~Best Regards ........................................................... Sanjay D. Gupta Research Fellow Department of Physics, Bhavnagar University, Bhavnagar-364 022 Gujarat, Mobile-9879666643 email:guptasanjay_56 at yahoo.co.in ...........................................................
On Sun, Sep 4, 2011 at 6:07 PM, <pw_forum-request at pwscf.org> wrote: > Send Pw_forum mailing list submissions to > pw_forum at pwscf.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://www.democritos.it/mailman/listinfo/pw_forum > or, via email, send a message with subject or body 'help' to > pw_forum-request at pwscf.org > > You can reach the person managing the list at > pw_forum-owner at pwscf.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Pw_forum digest..." > > > Today's Topics: > > 1. Problem while Reading celldm of triclinic structure > (Sanjay D. Gupta) > 2. Re: Problem while Reading celldm of triclinic structure > (Paolo Giannozzi) > 3. problems with the new Martins-Troullier O pseudo > (giuseppe.mattioli at mlib.ism.cnr.it) > 4. about PWscf PP generation (Robin H) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Sun, 4 Sep 2011 14:30:17 +0530 > From: "Sanjay D. Gupta" <guptasanjay.56 at gmail.com> > Subject: [Pw_forum] Problem while Reading celldm of triclinic > structure > To: pw_forum at pwscf.org > Message-ID: > <CAOPqkQZS_iw-0rO1GCMRc1BDeOLoO+ozW4oJJoXQ2RfA7_Gk3w at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > Dear, > Dear QE professionals, > I am running a scf calcuation for triclinic strcture but while reading > input file it shows > "Bad data for namelist object celldm > Bad data for namelist object celldm" > > But program running without any error and giving output without considering > the celldm(4) and celldm(5) from the input file. > > Here with i am pasting the output portion of reading the name list and > input file. > > ************************************************** > Part of out put program > > > Program PWSCF v.4.3 starts on 4Sep2011 at 14:17:47 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > Parallel version (MPI), running on 4 processors > R & G space division: proc/pool = 4 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > > Subspace diagonalization in iterative solution of the eigenvalue > problem: > a serial algorithm will be used > > > Stick Mesh > ---------- > nst = 3101, nstw = 449, nsts = 1537 > n.st n.stw n.sts n.g n.gw n.gs > min 775 112 384 30335 1673 10698 > max 776 113 385 30338 1674 10713 > 3101 449 1537 121343 6695 42829 > > > > bravais-lattice index = 14 > lattice parameter (a_0) = 8.8896 a.u. > unit-cell volume = 897.7308 (a.u.)^3 > number of atoms/cell = 6 > number of atomic types = 3 > number of electrons = 49.00 > number of Kohn-Sham states= 30 > kinetic-energy cutoff = 50.0000 Ry > charge density cutoff = 400.0000 Ry > convergence threshold = 1.0E-08 > mixing beta = 0.7000 > number of iterations used = 8 local-TF mixing > Exchange-correlation = SLA PW PBE PBE (1434) > EXX-fraction = 0.00 > > celldm(1)= 8.889603 celldm(2)= 1.241632 celldm(3)= 1.037384 > celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.125247 > > crystal axes: (cart. coord. in units of a_0) > a(1) = ( 1.000000 0.000000 0.000000 ) > a(2) = ( 0.155510 1.231855 0.000000 ) > a(3) = ( 0.000000 0.000000 1.037384 ) > > reciprocal axes: (cart. coord. in units 2 pi/a_0) > b(1) = ( 1.000000 -0.126241 0.000000 ) > b(2) = ( 0.000000 0.811784 0.000000 ) > b(3) = ( 0.000000 0.000000 0.963964 ) > ********************************************************************* > > > here with i am also pasting