Has your machine a parallel file system? Paolo
On Tue, Feb 2, 2016 at 5:35 PM, Mofrad, Amir Mehdi (MU-Student) < [email protected]> wrote: > Thank you for your reply Dr. Paulatto. The problem is that I used to run > the same type of calculation (scf first and then phonon calculation) on my > personal computers and never had got this error (I got other errors which I > was able to solve). However, when I try to do this calculation on a cluster > it gives me the error that I mentioned in the previous email. In order to > be clear, I put the input files of both scf and phonon calculations here: > > SCF INPUT: > > &CONTROL > calculation = 'scf' , > restart_mode = 'from_scratch' , > wf_collect = .true. , > outdir = './scratch' , > wfcdir = './scratch' , > pseudo_dir = '../../../pseudo' , > prefix = 'LTA' , > verbosity = 'high' , > etot_conv_thr = 1e-5 , > forc_conv_thr = 1e-4 , > nstep = 50 , > tstress = .true. , > tprnfor = .true. , > / > > &SYSTEM > ibrav = 0, > nat =72 , > ntyp = 2, > ecutwfc = 90 , > ecutrho = 360 , > / > > &ELECTRONS > electron_maxstep = 100, > conv_thr = 3e-8 , > mixing_mode = 'plain' , > mixing_beta = 0.7 , > diagonalization = 'david' , > / > > > CELL_PARAMETERS angstrom > > 11.91900 0.00000 0.00000 > 0.00000 11.91900 0.00000 > 0.00000 0.00000 11.91900 > ATOMIC_SPECIES > Si 28.08600 Si.pz-hgh.UPF > O 15.99940 O.pz-hgh.UPF > > ATOMIC_POSITIONS angstrom > O -0.00000 2.52921 5.95950 > O 1.31467 1.31467 4.03339 > O -0.00000 3.53637 3.53637 > Si -0.00000 2.17283 4.39096 > O -0.00000 9.38979 5.95950 > O 5.95950 -0.00000 2.52921 > O 5.95950 -0.00000 9.38979 > O 2.52921 5.95950 0.00000 > O 9.38979 5.95950 0.00000 > O 2.52921 -0.00000 5.95950 > O 9.38979 -0.00000 5.95950 > O -0.00000 5.95950 9.38979 > O -0.00000 5.95950 2.52921 > O 5.95950 2.52921 0.00000 > O 5.95950 9.38979 0.00000 > O 10.60433 10.60433 4.03339 > O 10.60433 1.31467 7.88561 > O 1.31466 10.60433 7.88561 > O 4.03339 1.31467 1.31467 > O 4.03339 10.60433 10.60433 > O 7.88561 10.60433 1.31467 > O 7.88561 1.31467 10.60433 > O 1.31467 4.03339 1.31467 > O 10.60433 4.03339 10.60433 > O 1.31466 7.88561 10.60433 > O 10.60433 7.88561 1.31467 > O 1.31467 1.31467 7.88561 > O 10.60433 10.60433 7.88561 > O 1.31466 10.60433 4.03339 > O 10.60433 1.31467 4.03339 > O 1.31467 4.03339 10.60433 > O 10.60433 4.03339 1.31467 > O 10.60433 7.88561 10.60433 > O 1.31467 7.88561 1.31467 > O 4.03339 1.31467 10.60433 > O 4.03339 10.60433 1.31467 > O 7.88561 1.31467 1.31467 > O 7.88561 10.60433 10.60433 > O -0.00000 8.38263 3.53637 > O -0.00000 3.53637 8.38263 > O -0.00000 8.38263 8.38263 > O 3.53637 -0.00000 3.53637 > O 3.53637 -0.00000 8.38263 > O 8.38263 -0.00000 3.53637 > O 8.38263 -0.00000 8.38263 > O 3.53637 3.53637 0.00000 > O 8.38263 3.53637 0.00000 > O 3.53637 8.38263 0.00000 > O 8.38263 8.38263 0.00000 > Si -0.00000 9.74617 4.39096 > Si -0.00000 2.17283 7.52804 > Si -0.00000 9.74617 7.52804 > Si 4.39096 -0.00000 2.17283 > Si 4.39096 -0.00000 9.74617 > Si 7.52804 -0.00000 2.17283 > Si 7.52804 -0.00000 9.74617 > Si 2.17283 4.39096 0.00000 > Si 9.74617 4.39096 0.00000 > Si 2.17283 7.52804 0.00000 > Si 9.74617 7.52804 0.00000 > Si 2.17283 -0.00000 7.52804 > Si 9.74617 -0.00000 7.52804 > Si 2.17283 -0.00000 4.39096 > Si 9.74617 -0.00000 4.39096 > Si -0.00000 4.39096 9.74617 > Si -0.00000 4.39096 2.17283 > Si -0.00000 7.52804 9.74617 > Si -0.00000 7.52804 2.17283 > Si 4.39096 2.17283 0.00000 > Si 4.39096 9.74617 0.00000 > Si 7.52804 2.17283 0.00000 > Si 7.52804 9.74617 0.00000 > K_POINTS automatic > 4 4 4 1 1 1 > > > PHONON INPUT > > normal modes for LTA > &inputph > tr2_ph=1.0d-14, > prefix='LTA', > epsil=.true., > fildyn='LTA.dyn' > outdir='./scratch', > trans=.true., > lraman=.true., > / > 0.0 0.0 0.0 > > > Best regards, > > Amir M. Mofrad > > > ________________________________________ > From: [email protected] <[email protected]> on behalf > of Lorenzo Paulatto <[email protected]> > Sent: Tuesday, February 2, 2016 2:46 AM > To: PWSCF Forum > Subject: Re: [Pw_forum] Phonon_Calculations > > On Monday, February 01, 2016 09:26:39 PM Mofrad, Amir Mehdi wrote: > > Dear all QE developers and experts, > > > > I am trying to do a phonon calculations but I get the following error > which > > I can't solve: > > > > Dear Amir, > this error means tha tthe phonon code cannon find the wavefuntions from the > non-self consisten calculation which is performed at the beginning of the > run. > there are many possible causes for it, you will need to provide more > details > (i.e. input files, running environment) to have a proper answer. > > kind regards > > -- > Dr. Lorenzo Paulatto > IdR @ IMPMC -- CNRS & Université Paris 6 > +33 (0)1 44 275 084 / skype: paulatz > http://www.impmc.upmc.fr/~paulatto/ > 23-24/4é16 Boîte courrier 115, > 4 place Jussieu 75252 Paris Cédex 05 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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