[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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