388 0.06414658 0.06414658
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI -0.797578 0.000000 0.543258 -0.088105 -0.849668
ES 0.797578 0.000000 -0.543258 0.088105 -0.539038
Sum Q=0.000000 Emad=0.140541(-0.866582) Vmtz=-0.694353
SV: 3 1.342D-02 0.8000 1.568E-02 -1153.61877134 0.000000 A 0.268 -0.0389
it 3 of 7 ehf= -1153.620001 ehk= -1153.618771
From last iter ehf= -1153.634658 ehk= -1153.612930
diffe(q)= 0.014657 (0.013416) tol= 0.000000 (0.000100) more=T
i ehf=-1153.6200009 ehk=-1153.6187713
cpudel ... Time this iter: time(s): 0.126 total: 1.00s
Makidx: hamiltonian dimensions Low, Int, High, Negl: 36 0 0 0
kappa Low Int High L+I L+I+H Neglected
- 36 0 0 36 36 0
--- BNDASA : band pass (KKR-qout) ---
subzi : nonmetal
SECMAT : Combined Correction switched off
SECMAT: kpt 1 of 10, k= 0.12500 0.12500 0.12500
-0.9034 -0.1664 -0.0701 -0.0701 0.1413 0.1721 0.1721 0.3387 0.5641
0.5641 0.6901 0.7989 0.9606 0.9606 1.3600 1.5291 1.5291 1.5427
2.0268 2.0268 2.1170 2.1461 2.1461 2.9059 3.0143 3.0143 3.2673
3.2673 3.5355 3.5757 3.5757 4.2499 4.2499 4.7940 4.9382 4.9382
nev, nevmx, ldim= 4 4 36 ev(nev) = -0.07006 efmax = 2
SECMAT: kpt 2 of 10, k= -0.12500 0.37500 0.37500
-0.8263 -0.3867 -0.2160 -0.1031 0.1624 0.2282 0.2443 0.4544 0.4692
SECMAT: kpt 3 of 10, k= -0.37500 0.62500 0.62500
-0.7404 -0.5403 -0.2132 -0.1588 0.1199 0.2206 0.2688 0.5180 0.6441
SECMAT: kpt 4 of 10, k= -0.62500 0.87500 0.87500
-0.8637 -0.2851 -0.1430 -0.1387 0.1090 0.2367 0.2891 0.3286 0.5611
SECMAT: kpt 5 of 10, k= 0.12500 0.12500 0.62500
-0.7865 -0.4095 -0.2405 -0.2044 0.0473 0.1728 0.4076 0.4320 0.7747
SECMAT: kpt 6 of 10, k= -0.12500 0.37500 0.87500
-0.6642 -0.5523 -0.3425 -0.2603 0.1299 0.2706 0.3645 0.5256 0.5839
SECMAT: kpt 7 of 10, k= -0.37500 0.62500 1.12500
-0.7553 -0.4743 -0.2891 -0.1857 0.1680 0.2259 0.3404 0.4031 0.6689
SECMAT: kpt 8 of 10, k= 0.12500 0.12500 1.12500
-0.6772 -0.5448 -0.2948 -0.2368 0.0116 0.0953 0.5788 0.5839 0.7400
SECMAT: kpt 9 of 10, k= 0.37500 0.37500 0.37500
-0.7937 -0.4824 -0.1255 -0.1255 0.0808 0.2164 0.2164 0.5692 0.6370
SECMAT: kpt 10 of 10, k= 0.12500 0.62500 0.62500
-0.7037 -0.5320 -0.3382 -0.1812 0.0919 0.3598 0.3752 0.4866 0.5629
BZWTS : --- Non-metal sampling ---
Fermi energy: -0.070063; 8 electrons; Sum occ. bands: -3.323451
VBmax = -0.070063 CBmin = 0.011605 gap = 0.081668 Ry = 1.11068 eV
Saved Fermi level to weights file ... ef = -0.070063
Sum Q=0.000000 Emad=0.137167(-0.845776) Vmtz=-0.694353
LM: ehf=-1153.6191355 ehk=-1153.6191034 sumev=-3.3234514 delsev=-0.0076692
CLASS L Q0 Q1 Q2 EB POLD PNU
1 0 1.191865 0.002473 0.034397
1.191865 0.000000 0.034391 0.002075 3.833095 3.833772
1 1 1.844627 0.004028 0.046077
1.844627 0.000000 0.046068 0.002184 3.703317 3.704467
1 2 0.175562 -0.000400 0.006070
0.175562 0.000000 0.006070 -0.002279 3.253862 3.253360