the input file for further details. > > &control > calculation = 'scf', > prefix='CuWO4', > restart_mode='from_scratch', > outdir='./' > pseudo_dir = '/PWSCF/pseudo/', > tstress = .true. > tprnfor = .true. > wf_collect = .true. > etot_conv_thr = 1.0d-5, > forc_conv_thr = 1.0d-4, > / > &system > ibrav= 14, > celldm(1) = 8.889603025, > celldm(2) = 1.241632288, > celldm(3) = 1.037383575, > celldm(4) = -0.029264993, > celldm(5) = -0.043078844, > celldm(6) = 0.1252466553, > nosym = .true., > nat= 6, > ntyp= 3, > ecutwfc = 50, > ecutrho= 400, > occupations= 'smearing', > smearing= 'm-p', > degauss= 0.05, > / > &electrons > mixing_mode = "local-TF", > mixing_beta = 0.700000, > conv_thr = 1.0d-08, > / > ATOMIC_SPECIES > Cu 63.546 Cu.pbe-n-van_ak.UPF > W 183.84 W.pbe-nsp-van.UPF > O 15.9994 O.pbe-van_ak.UPF > ATOMIC_POSITIONS (crystal) > Cu 0.4953300000E+00 0.6597600000E+00 0.2448100000E+00 > W 0.2106000000E-01 0.1734800000E+00 0.2542900000E+00 > O 0.2491000000E+00 0.3535000000E+00 0.4245000000E+00 > O 0.2145000000E+00 0.8812000000E+00 0.4309000000E+00 > O 0.7353000000E+00 0.3803000000E+00 0.9810000000E-01 > O 0.7826000000E+00 0.9079000000E+00 0.5330000000E-01 > K_POINTS automatic > 6 6 6 0 0 0 > > Please suggest me more. > > Waiting for positive reply. > > > > > ~Best Regards > ........................................................... > Sanjay D. Gupta > Research Fellow > Department of Physics, > Bhavnagar University, Bhavnagar-364 022 > Gujarat, Mobile-9879666643 > email:guptasanjay_56 at yahoo.co.in > ........................................................... > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110904/a94d6e2b/attachment-0001.htm > > ------------------------------ > > Message: 2 > Date: Sun, 4 Sep 2011 11:19:24 +0200 > From: Paolo Giannozzi <giannozz at democritos.it> > Subject: Re: [Pw_forum] Problem while Reading celldm of triclinic > structure > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <65A2705B-9FDC-47DE-B6D9-E1BC630CA25A at democritos.it> > Content-Type: text/plain; charset=UTF-8; format=flowed > > > On Sep 4, 2011, at 11:00 , Sanjay D. Gupta wrote: > > > celldm(4) = ?0.029264993, > > celldm(5) = ?0.043078844, > > the "minus" sign in front of the numbers is not a minus, > it is a dash. Compare with the correct character: Dear Sir, Thank you very much This was my silly mistake now its working fine. Thanks once again for quick reply. With kind Regards Sanjay D Gupta > > celldm(4) = -0.029264993, > > celldm(5) = -0.043078844, > > P. > --- > Paolo Giannozzi, Dept of Chemistry&Physics&Environment, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > > > > > > ------------------------------ > > Message: 3 > Date: Sun, 4 Sep 2011 13:37:49 +0200 > From: giuseppe.mattioli at mlib.ism.cnr.it > Subject: [Pw_forum] problems with the new Martins-Troullier O pseudo > To: PWSCF Forum <pw_forum at pwscf.org> > Message-ID: <20110904133749.3x4zy8ri84c8www0 at webmail.sic.rm.cnr.it> > Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; > format="flowed" > > > Dear all > > My 4.3.2 QE version (but I tried also with older ones) crashes when > used with the new O.pbe-mt.UPF pseudopotential. No problems with other > ones, so the error should depend on the new PP file. > The output stops at > > Program PWSCF v.4.3.2 starts on 4Sep2011 at 13:25:53 > > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > > Parallel version (MPI), running on 4 processors > R & G space division: proc/pool = 4 > > Current dimensions of program PWSCF are: > Max number of different atomic species (ntypx) = 10 > Max number of k-points (npk) = 