[Pw_forum] Illegal instruction
Illegal instruction means that you have an executable that was compiled for a different CPU family or generation. Axel -- Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 International Centre for Theoretical Physics, Trieste. Italy. -Original Message- From: Ruibin Liu Sender: pw_forum-bounces at pwscf.org Date: Thu, 2 Aug 2012 15:50:33 To: Reply-To: PWSCF Forum Subject: [Pw_forum] Illegal instruction ___ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
[Pw_forum] plotrho.x refuses plotting charge !
Hi plotrho.x in some cases refuses plotting electron density contour map and just plots the black circles showing atom's cores. It is weird since with the same input file on another computer system I can get the right map. I 'd like to know that there is some dependencies between plotrho.x and writing postscript(ps) files in a computer system or something else can cause the issue ?! the input files: &inputpp prefix = 'Arm-55-O2-2eb' outdir = '../tmp/' filplot = 'A2-p-charge' plot_num= 0, / &plot nfile=1, iflag = 2, output_format = 2, weight(1)=1.0, fileout = 'A2.p.rho.dat', e1(1)=8.0, e1(2)=0.0, e1(3)=0.0, e2(1)=0.0, e2(2)=8.5, e2(3)=0.0, x0(1)=-1.0, x0(2)=0.0, x0(3)=0.0, nx=200, ny=200 / A2.p.rho.dat A2.p.rho.ps n 0.0 0.5 12 Best Wishes, m Masoud Nahali International School for Advanced Studies (SISSA) Babol University of Technology (NIT) masoud.nahali at gmail.com alum.sharif.edu/~m_nahali -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/b858e629/attachment.htm
[Pw_forum] not existed variables
Dear all users, When I tried to run the h2o, n and nh4+ examples of qe-4.3.2, it said that do_ee, nelec, nelup and neldw could not match the namelists. And there are no the four variables in the pw.x namelists, of course. How to solve it? Thanks, Ruibin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/60e05a51/attachment.htm
[Pw_forum] not existed variables
Dear all users, When I tried to run the h2o, n and nh4+ examples of qe-4.3.2, it said that do_ee, nelec, nelup and neldw could not match the namelists. And there are no the four variables in the pw.x namelists, of course. How to solve it? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/cec03a3a/attachment.htm
[Pw_forum] Illegal instruction
Dear all, What does the 'Illegal instruction' error mean? I tried to run pw.x for a nanoparticle, it seemed that everything was ok until this message came out after about 1 min. Thanks, Ruibin -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/1f88f7d3/attachment.htm
[Pw_forum] some variables in QE
Dear all users, When I tried to run the h2o, n and nh4+ examples of qe-4.3.2, it said that do_ee, nelec, nelup and neldw could not match the namelists. And there are no the four variables in the pw.x namelists, of course. How to solve it? Thanks, Ruibin -- *Liu, Ruibin* Department of Chemistry Duke University Durham, NC, 27708 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/03659a61/attachment.htm
[Pw_forum] from frc_blk : error #
Dear PWSCF user Greetings *For Phonon calculation:* After successfully running q2r.in. But matdyn.in running &input amass(1)=65.409, amass(2)=15.9994, asr='crystal', flfrc='zno.fc', flfrq='zno.freq' / ... . I am getting this error like this %% task # 0 from frc_blk : error # 1 wrong total_weight %% Please suggest me. Best Regards Sanjeev -- *Dr. Sanjeev Kumar Gupta* *Post Doctoral Fellow, (Ministry of New and Renewable Energy) Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, India* -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/528d5806/attachment.htm
[Pw_forum] How to create a new pseudo potential with virtual.x?
