[QE-users] Problem with gipaw.x calculation

[Andres Tellez Mora]

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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