2 0 0.303236 -0.002855 0.015492
0.303236 0.000000 0.015465 -0.009417 1.432260 1.427016
2 1 0.346763 -0.004028 0.016536
0.346763 0.000000 0.016489 -0.011615 2.253545 2.251199
2 2 0.137946 -0.003382 0.005394
0.137946 0.000000 0.005311 -0.024515 3.155504 3.153933
mixing: mode=A beta=.8
PQMIX: read 3 iter from file mixm. RMS DQ=2.34e-3 last it=1.34e-2
AMIX: nmix=2 mmix=8 nelts=24 beta=0.8 tm=10 rmsdel=2.34e-3
tj:-0.29126 -0.01708
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=-0.78986 a=0.025 nr=345
l pl q0 q1 q2 id dl
0 3.8336329 1.1910863 0.0000000 0.0344062 0 -1.7358220
1 3.7042524 1.8435168 0.0000000 0.0460805 0 -0.7471551
2 3.2534023 0.1755372 0.0000000 0.0060651 0 0.9788483
iter qint drho vh0 rho0 vsum beta
1 13.210140 8.382E-02 98.7375 0.1747E+04 -83.0168 0.30
6 13.210140 4.825E-05 98.7357 0.1747E+04 -83.0256 1.00
sum q=10.00 sum ec= -318.36772 sum tc= 563.95324 rho(rmax) 0.00002
sumev= -1.047415 sumec = -318.367717 vnucl = 98.735713
rhovh= -842.879558 zvnucl= -1382.299979 utot = -1112.589769
rhomu= -51.800153 rhoeps= -39.226751 dsumec= 0.000000
ekin= 575.264579 tcore = 563.953239 etot = -576.551941
v_rmax= -0.761880 etot= -576.551941
thrpv= 0.463857 by l: 0.463233 0.213922 -0.213298
PPAR: SI nl=3 nsp=1 ves= -0.08725241
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.62909999 -0.83379677 0.15889987 3.3723776 0.40324184 0.40324184
1 -0.28559936 0.11516126 0.13175506 4.2191570 0.09633773 0.09633773
2 -0.29445787 1.51916920 0.14043158 6.2655096 0.05176698 0.05176698
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0.78986 a=0.025 nr=101
l pl q0 q1 q2 id dl
0 1.4279159 0.3042229 0.0000000 0.0154994 0 0.2304113
1 2.2515287 0.3475557 0.0000000 0.0165128 0 0.9904406
2 3.1540495 0.1380811 0.0000000 0.0053120 0 1.9023868
iter qint drho vh0 rho0 vsum beta
1 0.789860 1.320E-03 0.1890 0.3254E-02 6.4367 0.30
3 0.789860 3.685E-05 0.1890 0.3256E-02 6.4372 1.00
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= -0.397391 sumec = 0.000000 vnucl = 0.189022
rhovh= 0.060107 zvnucl= 0.000000 utot = 0.030053
rhomu= -0.441496 rhoeps= -0.340524 dsumec= 0.000000
ekin= -0.016002 tcore = 0.000000 etot = -0.326472
v_rmax= -0.626326 etot= -0.326472
thrpv= -0.057950 by l: -0.040187 -0.012254 -0.005509
PPAR: ES nl=3 nsp=1 ves= 0.08725241
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.47714894 0.06825504 0.18016355 4.1752400 0.42396301 0.42396301
1 -0.39781963 1.29572539 0.20011134 7.7165207 0.11762883 0.11762883
2 -0.32625550 3.13571417 0.22930998 12.4754636 0.06424626 0.06424626
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI -0.789860 0.000000 0.538001 -0.087252 -0.849133
ES 0.789860 0.000000 -0.538001 0.087252 -0.539073
Sum Q=0.000000 Emad=0.137834(-0.849891) Vmtz=-0.694103