Dear Axel, Based on your reply, I chose two similar Pseudo Potentials namely N.pbe-van-bm.UPF and O.pbe-van-bm.UPF and have succeeded in generating a new mixed PP. But, how to confirm the pp's quality? What tests about PP I should make? Thank you very much! Y. -W. Fang 2012/8/1 Axel Kohlmeyer > On Wed, Aug 1, 2012 at 4:21 AM, Yue-Wen Fang > wrote: > > Dear all, > > > >I want to create a new pesudo potential with virtual.x, but error > occurs. > > It shows different nqf are not implemented, but i don't know to handle > > this problem and I am also puzzled by the words such as nqf and nqls in > the > > file virtual.f90 which locate at ~/espresso/upftools. > > nqf obviously refers to the number of Q-functions. please check > out the derivation of ultra-soft pseudopotentials for details. > > >If it is convenient for you, pls give me some advice to curb the > problem. > > for creating useful "mixed" pseudopotentials with virtual.x, > the two original potential files have to be (technically) as > similar as possible. in many cases it unfortunately means, > that you have to (re-)create the two potentials yourself > based on the provided data (with a few tweaks here and > there) to make certain, they are compatible. > > axel. > > >Thank you. > > > > Regards > > Y.-W. Fang > > > > The details are showed below: > >console ~/Examples/pwscf/Ding0731/test1/virtual 09:56:41 >virtual.x > > > > Generate the UPF pseudopotential for a virtual atom > > combining two pseudopootentials in UPF format > > > > Input PP file # 1 in UPF format > F.pbe-n-van.UPF > > IOS=0 1 4 > > Reading pseudopotential file in UPF format... > > ikk2 525 525 525 525 525 > > 525 > >0 0 0 0 0 0 > >0 0 0 0 > > ...done > > > > Input PP file # 2 in UPF format > O.pbe-van_ak.UPF > > IOS=0 2 4 > > Reading pseudopotential file in UPF format... > > ikk2 525 525 525 525 525 > > 525 > >0 0 507 507 507 507 > >0 0 0 0 > > ...done > > > > New Pseudo = x F.pbe-n-van.UPF + (1-x) O.pbe-van_ak.UPF > > mixing parameter x [0 > pseudopotentials have different mesh > > 799 737 > > 0.000E+000 0.000E+000 > >206.06626976300081.0552407574000 > > pseudopotentials have different mesh > > INTERPOLATE = T > > interpolate rho_atc > > done > > interpolate vloc0 > > interpolate betar > > interpolate betar > > interpolate betar > > interpolate betar > > > > > > > %% > > from Virtual : error # 1 > > different nqf are not implemented (yet) > > %%% > > %%% > > > > stopping ... > > Fatal error; unknown error handler > > May be MPI call before MPI_INIT. Error message is MPI_COMM_RANK and > code is > > 197 > > Fatal error; unknown error handler > > May be MPI call before MPI_INIT. Error message is MPI_ABORT and code is > 197 > > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > Image PCRoutineLine > Source > > virtual.x 0053C9DD Unknown Unknown > Unknown > > virtual.x 0040FC51 errore_94 > > error_handler.f90 > > virtual.x 0040BF61 compute_virtual_ 312 > > virtual.f90 > > virtual.x 004050F4 MAIN__107 > > virtual.f90 > > virtual.x 00404C6A Unknown Unknown > Unknown > > libc.so.6 003606A1C4BB Unknown Unknown > Unknown > > virtual.x 00404BAA Unknown Unknown Unkn > > > > ___ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > > -- > Dr. Axel Kohlmeyer akohlmey at gmail.com http://goo.gl/1wk0 > International Centre for Theoretical Physics, Trieste. Italy. > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/89d294c7/attachment.htm
[Pw_forum] from frc_blk : error #
dear Sanjeev, matdyn computes the weight of the contribution of a pair of atoms to the dynamical matrix on the basis of their separation. the weight is 1 if the separation is inside an expanded Wigner-Seitz cell, 0 if it is outside and an appropriate fraction if it is ON one or more planes at the border [wsweight=1/(number_of_planes +1]. This check is done with a threshold (10-6 in PW/src/wsweight.f90) and for numerical reasons the result may not be correct if the atomic coordinated are defined at the same level of accuracy. you can try to 1) play with this threshold (for instance, reduce it to 10^-5) and see if this solves the problem and results make sense. 2) increase the accuracy used in atomic coordinates of your system. best stefano On 08/02/2012 08:40 AM, Sanjeev Gupta wrote: > Dear PWSCF user > Greetings > > > > *For Phonon calculation:* > After successfully running q2r.in. But matdyn.in running > &input > amass(1)=65.409, > amass(2)=15.9994, > asr='crystal', > flfrc='zno.fc', > flfrq='zno.freq' > / > ... > . > > I am getting this error like this > > > %% > task # 0 > from frc_blk : error # 1 > wrong total_weight > > %% > > Please suggest me. > Best Regards > Sanjeev > > > > > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120802/c40da109/attachment.htm