40000 > Max angular momentum in pseudopotentials (lmaxx) = 3 > Waiting for input... > Reading input from stdin > rank 0 in job 17 debian_53881 caused collective abort of all ranks > exit status of rank 0: killed by signal 9 > > and my nohup.out file contains > > ################################################################## > # FROM IOTK LIBRARY, VERSION 1.2.0 > # UNRECOVERABLE ERROR (ierr=1) > # ERROR IN: iotk_scan_attr (iotk_attr+CHARACTER1_0.f90:207) > # CVS Revision: 1.21 > ################################################################# > application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 > > What's wrong? > > Yours > > Giuseppe > > > Giuseppe Mattioli > ISM-CNR > Italy > > > > > > > ------------------------------ > > Message: 4 > Date: Sun, 4 Sep 2011 20:37:09 +0800 > From: Robin H <robinshy at gmail.com> > Subject: [Pw_forum] about PWscf PP generation > To: pw_forum at pwscf.org > Message-ID: > <CALd2EARMm3Sk6hLhviY2mx-m6rZFS6KetYAyzfZp36cyQmQ2Bw at mail.gmail.com > > > Content-Type: text/plain; charset="iso-8859-1" > > Hello everyone, I used revisedPBE to generate PWscf PP of La atom.But for > the first time I met a mistake like this > Program LD1 v.4.3.1 starts on 4Sep2011 at 19:53:36 > This program is part of the open-source Quantum ESPRESSO suite > for quantum simulation of materials; please cite > "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > URL http://www.quantum-espresso.org", > in publications or presentations arising from this work. More details > at > http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > Parallel version (MPI), running on 1 processors > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > from el_config : error # 12 > wavefunction 5S found too many times > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > stopping ... > [unset]: aborting job: > application called MPI_Abort(MPI_COMM_WORLD, 0) - process 0 > since the input is like this > &input > title='La' > zed=57. > rel=1, > config='[Xe] 5s2.00 5p6.00 6s2.00 5d1.00', > iswitch=3, > dft='revPBE' > / > &inputp > lloc=1, > pseudotype=3, > nlcc=.true., > tm=.true., > file_pseudopw='La.revPBE.UPF', > / > 5 > 5D 3 2 1.00 0.00 2.20 2.20 > 5D 3 2 0.00 0.05 2.20 2.20 > 6S 1 0 2.00 0.00 2.20 2.20 > 6S 1 0 0.00 0.05 2.20 2.20 > 5P 2 1 6.00 0.00 2.20 2.00 > Is there anything wrong in my electric configuration of La? > as I changed like this : > &input > title='La' > zed=57. > rel=1, > config='[Xe] 5s2.00 5p6.00 6s1.50 5d1.00 6p0.50', > iswitch=3, > dft='revPBE' > / > &inputp > lloc=1, > pseudotype=3, > nlcc=.true., > tm=.true., > file_pseudopw='La.revPBE.UPF', > / > 5 > 5S 1 0 2.00 0.00 2.20 2.20 > 5P 2 1 6.00 0.00 2.20 2.20 > 5D 3 2 1.00 0.00 2.20 2.20 > 6S 1 0 1.50 0.00 2.20 2.20 > 6P 2 1 0.50 0.00 2.20 2.00 > the error is still exist like the fomer.what's the error suggest ?I'm > wondered that how to write the list of states following the namelist of > &inputp.I tried to find some information in the reference of PWscf to make > me clear,but this part seemed hard to understand,hope everyone who is > sophisticated at PP generation to give me some tips, I'm appreciated. > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://www.democritos.it/pipermail/pw_forum/attachments/20110904/f9fdfd99/attachment.htm > > ------------------------------ > > _______________________________________________ > 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 7 > *************************************** > -------------- next part -------------- An HTML attachment was scrubbed... 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