SV: 4 2.344D-03 0.8000 3.151E-03 -1153.61910342 0.000000 A -0.291 -0.0171
it 4 of 7 ehf= -1153.619135 ehk= -1153.619103
From last iter ehf= -1153.620001 ehk= -1153.618771
diffe(q)= 0.000865 (0.002344) tol= 0.000000 (0.000100) more=T
i ehf=-1153.6191355 ehk=-1153.6191034
cpudel ... Time this iter: time(s): 0.124 total: 1.13s
Makidx: hamiltonian dimensions Low, Int, High, Negl: 36 0 0 0
kappa Low Int High L+I L+I+H Neglected
- 36 0 0 36 36 0
--- BNDASA : band pass (KKR-qout) ---
subzi : nonmetal
SECMAT : Combined Correction switched off
SECMAT: kpt 1 of 10, k= 0.12500 0.12500 0.12500
-0.9021 -0.1649 -0.0685 -0.0685 0.1427 0.1733 0.1733 0.3407 0.5650
0.5650 0.6908 0.7995 0.9617 0.9617 1.3613 1.5302 1.5302 1.5438
2.0292 2.0292 2.1192 2.1488 2.1488 2.9084 3.0170 3.0170 3.2699
3.2699 3.5374 3.5777 3.5777 4.2542 4.2542 4.7977 4.9421 4.9421
nev, nevmx, ldim= 4 4 36 ev(nev) = -0.06846 efmax = 2
SECMAT: kpt 2 of 10, k= -0.12500 0.37500 0.37500
-0.8249 -0.3852 -0.2147 -0.1015 0.1638 0.2294 0.2455 0.4557 0.4700
SECMAT: kpt 3 of 10, k= -0.37500 0.62500 0.62500
-0.7389 -0.5390 -0.2118 -0.1573 0.1211 0.2218 0.2700 0.5191 0.6450
SECMAT: kpt 4 of 10, k= -0.62500 0.87500 0.87500
-0.8623 -0.2836 -0.1415 -0.1372 0.1101 0.2382 0.2905 0.3295 0.5628
SECMAT: kpt 5 of 10, k= 0.12500 0.12500 0.62500
-0.7851 -0.4079 -0.2392 -0.2030 0.0482 0.1736 0.4092 0.4334 0.7765
SECMAT: kpt 6 of 10, k= -0.12500 0.37500 0.87500
-0.6627 -0.5507 -0.3415 -0.2591 0.1309 0.2716 0.3659 0.5270 0.5853
SECMAT: kpt 7 of 10, k= -0.37500 0.62500 1.12500
-0.7538 -0.4728 -0.2879 -0.1843 0.1690 0.2270 0.3416 0.4044 0.6701
SECMAT: kpt 8 of 10, k= 0.12500 0.12500 1.12500
-0.6757 -0.5432 -0.2937 -0.2354 0.0124 0.0961 0.5803 0.5854 0.7415
SECMAT: kpt 9 of 10, k= 0.37500 0.37500 0.37500
-0.7922 -0.4811 -0.1240 -0.1240 0.0822 0.2175 0.2175 0.5700 0.6381
SECMAT: kpt 10 of 10, k= 0.12500 0.62500 0.62500
-0.7022 -0.5305 -0.3371 -0.1797 0.0928 0.3610 0.3764 0.4880 0.5644
BZWTS : --- Non-metal sampling ---
Fermi energy: -0.068458; 8 electrons; Sum occ. bands: -3.312088
VBmax = -0.068458 CBmin = 0.012354 gap = 0.080812 Ry = 1.09904 eV
Saved Fermi level to weights file ... ef = -0.068458
Sum Q=0.000000 Emad=0.137812(-0.849755) Vmtz=-0.694103
LM: ehf=-1153.6191160 ehk=-1153.6191160 sumev=-3.3120882 delsev=-0.0001247
CLASS L Q0 Q1 Q2 EB POLD PNU
1 0 1.191095 -0.000022 0.034409
1.191095 0.000000 0.034409 -0.000019 3.833633 3.833627
1 1 1.843587 -0.000035 0.046084
1.843587 0.000000 0.046084 -0.000019 3.704252 3.704242
1 2 0.175522 -0.000014 0.006065
0.175522 0.000000 0.006065 -0.000078 3.253402 3.253384
2 0 0.304150 -0.000011 0.015497
0.304150 0.000000 0.015497 -0.000035 1.427916 1.427896
2 1 0.347557 0.000021 0.016514
0.347557 0.000000 0.016514 0.000059 2.251529 2.251539
2 2 0.138090 -0.000012 0.005313
