Dear Users and QE Developers,
I am running relax/scf/vc-relax calculation using pw.x 6.4.1 on the
cluster "NERSC <https://www.nersc.gov/>" with parallel_studio_xe_2018* with
68 cores on a single node. The QE_6.4.1 is installed by the technical staff
of the cluster.
The error what I am getting is already reported in the mailing list [1] but
still I could not solve as I do not have any access of
Modules/qeh5_module.f90.
[1]
https://www.mail-archive.com/[email protected]/msg35505.html
The input file information is
&CONTROL
calculation='relax',
outdir='./',
prefix='pwscf',
!restart_mode='from_scratch'
pseudo_dir='../',
verbosity='low',
!disk_io='none'
max_seconds=3500
etot_conv_thr=0.000001
forc_conv_thr=0.00001
nstep=400
tstress=.true.
tprnfor=.true.
/
&SYSTEM
ibrav=6,
celldm(1)=6.0361820843d0, celldm(3)=2.5214998388d0,
nat=6,
ntyp=3,
ecutwfc=115,
! ecutrho=120,
! input_dft='lda',
occupations='smearing',
smearing='mv',
degauss=0.005d0,
/
&ELECTRONS
conv_thr=1d-010,
mixing_beta=0.7d0,
mixing_mode='local-TF',
/
&IONS
/
&CELL
/
## SYSTEM INFORMATION#######
K_POINTS {automatic}
7 7 3 0 0 0
Could someone please suggest me how to solve this trouble?
Regards
Bhamu
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