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 [email protected]<mailto:[email protected]> [cid:[email protected]] On 26 Dec 2019, at 09:33, Jaiparkash Sorout <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso<http://www.max-centre.eu/quantum-espresso>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users Indien u VITO Mol bezoekt, hou aub er dan rekening mee dat de hoofdingang voortaan enkel bereikbaar is vanuit de richting Dessel-Retie, niet vanuit richting Mol, zie vito.be/route.<http://www.vito.be/route> If you plan to visit VITO at Mol, then please note that the main entrance can only be reached coming from Dessel-Retie and no longer coming from Mol, see vito.be/en/contact/locations.<http://www.vito.be/en/contact/locations> VITO Disclaimer: http://www.vito.be/e-maildisclaimer
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