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Dear Jai and Quantum Espresso friends,
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</div>
<div class="">Please give second thoughts to the error message:</div>
<div class="">1) Maybe the error message is not totally correct</div>
<div class="">2) Maybe the file name is not correctly spelled, note the use of capitals.</div>
<div class="">3) Maybe the file cannot be read by the user running the program.</div>
<div class="">etc.</div>
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<div class="">It shouldn’t be hard to solve this particular error. <br class="">
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Met vriendelijke groeten,</div>
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Mit freundlichen Grüßen,</div>
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With kind regards,</div>
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Willem Offermans</div>
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Researcher Electrocatalysis SCT</div>
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VITO NV | Boeretang 200 | 2400 Mol</div>
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Phone:+32(0)14335263 Mobile:+32(0)492182073 </div>
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<a href="mailto:Willem.Offermans@Vito.be" class="">Willem.Offermans@Vito.be</a></div>
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<blockquote type="cite" class="">
<div class="">On 26 Dec 2019, at 09:33, Jaiparkash Sorout <<a href="mailto:jaiprakash.manu@gmail.com" class="">jaiprakash.manu@gmail.com</a>> wrote:</div>
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<div dir="ltr" class="">Dear all,
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<div class="">I have installed espresso on my new pc. everything goes well, but when I rum pw.x using the command </div>
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<div class="">mpiexec -np 8 ./pw.x < <a href="http://sheet1.in/" class="">sheet1.in</a> > sheet.out<br class="">
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<div class="">my output shows </div>
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<div class=""> Error in routine readpp (8):<br class="">
file /Home/qe/pseudo/C.pbe-van_ak.UPF not found<br class="">
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<div class="">however both the pseudopotential files are there in the same folder</div>
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<div class="">and my input file is </div>
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<div class="">&CONTROL<br class="">
calculation='vc-relax' ,<br class="">
title='sheet' ,<br class="">
verbosity='high' ,<br class="">
restart_mode='from_scratch' ,<br class="">
nstep=1000 ,</div>
<div class=""> pseudo_dir='/Home/qe/pseudo',<br class="">
iprint=1 ,<br class="">
tprnfor=.true. ,<br class="">
outdir='./tmp' ,<br class="">
disk_io='default' ,<br class="">
tstress=.true. ,<br class="">
forc_conv_thr=1.0d-4 ,<br class="">
etot_conv_thr=1.0d-5 ,<br class="">
/<br class="">
&SYSTEM<br class="">
ibrav = 0,<br class="">
celldm(1) = 27.66559059,<br class="">
nat = 76,<br class="">
ntyp = 2,<br class="">
ecutwfc = 40.0 ,<br class="">
ecutrho = 400.0 ,<br class="">
nbnd = 189,<br class="">
input_DFT = 'PBE' ,<br class="">
occupations = 'fixed' ,<br class="">
degauss = 1.0d-4 ,<br class="">
smearing = 'marzari-vanderbilt' ,<br class="">
/<br class="">
&ELECTRONS<br class="">
electron_maxstep = 500,<br class="">
conv_thr = 1.0d-10 ,<br class="">
mixing_mode = 'plain' ,<br class="">
mixing_beta = 0.7d0 ,<br class="">
/<br class="">
&IONS<br class="">
ion_dynamics='bfgs'<br class="">
upscale=20.0<br class="">
/<br class="">
&CELL<br class="">
press_conv_thr = 0.5D0 ,<br class="">
press = 0.D0 ,<br class="">
cell_dynamics = 'bfgs' ,<br class="">
cell_dofree = '2Dxy' ,<br class="">
cell_factor = 2.0D0<br class="">
/ <br class="">
ATOMIC_SPECIES<br class="">
C 12.011 C.pbe-van_ak.UPF<br class="">
H 1.008 H.pbe-van_ak.UPF<br class="">
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<div class="">thanking in advance</div>
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<div class="">with regards</div>
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</div>
<div class="">Jai Prakash</div>
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</blockquote>
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