Dear quantum espresso users.
I am trying to calculate the 'g_tensor' of a 2d-material by using the
gipaw.x code. I am using norm conserving pseudo potentials with GIPAW
information taken from
https://sites.google.com/site/dceresoli/pseudopotentials. First I run the
'scf' spin polarized calculation and everything works perfectly, but when I
try to run gipaw.x I always get the error message:
Computing the magnetic susceptibility isolve=0 ethr= 0.1000E-13
Restarting from a previous run
forrtl: severe (67): input statement requires too much data, unit 99, file
/gpfs20/scratch/at00021/projects/2d_magnetic/MPA3/MnPS3/EPR/../tmp/MnPS3.gipaw_recover
Image PC Routine Line Source
gipaw.x 0000000000F4646B Unknown Unknown Unknown
gipaw.x 0000000000F77DEA Unknown Unknown Unknown
gipaw.x 0000000000F75530 Unknown Unknown Unknown
gipaw.x 0000000000430478 suscept_crystal_ 803
suscept_crystal.f90
gipaw.x 000000000040AC9F MAIN__ 153
gipaw_main.f90
gipaw.x 000000000040A7E2 Unknown Unknown Unknown
libc-2.17.so 00007FB0E64D5555 __libc_start_main Unknown Unknown
gipaw.x 000000000040A6E9 Unknown Unknown Unknown
The version of the quantum espresso code is v.7.1. I have recomplied it in
many ways but the error is the same, however all the gipaw.x tests finish
successfully. My input files are shown below. I have tried using
nosym=.true. which is mentioned in the QE-GIPAW manual (
https://github.com/dceresoli/qe-gipaw/blob/master/doc/user-manual.pdf) but
the outcome is the same. I would appreciate any help.
Regards,
Andres Tellez.
pw.x input file:
&control
calculation='scf'
pseudo_dir = '../pseudos/',
outdir='./tmp/',
prefix='MnPS3',
restart_mode='restart'
/
&system
ibrav = 0,
nat= 10,
ntyp= 3,
nspin = 2,
nosym = .true.,
starting_magnetization(1)=4.76,
starting_magnetization(2)=0.0,
starting_magnetization(3)=0.0,
ecutwfc = 105,
ecutrho = 350,
occupations='smearing',
smearing='marzari-vanderbilt',
degauss=0.02
/
&electrons
electron_maxstep = 200
diagonalization='david'
conv_thr = 1.0e-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Mn 54.938 Mn.pbe-rrkj-semi-gipaw-dc.UPF
P 30.974 P.pbe-tm-new-gipaw-dc.UPF
S 32.065 S.pbe-tm-gipaw-new-dc.UPF
CELL_PARAMETERS angstrom
6.0742459999999996 0.0000000000000000 0.0000000000000000
3.0371229999999998 5.2600009999999999 0.0000000000000000
0.0000000000000000 0.0000000000000000 23.2456530000000008
ATOMIC_POSITIONS crystal
Mn 0.6667260000000000 0.6665479999999999 0.4999999999999999
Mn 0.3332740000000000 0.3334520000000000 0.4999999999999999
P 0.0001260000000000 0.0000000000000000 0.4524039999999999
P 0.9998740000000003 0.9999999999999999 0.5475960000000000
S 0.0001300000000000 0.3259790000000000 0.4301639999999999
S 0.6738910000000001 0.3259790000000000 0.5698359999999999
S 0.3260420000000002 0.9999999999999999 0.5698239999999999
S 0.6739580000000002 0.0000000000000000 0.4301759999999999
S 0.9998700000000003 0.6740210000000000 0.5698359999999999
S 0.3261090000000000 0.6740210000000000 0.4301639999999999
K_POINTS AUTOMATIC
6 6 1 0 0 0
gipaw.x input file:
&inputgipaw
job = 'g_tensor',
prefix = 'MnPS3',
tmp_dir = '../tmp/'
/
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