0.138090 0.000000 0.005313 -0.000086 3.154049 3.154042
mixing: mode=A beta=.8
PQMIX: read 4 iter from file mixm. RMS DQ=2.21e-5 last it=2.34e-3
AMIX: nmix=2 mmix=8 nelts=24 beta=0.8 tm=10 rmsdel=2.21e-5
tj:-0.01208 0.00086
GETZV: 8 valence electrons
ATOM=SI Z=14 Qc=10 R=2.526526 Qv=-0.789809 a=0.025 nr=345
l pl q0 q1 q2 id dl
0 3.8336280 1.1910909 0.0000000 0.0344084 0 -1.7357600
1 3.7042444 1.8435753 0.0000000 0.0460833 0 -0.7471157
2 3.2533872 0.1755248 0.0000000 0.0060652 0 0.9789410
iter qint drho vh0 rho0 vsum beta
1 13.210191 3.175E-04 98.7357 0.1747E+04 -83.0252 0.30
4 13.210191 1.237E-05 98.7357 0.1747E+04 -83.0252 1.00
sum q=10.00 sum ec= -318.36761 sum tc= 563.95321 rho(rmax) 0.00002
sumev= -1.047478 sumec = -318.367613 vnucl = 98.735724
rhovh= -842.879466 zvnucl= -1382.300137 utot = -1112.589801
rhomu= -51.800211 rhoeps= -39.226795 dsumec= 0.000000
ekin= 575.264585 tcore = 563.953213 etot = -576.552011
v_rmax= -0.761888 etot= -576.552011
thrpv= 0.463766 by l: 0.463190 0.213882 -0.213306
PPAR: SI nl=3 nsp=1 ves= -0.08724680
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.62910646 -0.83378853 0.15890004 3.3724033 0.40324252 0.40324252
1 -0.28560728 0.11517007 0.13175569 4.2191913 0.09633812 0.09633812
2 -0.29452122 1.51919557 0.14043464 6.2656938 0.05176777 0.05176777
ATOM=ES Z=0 Qc=0 R=2.526526 Qv=0.789809 a=0.025 nr=101
l pl q0 q1 q2 id dl
0 1.4278981 0.3041629 0.0000000 0.0154978 0 0.2304702
1 2.2515357 0.3475570 0.0000000 0.0165141 0 0.9903974
2 3.1540413 0.1380891 0.0000000 0.0053126 0 1.9025056
iter qint drho vh0 rho0 vsum beta
1 0.789809 6.246E-06 0.1890 0.3255E-02 6.4367 0.30
sum q= 0.00 sum ec= 0.00000 sum tc= 0.00000 rho(rmax) 0.00000
sumev= -0.397374 sumec = 0.000000 vnucl = 0.189002
rhovh= 0.060097 zvnucl= 0.000000 utot = 0.030048
rhomu= -0.441461 rhoeps= -0.340496 dsumec= 0.000000
ekin= -0.016010 tcore = 0.000000 etot = -0.326458
v_rmax= -0.626320 etot= -0.326458
thrpv= -0.057978 by l: -0.040201 -0.012229 -0.005547
PPAR: ES nl=3 nsp=1 ves= 0.08724680
l e_nu C +/-del 1/sqrt(p) gam alp
0 -0.47718314 0.06825421 0.18016449 4.1753081 0.42396398 0.42396398
1 -0.39778661 1.29571796 0.20011004 7.7164304 0.11762847 0.11762847
2 -0.32638590 3.13574172 0.22931384 12.4758043 0.06424683 0.06424683
Class Qtot Qbak Vmad Vh(Rmax) V(Rmax)
SI -0.789809 0.000000 0.537967 -0.087247 -0.849134
ES 0.789809 0.000000 -0.537967 0.087247 -0.539073
Sum Q=0.000000 Emad=0.137817(-0.849782) Vmtz=-0.694104
SV: 5 2.206D-05 0.8000 3.408E-05 -1153.61911604 0.000000 A -0.0121 8.59e-4
it 5 of 7 ehf= -1153.619116 ehk= -1153.619116
From last iter ehf= -1153.619135 ehk= -1153.619103
diffe(q)= 0.000019 (0.000022) tol= 0.000000 (0.000100) more=F
c ehf=-1153.619116 ehk=-1153.619116
cpudel ... Time this iter: time(s): 0.110 total: 1.24s
Jolly good show ! You converged to rms DQ= 0.000034
