[Pw_forum] about PWscf PP generation
I can't find the answer to my question in the manual,so I put my question on the forum.I never wanted to make troubles.I think maybe someone has ever been confused by this kind of problem,and if they have solved it,could please to share the method with me.I 'm so appreciate it.It's much better to discuss than to work alone in the office. 2011/9/7 Paolo Giannozzi > > On Sep 7, 2011, at 4:45 , Robin H wrote: > > > I 'm not good at PP generation > > nobody is. Did you read atomic_doc/pseudo-gen.tex? > it is incomplete but better than nothing > > 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 > > > > > ___ > 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/20110911/d0b01a34/attachment.htm
[Pw_forum] about PWscf PP generation
Dear Robin, It takes some trial and error to generate a good pseudopotential. the more complex your atom is, harder it may get. So why dont you try starting with something simple? It is really not easy to guess the best rcut values without carefully examining the atom. If I may, i would suggest you to start with something simple, draw the atomic orbitals, study the shape of pseduo orbitals for each cut off you choose and change them systematically. Watch also the logarithmic derivatives for ghosts. if you are generating a paw one, also watch the behavior of partial wave expansion curves. Do this for a simple system, actually, do it for a system that you already know the working set of parameters, like the ones in pslibrary project that you can download from qe-forge..once you find a reasonable range for all the parameters you can start refining them for a better pseudo. And once you have a better idea about how each parameter affects the pseudopotential in the simpler system, i think it gets a tad easier to move on to harder-to-generate pseudopotentials. best, emine kucukbenli, phd student, sissa, italy Quoting Robin H : > I can't find the answer to my question in the manual,so I put my question > on the forum.I never wanted to make troubles.I think maybe someone has ever > been confused by this kind of problem,and if they have solved it,could > please to share the method with me.I 'm so appreciate it.It's much better to > discuss than to work alone in the office. > SISSA Webmail https://webmail.sissa.it/ Powered by Horde http://www.horde.org/
[Pw_forum] about PWscf PP generation
On Sep 7, 2011, at 4:45 , Robin H wrote: > I 'm not good at PP generation nobody is. Did you read atomic_doc/pseudo-gen.tex? it is incomplete but better than nothing 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
[Pw_forum] about PWscf PP generation
thank you for your tips,I'm so careless to make such a stupid mistake.After trying for many times I 'm encountered the only problem is how to choose a perfect rc.When I set rc=1.9,in the pseudo_run there is a warning like this: WARNING! Expected number of nodes: 1= 3- 1- 1, number of nodes found: 0. Setting wfc to zero for this iteration. (This warning will only be printed once per wavefunction) Zero norm: self consistency problem; state: 5 (l= 1, j=0.0) and the generated PP is not very well: n l nl e AE (Ry)e PS (Ry)De AE-PS (Ry) 1 0 5S 1( 2.00) -2.85985 -3.283550.42370 2 1 5P 1( 6.00) -1.64629 -1.991380.34509 2 0 6S 1( 2.00) -0.26736 -0.300230.03286 3 2 5D 1( 1.00) -0.22479 -0.440030.21524 3 1 6P 1( 0.00) -0.09835 -0.098350.0 this is my input file : &input title='La' zed=57. rel=1, config='[Xe] 6s2.00 5d1.00 6p0.00', iswitch=3, dft='revPBE' / &inputp lloc=1, pseudotype=3, nlcc=.true., tm=.true., file_pseudopw='La.revPBE.UPF', / 5 5D 3 2 1.000.00 2.00 2.20 5D 3 2 0.000.50 2.00 2.20 5S 1 0 2.000.00 2.00 2.20 5S 1 0 0.000.50 2.00 2.20 5P 2 1 6.000.00 1.90 1.90 &test configts(1)='5s2 5p6 6s2 5d1 6p0', I 'm not good at PP generation.And maybe I choose an unproper rc,so I can't get a good result for calculation.You're so kind and so experienced in solving this kind of problem,hope for your advice. ? 2011?9?4? ??9:55?GAO Zhe ??? > Of course, since the element Xe already has 5s2 and 5p2~ you can change > parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5' > -- > GAO Zhe > CMC Lab, MSE, SNU, Seoul, S.Korea > > At 2011-09-04 20:37:09,"Robin H" wrote: > > 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.4.3.1starts 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. > > > > > ___ > 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/20110907/5b5ec167/attachment.htm
[Pw_forum] about PWscf PP generation
Of course, since the element Xe already has 5s2 and 5p2~ you can change parameter "config" like: '[Xe] 5d1 6s1.5 6p0.5' -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-04 20:37:09,"Robin H" wrote: 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.4.3.1starts 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); URLhttp://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/20110904/42f82997/attachment.htm
[Pw_forum] about PWscf PP generation
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.4.3.1starts 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-0001.htm
