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

Purpose


This tutorial demonstrates how to set up and run band calculation in the Atomic Spheres Approximation (ASA), using the lm program. The following points are covered:

  1. Creating and using and input file fo ASA calculations.

  2. Self consistent Calculation through the lm package.

  3. Generating energy band sand DOS from self consistent results..

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

  1. 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 startup/syml.fcc file, located in the startup directory of the lm repository, and save it as syml.si

    cp ../lm/startup/syml.fcc syml.si
    

    41  .5  .5  .5  0   0   0        L to Gamma (Lambda)
    ...
    0   0   0   0   0   0   0
    

    With this symmetry-line file, lm can be used to generate ASA bands:

    ../lmbuild/lm si --band:fn=syml
    

    The 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 si
    

    which creates directly a postscript file ps.si, or better:

    echo -15 15 5 10 | ~/path/to/plbnds -fplot -scl=13.6 -ef=0 si
    

    which creates an fplot command, in file plot.plnds. Use fplot to create a postscript file:

    ~/path/to/fplot -f plot.plbnds
    

    which 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.

  2. 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/testdir
    

    Next, use the lm package to generate the DOS

    ../lmbuild/lm si -vnk=16 -vmet=1 --iactiv --pr30
    

    During 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 --pr30
    

    During execution, a prompt will appear:

    Enter npts (def=501), emin and emax (def=-1,0):
    

    enter:

    1001 -1 .3 RETURN
    

    or do the whole thing in one go:

    echo 1001 -1 .3 / | ../lmbuild/lmdos si -vnk=16 -vmet=1 --iactiv --pr30
    

    The 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.si
    

    creates 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.dos
    

    creates 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


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