[QE-users] Error in routine write_rhog (1): error opening file ./tmp/pwscf.save/charge-density

Dr. K. C. Bhamu kcbhamu85 at gmail.com
Tue Aug 6 17:41:34 CEST 2019


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/users@lists.quantum-espresso.org/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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20190806/47d22ef4/attachment.html>


More information about the users mailing list