[Wien] lstart error with PBEsol
Dear Wien2k users, I am interested on the EFG calculations with different functional (to compare) all calculations work well except for PBEsol. during initialization step I'm facing the following error. ERROR !!! nstop,iter,tets,test 362 4 9.99974752427E-007 You have to change your atomic configuration in case.inst i do not understand why i have to change case.inst, since, it's the same as for other functionals (PBE,WC..) someone has already encountered this kind of situations? Regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] lstart error
Hello i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ! and Thanks in advance ! -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/b76e9a9b/attachment.htm
[Wien] lstart error
There is likely a problem with your case.struct for the supercell. You need to send the struct file for anyone to help, but you should try to figure out what might be wrong with it first. You should check if the cause is the same as that described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2006-August/007745.html On 9/24/2012 9:29 AM, ben amara imen wrote: Hello i'm working on supercell 2*2*1 , when i have executed the lstart file , i have this error : SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state *invalid atomic configuration* 1.844u 0.140s 0:15.23 13.0% 0+0k 0+5760io 0pf+0w Can someone help me please ! and Thanks in advance ! ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120924/49e4edc0/attachment.htm
[Wien] LSTART Error
Dear Prof. Peter Blaha sir, Thank you so much Professor for your response, I appreciate it a lot. I will do my calculation of LaCoO3 with FSM in Co+3 (6 electron in d-shell) or Co+2(7 electron in d-shell)? If your answer is Co+3, How can I do this with 1 electron more? I apologize for the inconvenience this may have caused. Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120921/b6d36c19/attachment.htm
[Wien] LSTART Error
Dear Prof. Peter Blaha sir, Thank you so much Professor for your response, I appreciate it a lot. I will do my calculation of LaCoO3 with FSM in Co+3 (6 electron in d-shell) or Co+2(7 electron in d-shell)? If your answer is Co+3, How can I do this with 1 electron more? I apologize for the inconvenience this may have caused. Best regards. ? --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120918/a7976799/attachment.htm
[Wien] LSTART Error
In the past message, you said that the trivalent configuration (Co+3) will come out automatically. I think I said this for a 4f ion ??? So, How can I do this in my calculation: With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3 After reading your response, I guess that I have work with 5+2(HS), 4+3(IS) and 3.5+3.5(LS). Do a normal GGA calculation with PROPER MAGNETIC ORDER !!! (FM, AFM ???) Then switch on GGA+U and see what comes out. For a FM solution you can force a particular moment (spin-state) with runfsm For AFM cases you have to modify the case.dmatup/dn files by hand, set a particular orbital occupancy and run: x orb -up/dn runsp -orbc runsp -orb -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] LSTART Error
Dear Prof. Peter Blaha sir, Thank you so much Professor for your response, I appreciate it. In the past message, you said that the trivalent configuration (Co+3) will come out automatically. So, How can I do this in my calculation: With 6 electrons (Co3+) you could have 5+1, 4+2 and 3+3 After reading your response, I guess that I have work with 5+2(HS), 4+3(IS) and 3.5+3.5(LS). Looking forward to your response. Best regards. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120916/34731050/attachment.htm
[Wien] LSTART Error
Dear Prof. Peter Blaha Sir, Thank you very much for your response. But there are two points necessary to understanding: 1/ How can I know if an ion of my system wants to be divalent or trivalent after SCF cycle ? 2/ If I want to use the example of the 3d transition metals, there is Co+3 (6 electrons in d-orbital) and Co+2 (7 electrons in d-orbital), if I want to break down of Hund's rule with the different configurations for Co+3 Low-spin, Intermediate-spin and High-spin, How can I do this with 7 electrons. ? Looking forward to your response. Best regards. --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- Dear Wien2k Users, I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included. My problem is : When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this: LSTART ENDS 0.044u 0.012s 0:01.99 2.5% 0+0k 0+336io 0pf+0w ERROR !!! nstop,iter,tets,test 312 4 9.99939225290E-009 You have to change your atomic configuration in EuO.inst This is my .inst file, is the configuration true ? If no, Please guide me. Eu Xe 3 4, 3,3.0 N 4, 3,0.0 N 4,-4,4.0 N 4,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120914/c14c0635/attachment.htm
[Wien] LSTART Error
Don't change case.inst.You do not need to make Eu divalent in case.inst. We make scf-calculations, and if an ion wants to be divalent, it will come out automatically. You may need LDA+U or hybrids for EuO ! Am 11.09.2012 21:37, schrieb mostefa djermouni: Dear Wien2k Users, I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included. My problem is : When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this: LSTART ENDS 0.044u 0.012s 0:01.99 2.5%0+0k 0+336io 0pf+0w ERROR !!! nstop,iter,tets,test 312 4 9.99939225290E-009 You have to change your atomic configuration in EuO.inst This is my .inst file, is the configuration true ? If no, Please guide me. Eu Xe 3 4, 3,3.0 N 4, 3,0.0 N 4,-4,4.0 N 4,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] LSTART Error
Dear Wien2k Users, I have used Wien2k_10.1 version to calculate Divalent EuO compound, so my wine2k is compiled with ifort 11.1.080 which the MKL are included. My problem is : When I change in .inst the electronic configuration of Eu and make it Divalent, I found an error like this: LSTART ENDS 0.044u 0.012s 0:01.99 2.5% 0+0k 0+336io 0pf+0w ERROR !!! nstop,iter,tets,test 312 4 9.99939225290E-009 You have to change your atomic configuration in EuO.inst This is my .inst file, is the configuration true ? If no, Please guide me. Eu Xe 3 4, 3,3.0 N 4, 3,0.0 N 4,-4,4.0 N 4,-4,0.0 N 6,-1,1.0 N 6,-1,1.0 N O He 3 2,-1,1.0 N 2,-1,1.0 N 2, 1,1.0 N 2, 1,1.0 N 2,-2,2.0 N 2,-2,0.0 N END of input (instgen_lapw) What shall I do to fix this problem ? Thanks in advance --- Mostefa DJERMOUNI Modeling and Simulation in Materials Science Laboratory University of Sidi Bel-Abbes 22000 Sidi Bel-Abbes, Algeria Tel: +213 795 626 105 --- -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120911/517ab03c/attachment.htm
