[Pw_forum] SCF errror with the converted pseudopotential
Therefore, you have to use the examples at atomic_doc/***_library, too. The problem of fhi-ncpp converting, may be solved only by Abinit or FHI98 developers, because of the lack of basic information in pp files. -- GAO Zhe CMC Lab, MSE, SNU, Seoul, S.Korea At 2011-09-14 19:25:54,lucking-pine wrote: Hi, Paolo Thanks for your advice.But the main problem I want to know is if the way which I converted pseudopotential is right or wrong?And could tell me the reason? The information is very few by only reading atomic_doc/pseudo-gen.pdf. 2011/9/14 Paolo Giannozzi On Sep 13, 2011, at 16:38 , lucking-pine wrote: > from readpp : error # 2 > inconsistent DFT read http://www.quantum-espresso.org/user_guide/ node52.html#SECTION000121060 --- 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/20110916/295624e3/attachment.htm
[Pw_forum] SCF errror with the converted pseudopotential
Hi, Paolo Thanks for your advice.But the main problem I want to know is if the way which I converted pseudopotential is right or wrong?And could tell me the reason? The information is very few by only reading atomic_doc/pseudo-gen.pdf. 2011/9/14 Paolo Giannozzi > > On Sep 13, 2011, at 16:38 , lucking-pine wrote: > > > from readpp : error # 2 > > inconsistent DFT read > > > http://www.quantum-espresso.org/user_guide/ > node52.html#SECTION000121060 > --- > 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/20110914/efcc6a6e/attachment.htm
[Pw_forum] SCF errror with the converted pseudopotential
Hi, Recently,I want to calculate the Raman property of ZnO.But the pwscf have no nc-pp for Zn.So,I download espudopotentials of 30-Zn.LDA.fhi and 08-O.LDA.fhi from abinit web. And I use fhi2upf.x chang fhi to upf. The step is followed: 1.Zn /whatever/fhi2upf.x 30-Zn.LDA.fhi label1, occupancy > 4s 2 label1, occupancy > 3d 10 label1, occupancy > 3p 6 label1, occupancy > 3s 2 2.O /whatever/fhi2upf.x 08-O.LDA.fhi label1, occupancy > 2p 2 label1, occupancy > 2s 2 label1, occupancy > 1s 2 label1, occupancy > 1s 2 And the I run the SCF,but is error note: Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 Waiting for input... file Zn.LDA.fhi.UPF: wavefunction(s) 3d 3s renormalized %% from readpp : error # 2 inconsistent DFT read %% stopping ... -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110913/0ad9bd86/attachment.htm
[Pw_forum] SCF errror with the converted pseudopotential
On Sep 13, 2011, at 16:38 , lucking-pine wrote: > from readpp : error # 2 > inconsistent DFT read http://www.quantum-espresso.org/user_guide/ node52.html#SECTION000121060 --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