Exit 0 LM
CPU time: 1.238s Wed Feb 11 13:45:55 2009 on waldo.eas.asu.edu
wkinfo: used 111 K workspace of 80000 K in 2 K calls
Table of Contents
Preliminaries
This tutorial will require use of both the lm repository (located here) and the post-compile build directory of the repository. For the purpose of demonstration, lm will refer to the location of the downloaded repository and lmbuild will refer to the location of the directory the repository was compiled (built) in to. In practice, these directories can be named differently. The tutorial will assume a file structure such as
~/lmto/lm/
~/lmto/lmbuild/
All instances of commands assume the starting position, in the example above, is (this can be checked with the pwd command)
~/lmto/
All instances of si in the command lines can be replaced with ctrl.si, depending on what your input file has been named.
Tutorial
The aim of this section of the tutorial is to give an outline of the steps involved in using the lm program for those who may be more familiar with it. Further documentation and tutorials can be found for any topic that is not detailed in enough depth here.
1. Building the Input File
Shown below is a basic input file that can be used for this tutorial. First, navigate to a test directory testdir.
mkdir testdir ; cd testdir
Once you have entered the testdir directory, create a new file named ctrl.si with your preferred text editor. In this file, paste the following text, this file is now your input file.
VERS LM:7 ASA:7
HEADER Si in diamond lattice with empty spheres.
SYMGRP i*r3(1,1,-1)::(1/4,1/4,1/4) r4x::(1/4,1/4,1/4)
IO SHOW=F HELP=F VERBOS=31,35 WKP=F
HEADER [ The contents of HEADER reside within the category delimiters,
] so this line isn't part of it.
STR RMAX=3.6
STR RMAX[3.6]
OPTIONS NSPIN=1 ASA[ADNF=T TWOC=F CCOR=T]
% var a0=.5292 nk=3+1
BZ NKABC={nk} {nk} {nk} METAL=F DOSWT=T SAVDOS=F
BZJOB=0
BZ NKABC=4 4 4 METAL=F DOSWT=T SAVDOS=F
BZJOB=0
STRUC NBAS=4 NCLASS=2 NL=3
ALAT=5.431/{a0} PLAT= 0 .5 .5 .5 0 .5 .5 .5 0
SITE ATOM=SI POS= 0 0 0
ATOM=SI POS= .25 .25 .25
ATOM=ES POS= .5 .5 .5
ATOM=ES POS= .75 .75 .75
SPEC ATOM=SI R/W=1 Z=14
ITER MIX=B2,wc=3,b0 CONVC=1D-5 NIT=10
START
BEGMOM=T (=T to begin with moments, =F to begin with band-structure)
CNTROL=T (=T to use following to override disk; =F to ignore following)
ATOM=SI P=3.5 3.5 3.5 Q=1 0 0 2 0 0 0 0 0
ATOM=ES P=1.5 2.5 3.5 Q=.5 0 0 .5 0 0 0 0 0
2. Running Band Calculations
The band calculation can be done with the lm package, located in your build directory. To invoke lm and to pipe the output to a file, use the command
../lmbuild/lm si > si.out
This will run the lm package using the input file, si, created above. The output will be displayed on screen as well as being saved to the si.out file.
