[Pw_forum] problems computing cholesky
Dear everyone: I'm sorry to disturb but I'm now confused for problems computing cholesky when I do vc calculation with QE. The CRASH file is as following: " task #16 from cdiaghg : error # 185 problems computing cholesky" Then I also find that if I decrease the value of " ecutwfc" to 70, vc calculation with QE can be executed successfully. Any guidence and comments will be appreciated. 【The input is just as the following 】 calculation = 'vc-relax' , restart_mode = 'from_scratch' , prefix = 'Na3Bi_1' , outdir = '/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm/tmp' , pseudo_dir = '/fs08/home/js_dxshao/qe_work/qe_script_from_pclu/Na3Bi/I4-mmm' , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0E-4 , / ibrav = 0 , nat = 8 , ntyp = 2 , ecutwfc = 80 , ecutrho = 640 , occupations = 'smearing' , smearing = 'methfessel-paxton' , degauss = 0.05 , / conv_thr = 1.0E-8 , / / cell_dynamics = 'bfgs' , press = 1 , / K_POINTS automatic 7 7 5 0 0 0 ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error in routine ggen (1)
By the way, another point, I've found that even the calculation is failed in some CG step , then I use the final str in the "vc" calculation as the origin str for another vc calculation, it suceeded. Any ideas and guidences will be appreciated, Sincerely Peoples' liberty. 2015-03-11 11:22 GMT+08:00 邵德喜 <dxshao...@gmail.com>: > ‘m so sorry that I've forgotten to attach the input file (and output is so > large here) . Then they are attached beblow. > By the way, another point, I've found that even the calculation is failed > in some CG step , then I use the final str in the "vc" calculation as the > origin str for another vc calculation, it suceeded. > Any ideas and guidences will be appreciated, > Sincerely > Peoples' liberty. > > 2015-03-11 1:38 GMT+08:00 Paolo Giannozzi <paolo.gianno...@uniud.it>: > >> On Tue, 2015-03-10 at 14:41 +0800, 邵德喜 wrote: >> >> > when I conduct str opt with QE, error appears just as follows: >> > >> > Error in routine ggen (1): >> > smooth g-vectors missing ! >> >> > The output is attached below. >> >> not really. Anyway: you should verify that you haven't given in >> input weird parameters (cutoff, fft dimensions) for the G-vector >> grid, or very strange cells >> >> Paolo >> >> -- >> Paolo Giannozzi, Dept. Chemistry, >> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> ___ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
Re: [Pw_forum] Error in routine ggen (1)
‘m so sorry that I've forgotten to attach the input file (and output is so large here) . Then they are attached beblow. By the way, another point, I've found that even the calculation is failed in some CG step , then I use the final str in the "vc" calculation as the origin str for another vc calculation, it suceeded. Any ideas and guidences will be appreciated, Sincerely Peoples' liberty. 2015-03-11 1:38 GMT+08:00 Paolo Giannozzi <paolo.gianno...@uniud.it>: > On Tue, 2015-03-10 at 14:41 +0800, 邵德喜 wrote: > > > when I conduct str opt with QE, error appears just as follows: > > > > Error in routine ggen (1): > > smooth g-vectors missing ! > > > The output is attached below. > > not really. Anyway: you should verify that you haven't given in > input weird parameters (cutoff, fft dimensions) for the G-vector > grid, or very strange cells > > Paolo > > -- > Paolo Giannozzi, Dept. Chemistry, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum H3Po_P1_200.vc.in-1 Description: Binary data ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] Error in routine ggen (1)
Dear: everyone, I'm sorry to disturb but when I conduct str opt with QE, error appears just as follows: Error in routine ggen (1): smooth g-vectors missing ! %% stopping ... The output is attached below. Any ideas and guidence will be appreciated. Sincerely, Peoples' liberty ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
