[QE-users] problem in running pw.x

[Offermans Willem]

Dear Jai and Quantum Espresso friends,

Please give second thoughts to the error message:
1) Maybe the error message is not totally correct
2) Maybe the file name is not correctly spelled, note the use of capitals.
3) Maybe the file cannot be read by the user running the program.
etc.

It shouldn’t be hard to solve this particular error.


Met vriendelijke groeten,
Mit freundlichen Grüßen,
With kind regards,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

[cid:982BA063-B96A-4A1B-89AB-5A01CA9FC70D at vito.local]

On 26 Dec 2019, at 09:33, Jaiparkash Sorout <jaiprakash.manu at gmail.com<mailto:jaiprakash.manu at gmail.com>> wrote:

Dear all,

I have installed espresso on my new pc. everything goes well, but when I rum pw.x using the command

mpiexec -np 8 ./pw.x < sheet1.in<http://sheet1.in/> > sheet.out

my output shows

     Error in routine readpp (8):
     file /Home/qe/pseudo/C.pbe-van_ak.UPF not found

however both the pseudopotential files are there in the same folder

and my input file is


&CONTROL
calculation='vc-relax' ,
title='sheet' ,
verbosity='high' ,
restart_mode='from_scratch' ,
nstep=1000 ,
 pseudo_dir='/Home/qe/pseudo',
iprint=1 ,
tprnfor=.true. ,
outdir='./tmp' ,
disk_io='default' ,
tstress=.true. ,
forc_conv_thr=1.0d-4 ,
etot_conv_thr=1.0d-5 ,
  /
 &SYSTEM
ibrav = 0,
celldm(1) = 27.66559059,
nat = 76,
ntyp = 2,
ecutwfc = 40.0 ,
ecutrho = 400.0 ,
        nbnd = 189,
input_DFT = 'PBE' ,
occupations = 'fixed' ,
degauss = 1.0d-4 ,
smearing = 'marzari-vanderbilt' ,
 /
 &ELECTRONS
electron_maxstep = 500,
conv_thr = 1.0d-10 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7d0 ,
 /
 &IONS
ion_dynamics='bfgs'
upscale=20.0
 /
 &CELL
  press_conv_thr = 0.5D0 ,
  press = 0.D0 ,
  cell_dynamics = 'bfgs' ,
  cell_dofree = '2Dxy' ,
  cell_factor = 2.0D0
 /
 ATOMIC_SPECIES
 C 12.011 C.pbe-van_ak.UPF
 H 1.008  H.pbe-van_ak.UPF

thanking in advance

with regards

Jai Prakash
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