Re: [Wien] possible pressure-induced transition(find DeltaG)
This is a typical numerical annoyance -- the enthalpy curves of both phases are shallowly intersecting. And plotting the difference as a function of pressure is tricky because you don't have the same pressure grid for both phases. However, as you have all parameters of the (Birch-)Murnaghan equation at this stage, you can find the volume and the energy at any given pressure (for the Murnaghan equation, you even have the analytical expression at Wikipedia -- http://en.wikipedia.org/wiki/Murnaghan_equation_of_state). And therefore also the enthalpy at that pressure. Hence, you can construct the enthalpies for both phases on the same pressure grid. Stefaan On 14/03/2014 5:43, MAHDI SALMANI HIRMAND wrote: Dear Prof. Blaha, I am studying possible pressure-induced transition for some compounds. stefaan guide me how i can calculate Gibbs energy and find the pressure. He told me you can easily calculated the enthalpy H=E+PV using case.eosfit and case.eosfitb. Repeat for the second phase, and see at which pressure the two enthalpy curves intersect. i did it but the two enthalpy curves are almost the same and it is difficult finding the position which two enthalpy curves intersect. usually in paper they find difference of enthalpy energy from two phases and therefore the pressure which in it DeltaG or DeltaH=0 i would like to use this method. but when i check case.eosfitb file for two phases i see the values of pressure are different for example case1.eosfitbcase2.eosfitb V1E1 8.4 V2 E2 8.9 8.1 8.7 8.018.5 8.08 can you guide me how i can find DeltaG when the value of pressure are different? Sincerely Mahdi ___ 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 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
Re: [Wien] C1 space group
Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0
[Wien] error in mixer upon changed k-points
Hi, I encountered the following error after generating a new klist: At line 968 of file mixer.F (unit = 22, file = 'svo.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE The klist changed in the course of ‘initso’. After I removed ‘*.clm*_old’, it seems to run fine. This is WIEN2k_13.1 compiled with gfortran. Elias -- Elias Assmann Institute of Solid State Physics Vienna University of Technology http://www.ifp.tuwien.ac.at/cms/ ___ 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
Re: [Wien] error in mixer upon changed k-points
I guess it is a spin-polarized case and SO has reduced symmetry (either more non-equivalent atoms or at least less symmetry and thus more K-vector stars). In principle, symmetso is supposed to handle this situation, but I've heared before that it does not work in all cases. (or did you forget to save_lapw the non-so calculation ? On 03/14/2014 12:48 PM, Elias Assmann wrote: Hi, I encountered the following error after generating a new klist: At line 968 of file mixer.F (unit = 22, file = 'svo.scf') Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, possibly use REWIND or BACKSPACE The klist changed in the course of ‘initso’. After I removed ‘*.clm*_old’, it seems to run fine. This is WIEN2k_13.1 compiled with gfortran. Elias -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ 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
Re: [Wien] C1 space group
I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this is an input error. So you can't run lstart with -13.5 Ry. When you run with the default -6 it tells you (among others ...): :WARNING: ORBITAL: 3S-10.873 -10.872 for Ga :WARNING: ORBITAL: 3P*-7.433-7.432 :WARNING: ORBITAL: 3P -7.167-7.165 and :WARNING: ORBITAL: 2P*-9.172-9.141 for P :WARNING: ORBITAL: 2P -9.104-9.074 So natural energies are either -8.0 (only Ga 3p), -10. (also P 2p) or -11. (also Ga 3s). And -10. or -11. does not give any leakage. On 03/14/2014 10:40 AM, Jinjan Ren wrote: Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL
[Wien] qtlup file is empty
Dear users I have done spin polarize calculation with spin orbit coupling for YbB6. The calculations are completed but YbB5.qtlup file is empty. Please help me what is the reason. 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
Re: [Wien] C1 space group
Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Best, Jinjun Ren 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy Peter Blaha wrote on 2014-03-14: I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this is an input error. So you can't run lstart with -13.5 Ry. When you run with the default -6 it tells you (among others ...): :WARNING: ORBITAL: 3S-10.873 -10.872 for Ga :WARNING: ORBITAL: 3P*-7.433-7.432 :WARNING: ORBITAL: 3P -7.167-7.165 and :WARNING: ORBITAL: 2P*-9.172-9.141 for P :WARNING: ORBITAL: 2P -9.104-9.074 So natural energies are either -8.0 (only Ga 3p), -10. (also P 2p) or -11. (also Ga 3s). And -10. or -11. does not give any leakage. On 03/14/2014 10:40 AM, Jinjan Ren wrote: Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -1.55 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES,
Re: [Wien] C1 space group
An alternative approach (not well documented in UG, perhaps not documented at all) with lstart is to use a number between 0.97 and 1.0 rather than an energy, e.g. x lstart SELECT XCPOT: recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96) 5: LSDA 11: WC-GGA (Wu-Cohen 2006) 19: PBEsol-GGA (Perdew etal. 2008) 19 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 .99 LSTART ENDS I use this sometimes, then look in case.outputst, case.in1_st to see which states have gone into the core. On Fri, Mar 14, 2014 at 8:07 AM, Jinjan Ren r...@uni-muenster.de wrote: Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Best, Jinjun Ren 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy Peter Blaha wrote on 2014-03-14: I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this is an input error. So you can't run lstart with -13.5 Ry. When you run with the default -6 it tells you (among others ...): :WARNING: ORBITAL: 3S-10.873 -10.872 for Ga :WARNING: ORBITAL: 3P*-7.433-7.432 :WARNING: ORBITAL: 3P -7.167-7.165 and :WARNING: ORBITAL: 2P*-9.172-9.141 for P :WARNING: ORBITAL: 2P -9.104-9.074 So natural energies are either -8.0 (only Ga 3p), -10. (also P 2p) or -11. (also Ga 3s). And -10. or -11. does not give any leakage. On 03/14/2014 10:40 AM, Jinjan Ren wrote: Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002
Re: [Wien] possible pressure-induced transition(find DeltaG)
On Thu, Mar 13, 2014 at 09:43:02PM -0700, MAHDI SALMANI HIRMAND wrote:
Dear Prof. Blaha,
I am studying possible pressure-induced transition for some compounds.
