Dear Pengju Ren, It seems there is no problem with your input file as I successfully completed the task with your input file with in couple of minutes with 20 processors.
Just I added wfcdir = "/tmp", and changed the pseudo potentials as H 1.000 H.pw91-van_ak.UPF C 12.000 C.pw91-van_ak.UPF Of-course these changes may not be the correct reason for your error. And one more thing THE MASS OF 'H' ATOM IS *1, which also not a matter in scf/nscf calculations.* * * *Hope this helps you.* > Message: 2 > Date: Tue, 20 Sep 2011 10:50:55 +0800 > From: Ren PJ <renpj at dicp.ac.cn> > Subject: [Pw_forum] pw.x error running on cluster > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <20110920105055.5cdd2caa at ren-desktop> > Content-Type: text/plain; charset=UTF-8 > > > Dear all > > when I running pw.x on cluster there is a error: > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > from electrons : error # 1 > charge is wrong: smearing is needed > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > but no error appeared when running on PC. NO ERROR occur during > compiling on cluster but warning: > : warning #5117: Bad # preprocessor line. > > Here is my input file: > &control > calculation = 'scf' > restart_mode = 'from_scratch' > prefix = 'benzene' > tstress = .false. > tprnfor = .true. > pseudo_dir = './pseudo/' > outdir = './tmp/' > / > &system > ibrav = 8 > celldm(1) = 24.4265999286 > celldm(2) = 0.948940120687 > celldm(3) = 0.618907628037 > nat = 12 > ntyp = 2 > ecutwfc = 35 > ecutrho = 350 > spline_ps = .true. > / > &electrons > diagonalization = 'david' > conv_thr = 1e-8 > / > > ATOMIC_SPECIES > C 12.000 C.pbe-rrkjus-gipaw-dc.UPF > H 2.000 H.pbe-rrkjus-gipaw-dc.UPF > > K_POINTS automatic > 1 1 1 0 0 0 > > ATOMIC_POSITIONS angstrom > C 0.000000 1.391862 0.000000 > C 1.205388 0.695931 0.000000 > C 1.205388 -0.695931 0.000000 > C 0.000000 -1.391862 0.000000 > C -1.205388 -0.695931 0.000000 > C -1.205388 0.695931 0.000000 > H 0.000000 2.475623 0.000000 > H 2.143952 1.237811 0.000000 > H 2.143952 -1.237811 0.000000 > H 0.000000 -2.475623 0.000000 > H -2.143952 -1.237811 0.000000 > H -2.143952 1.237811 0.000000 > > Thank you. > > ================================================ > ??? > Pengju Ren > renpj at dicp.ac.cn > State Key Laboratory of Catalysis, > Dalian Institute of Chemical Physics, > Chinese Academy of Sciences > 457 zhongshan Road, Dalian, 116023, P.R. China > > > ------------------------------ > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > > End of Pw_forum Digest, Vol 51, Issue 49 > **************************************** > -- *With Best Regards: * *CH. Ramesh Kumar Senior Research Fellow, Computational Chemistry Lab, Indian Institute of Chemical Technology(IICT),* *Tarnaka, ** Hyderabad. * -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110920/b4974de7/attachment.htm
