[QE-users] error in pw.x

Sai vishnu vsai9409 at gmail.com
Sat Oct 17 05:47:17 CEST 2020


dear users,
  while i am running a simple scf calculation it showing this error.

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine invmat (1):
     error in DGETRF
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



please help me in fixing this. I am not understanding where the problem is,
this is my input file.

&CONTROL
    calculation = "scf"
    outdir      = "data"
    pseudo_dir  = "/scratch/19ec62r26/new/mononew/pseudo"
    verbosity   = "high"
/

&SYSTEM
    a               =  3.08297e+00
    b               =  1.17523e+01
    c               =  5.59354e+01
    cosab           =  6.12323e-17
    cosac           =  6.12323e-17
    cosbc           = -2.36567e-01
    degauss         =  1.00000e-02
    ecutrho         =  2.25000e+02
    ecutwfc         =  2.50000e+01
    nat             = 80
    ntyp            = 2
   nbnd            = 480
    occupations     = "fixed"
    smearing        = "gaussian"
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    electron_maxstep = 200
    mixing_beta      =  7.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 4  1  1  0 0 0

ATOMIC_SPECIES
O      15.99940  O.pbe-rrkjus.UPF
Ga     69.72300  Ga.pbe-n-van.UPF

ATOMIC_POSITIONS {angstrom}
O       1.541484  -8.042801  39.223177
O       1.541484  -2.166651  39.223177
Ga      0.000000  -8.091286  38.185384
Ga      0.000000  -2.215136  38.185384
Ga      1.541484  -5.064859  37.356237
Ga      1.541484   0.811291  37.356237
O       0.000000  -3.844487  37.294625
O       0.000000   2.031663  37.294625
O       0.000000  -6.490402  37.172466
O       0.000000  -0.614252  37.172466
O       1.541484  -5.284663  35.323698
O       1.541484   0.591487  35.323698
O       1.541484  -7.930578  35.201541
O       1.541484  -2.054428  35.201541
Ga      0.000000  -6.710205  35.139929
Ga      0.000000  -0.834055  35.139929
Ga      1.541484  -3.683778  34.310781
Ga      1.541484   2.192372  34.310781
O       0.000000  -3.732263  33.272989
O       0.000000   2.143887  33.272989
O       0.000000  -6.569882  33.173684
O       0.000000  -0.693732  33.173684
Ga      1.541484  -6.618368  32.135891
Ga      1.541484  -0.742218  32.135891
Ga      0.000000  -3.591940  31.306744
Ga      0.000000   2.284210  31.306744
O       1.541484  -2.371568  31.245132
O       1.541484   3.504582  31.245132
O       1.541484  -5.017483  31.122973
O       1.541484   0.858667  31.122973
O       0.000000  -3.811744  29.274205
O       0.000000   2.064406  29.274205
O       0.000000  -6.457659  29.152048
O       0.000000  -0.581509  29.152048
Ga      1.541484  -5.237287  29.090436
Ga      1.541484   0.638863  29.090436
Ga      0.000000  -2.210859  28.261288
Ga      0.000000   3.665291  28.261288
O       1.541484  -2.259344  27.223496  0 0 0
O       1.541484   3.616806  27.223496  0 0 0
O       1.541484  -5.096974  27.124236  0 0 0
O       1.541484   0.779176  27.124236  0 0 0
Ga      0.000000  -5.145460  26.086443  0 0 0
Ga      0.000000   0.730690  26.086443  0 0 0
Ga      1.541484  -2.119032  25.257296  0 0 0
Ga      1.541484   3.757118  25.257296  0 0 0
O       0.000000  -0.898660  25.195684  0 0 0
O       0.000000   4.977490  25.195684  0 0 0
O       0.000000  -3.544575  25.073525  0 0 0
O       0.000000   2.331575  25.073525  0 0 0
O       1.541484  -2.338836  23.224757  0 0 0
O       1.541484   3.537314  23.224757  0 0 0
O       1.541484  -4.984751  23.102600  0 0 0
O       1.541484   0.891399  23.102600  0 0 0
Ga      0.000000  -3.764379  23.040988  0 0 0
Ga      0.000000   2.111771  23.040988  0 0 0
Ga      1.541484  -0.737951  22.211840  0 0 0
Ga      1.541484   5.138199  22.211840  0 0 0
O       0.000000  -0.786436  21.174048  0 0 0
O       0.000000   5.089714  21.174048  0 0 0
O       0.000000  -3.624055  21.074743  0 0 0
O       0.000000   2.252095  21.074743  0 0 0
Ga      1.541484  -3.672541  20.036950  0 0 0
Ga      1.541484   2.203609  20.036950  0 0 0
Ga      0.000000  -0.646113  19.207803  0 0 0
Ga      0.000000   5.230037  19.207803  0 0 0
O       1.541484   0.574259  19.146191  0 0 0
O       1.541484   6.450409  19.146191  0 0 0
O       1.541484  -2.071656  19.024032  0 0 0
O       1.541484   3.804494  19.024032  0 0 0
O       0.000000  -0.865917  17.175265  0 0 0
O       0.000000   5.010233  17.175265  0 0 0
O       0.000000  -3.511832  17.053107  0 0 0
O       0.000000   2.364318  17.053107  0 0 0
Ga      1.541484  -2.291460  16.991495  0 0 0
Ga      1.541484   3.584690  16.991495  0 0 0
Ga      0.000000   0.734968  16.162348  0 0 0
Ga      0.000000   6.611118  16.162348  0 0 0
O       1.541484   0.686483  15.124555  0 0 0
O       1.541484   6.562633  15.124555  0 0 0
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