[QE-users] Error in routine davcio (10): error while writing from file "./pwscf.wfc1"
ABDELHAMID AIT M\'HID
a.aitmhid at edu.umi.ac.ma
Wed Jan 20 17:01:18 CET 2021
Dear QE Users,
I am working on doped ZnO wurtzite, I am dopping with vanadium, I want to
calculate The magnetic anisotropy energy. so as to a procedure, I made an
SCF calculation than when I changed the calculation to nscf and adding:
lspinorb = .true.
noncolin = .true.
lforcet = .true.
nosym = .true.
angle1(3) = 90.0 ,
angle2(3) = 0.0 ,
the calculation starts normally but it always crashes at the 5th iteration
with the following error:
The potential is recalculated from file :
./pwscf.save/charge-density.dat
Starting wfc are 420 randomized atomic wfcs
Band Structure Calculation
Davidson diagonalization with overlap
Computing kpt #: 1
total cpu time spent up to now is 441.9 secs
Computing kpt #: 2
total cpu time spent up to now is 870.4 secs
Computing kpt #: 3
total cpu time spent up to now is 1298.5 secs
Computing kpt #: 4
total cpu time spent up to now is 1727.5 secs
Computing kpt #: 5
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine davcio (10):
error while writing from file "./pwscf.wfc1"
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 11 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
I used full relativistic USPP as it is necessary for this type of calculus
I also decrease convergence_thr but it does not solve the problem. I search
in the forums but I didn't found anything related to this error.
NB:I am using QE6.1 version suggested by other users because the 6.2 and
later versions are making bugs in this kind of calculation with
lspinorb=.true.
please if someone has some suggestion or solution for this I will be
grateful. my SCF and nscf input files are attached below:
&CONTROL
calculation = 'scf' ,
wf_collect = .true. ,
outdir = '.' ,
pseudo_dir = '.' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 12.52607761d0,
celldm(3) = 1.605457408d0,
nat = 32,
ntyp = 3,
ecutwfc = 60.0d0 ,
ecutrho = 480.0d0 ,
occupations = 'smearing' ,
degauss = 0.002000d0 ,
smearing = 'gaussian' ,
nspin = 2 ,
starting_magnetization(3) = 1,
/
&ELECTRONS
conv_thr = 1d-06 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.700d0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.99940 O.pbe-van_ak.UPF
Zn 65.40900 Zn.pbe-van.UPF
V 50.94150 V.pbe-spnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Zn 0.240182885 0.199610413 1.582244186
Zn 0.263651966 0.135298186 0.781639746
Zn 0.506801880 0.624958287 1.611528744
Zn 0.506804313 0.577619725 0.805562303
Zn -0.001518943 0.627707492 1.597486077
V -0.001514025 0.556450377 0.818700131
Zn 0.773423253 0.199606194 1.582240518
Zn 0.749960204 0.135304455 0.781642829
Zn -0.253611441 0.733627105 0.399575663
Zn -0.268442439 0.769817427 1.218967708
Zn 0.506821234 0.292747874 0.381852863
Zn 0.506802124 0.325182177 1.202284334
Zn -0.001500853 0.294031283 0.382768264
V -0.001515521 0.351598887 1.117067363
Zn 0.250603810 0.733632003 0.399576971
Zn 0.265415703 0.769818325 1.218965850
O 0.249848559 0.150725315 0.290094913
O 0.242257061 0.187216202 1.090470337
O 0.506815309 0.591008826 0.315241432
O 0.506806132 0.617412032 1.110506943
O -0.001504223 0.588083275 0.304046908
O -0.001514325 0.646841880 1.108239144
O 0.763788323 0.150727643 0.290091936
O 0.771351775 0.187217413 1.090473233
O -0.240169294 0.711269722 0.728217741
O -0.259058564 0.778479467 1.519114998
O 0.506804668 0.291853501 0.694972879
O 0.506803627 0.335223122 1.504166824
O -0.001514291 0.289945749 0.706860311
O -0.001518486 0.354729221 1.445715184
O 0.237137896 0.711276026 0.728218680
O 0.256020868 0.778477949 1.519112634
K_POINTS automatic
6 6 4 0 0 0
=====================================================
&CONTROL
calculation = 'nscf' ,
wf_collect = .true. ,
outdir = '.' ,
pseudo_dir = '.' ,
verbosity = 'high' ,
/
&SYSTEM
ibrav = 4,
celldm(1) = 12.52607761d0,
celldm(3) = 1.605457408d0,
nat = 32,
ntyp = 3,
ecutwfc = 60.0d0 ,
ecutrho = 480.0d0 ,
occupations = 'smearing' ,
degauss = 0.002000d0 ,
smearing = 'gaussian' ,
lspinorb = .true.
noncolin = .true.
lforcet = .true.
nosym = .true.
starting_magnetization(3) = 1.0,
angle1(3) = 90.0 ,
angle2(3) = 0.0 ,
/
&ELECTRONS
conv_thr = 1d-04 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.700d0 ,
diagonalization = 'david' ,
/
ATOMIC_SPECIES
O 15.99940 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF
Zn 65.40900 Zn.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF
V 50.94150 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Zn 0.240182885 0.199610413 1.582244186
Zn 0.263651966 0.135298186 0.781639746
Zn 0.506801880 0.624958287 1.611528744
Zn 0.506804313 0.577619725 0.805562303
Zn -0.001518943 0.627707492 1.597486077
V -0.001514025 0.556450377 0.818700131
Zn 0.773423253 0.199606194 1.582240518
Zn 0.749960204 0.135304455 0.781642829
Zn -0.253611441 0.733627105 0.399575663
Zn -0.268442439 0.769817427 1.218967708
Zn 0.506821234 0.292747874 0.381852863
Zn 0.506802124 0.325182177 1.202284334
Zn -0.001500853 0.294031283 0.382768264
V -0.001515521 0.351598887 1.117067363
Zn 0.250603810 0.733632003 0.399576971
Zn 0.265415703 0.769818325 1.218965850
O 0.249848559 0.150725315 0.290094913
O 0.242257061 0.187216202 1.090470337
O 0.506815309 0.591008826 0.315241432
O 0.506806132 0.617412032 1.110506943
O -0.001504223 0.588083275 0.304046908
O -0.001514325 0.646841880 1.108239144
O 0.763788323 0.150727643 0.290091936
O 0.771351775 0.187217413 1.090473233
O -0.240169294 0.711269722 0.728217741
O -0.259058564 0.778479467 1.519114998
O 0.506804668 0.291853501 0.694972879
O 0.506803627 0.335223122 1.504166824
O -0.001514291 0.289945749 0.706860311
O -0.001518486 0.354729221 1.445715184
O 0.237137896 0.711276026 0.728218680
O 0.256020868 0.778477949 1.519112634
K_POINTS automatic
6 6 4 0 0 0
thank you in advance
AIT M'HID Abdelhamid
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