Note: The output file can be named differently, and its extension does not matter. Further, it is not neccessary to save the output to a file at all if you do not wish to, simply ommit:
> si.out
3. Generating Energy Bands and Densities-of-States
Plotting energy bands require the use of a symmetry-line file. Rather than create one, it can be found in the lm repository, copy the misc/syml.fcc file, located in the startup directory of the lm repository, and save it as syml.si
cp ../lm/misc/syml.fcc syml.si41 .5 .5 .5 0 0 0 L to Gamma (Lambda) ... 0 0 0 0 0 0 0With this symmetry-line file, lm can be used to generate ASA bands:
../lmbuild/lm si --band:fn=symlThe bands are generated and saved in the file bands.si located in the current directory
The bands can be plotted with various plotting packages.
If you have the plbnds program installed from the FPLOT package, you can plot the bands by invoking one of the following
echo -15 15 5 10 | ~/path/to/plbnds -scl=13.6 -ef=0 siwhich creates directly a postscript file ps.si, or better:
echo -15 15 5 10 | ~/path/to/plbnds -fplot -scl=13.6 -ef=0 siwhich creates an fplot command, in file plot.plnds. Use fplot to create a postscript file:
~/path/to/fplot -f plot.plbndswhich creates a postscript file ps.dat.
The energy bands generator has an optional feature that enables you to highlight a particular orbital character in the energy bands. See the ‘Using FPLOT’ tutorial.
Generating the total density-of-states (DOS) requires that the switch BZ SAVDOS=T be set in the input file. The input file does not need to be edited for this however, as variables can be edited with command-line arguments. In order to avoid the program changing the potential, interactive mode is also used.
First, navigate to the test directory
cd ~/lmto/testdirNext, use the lm package to generate the DOS
../lmbuild/lm si -vnk=16 -vmet=1 --iactiv --pr30During the process, lines beginning with QUERY: will appear. Press return to each query until
QUERY: beta (def=0.8)?Appears. Type q and the program will stop.
A DOS can also be generated using files generated as a byproduct of a band pass via the lmdos package. Still in the lmbuild directory, execute:
../lmbuild/lmdos si -vnk=16 -vmet=1 --iactiv --pr30During execution, a prompt will appear:
Enter npts (def=501), emin and emax (def=-1,0):enter:
1001 -1 .3 RETURNor do the whole thing in one go:
echo 1001 -1 .3 / | ../lmbuild/lmdos si -vnk=16 -vmet=1 --iactiv --pr30The FPLOT package can be used with the pldos package to create pictures of DOS from this file.
For example,
echo 8 7 / | ~/path/to/pldos -fplot '-lst=1,2,3;4,5,6' dos.sicreates a file dosp.dat with two columns containing partial dos (one column combines dos 1,2,3 —the Si dos and the other combines dos 4,5,6—the Es dos), and a file plot.pldos which holds the FPLOT command that creates a postscript file for this DOS.
~/path/to/fplot -disp -pr10 -f plot.doscreates and displays postscript file ps.dat. You can see from the DOS that there is a direct gap near the Fermi level of about 0.04 Ry, which is the LDA gap for Si. Note: there is a facility to draw two DOS in a single panel, one above the ‘zero’ and one below. This is particulary convenient in spin polarized cases when you want to compare the majority and minority DOS. Example: in file dos.dat the majority DOS are in channels 1,3,5 (atom 1) and 7,9,11 (atom 2), and the minority DOS are in channels 2,4,6 (atom 1) and 8,10,12 (atom 2), invoke, e.g.
echo 8 7 / | ~/path/to/pldos -fplot '-lst=1,3,5;7,9,11' '-lst2=2,4,6;8,10,12' dos.dat
Further Reading
Guide to the input file
Programs in the ASA package explained
Using colour with fplot