stefaan guide me how i can calculate Gibbs energy and find the pressure.
He told me you can easily calculated the enthalpy H=E+PV using
case.eosfit and case.eosfitb. Repeat for the second phase, and see
at which pressure the two enthalpy curves intersect.i did it
but the two enthalpy curves are almost the same and it is difficult
finding the position which two enthalpy curves intersect. usually
in paper they find difference of enthalpy energy from two phases and
therefore the pressure which in it DeltaG or DeltaH=0
This is appraching a tutorial. Mr. X, can you help me to do my
homework? I'm solving this difficult problem and there are not authomatic
tools. What can I do.
Answer: Try to learn a little.
QUESTION: how i can calculate Gibbs energy and find the pressure?
ASUMPTION: Do you already have The E(V) curve por several volumes.
POINTS: 1) In highly symmetrical phases the volume is directly related
to a lattice parameter and all internal positions of the atoms are fixed
by symmetry. Crystalographers would say the atoms are occupying Wykoff
positions of multiplicity 1.
2) In less symmetric phases there are other degrees of freedom. Let
us call them $\vec{x}$. If you have some formation on crystallography
(and the problem you are asking for is a crystallography problem). in
that systems you must solve the problem
$E(V) = \min_{\vec{x}}^{V=V_0} E(V,\vec{x})$
and build a table of E versus V. In all points keeping the SAME
crystallographic structure The same solid state phase.
Then introducing the effect of pressure is trivial. You decide it. If
p=10 GPa the Gibbs energy is:
G(p) = E(V) + pV
To reflect all the thermodynamic variables that influence the problem:
$G(p,T) = E(V(\vec{x})) + pV(\vec{x}) - TS(\vec{x})$
If you are interested in pressure-driven phase transitions you can assume
T=0~K. Of course, thermal effects are important. Peter Debje (Debye if
you follow the way he decided to write his name when travaling to US)
dis reseach on that and you can study the result of his research and
learn a little more looking for the seminal paper of the GIBBS code.
In fact, using the gibbs code you can transform the E(V) data in a
G(p,T) estimation. If you have the more complete E(V) + vibronic spectra
($\vec{x}$) you can use the gibbs2 code, ...
From the E(V) curve you can obtain parameters, like the bulk modulus.
Tn fact using the gibbs code you will have estimations of any
thermodynamic property for a single crystalline phase.
If the number of points you determine on the E(V) curve is large enough
you can even gain some knowledge on the statistical errors associated
to the thermodynamic properties.
Let me stop here. You can find about gibbs and gibbs2 in CPC (Comput Phys
Comm). An yoou can find some of the work done on the subject studying
a little about some of the PhD students that I've helped to form. In
the particular subject you want to transit:
Miguel Álvarez Blanco
(main person behind gibbs, death in his youth, but his work will live
for a LONG TIME)
in fact, the paper on the gibbs still code receive tens to hundreds of
citations every year since published in 2004.
Alberto Otero-de-la-Roza
(main person behind gibbs2, currently working in Canada)
If you are really interested on the subject of high pressure maybe the
activity of the Malta-Consolider project might be of your interest. The
project has ended the subvention of our government, but the activities
done are still visible in the web.
Regards,
Dr: Víctor Luaña
--
\|/
|^.^|
+---!OO--\_/--OO!--+---
!Dr.Víctor Luaña !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail: %%vic...@fluor.quimica.uniovi.es%% !
! phone: +34-985-103491 fax: +34-985-103125 !
+--+
GroupPage : http://azufre.quimica.uniovi.es/ (being reworked)
Instititional email: vlu...@uniovi.es
___
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Re: [Wien] C1 space group
Hi Laurence Marks: Thanks for your suggestions. Yes, when the Ry is set to be 1.0, there is no electrons leak out of MT-sphere. all the electron are in the core. but the calculation stop in the LAWP1. The error information, the .in1 file, and scf1 file are below. Error in LAPW1 Cholesky INFO = 6579 'SECLR4' - POTRF (Scalapack/LAPACK) failed. WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -92.43 0.001 STOP 1 10.30 0.000 CONT 1 1 -79.75 0.001 STOP 1 00.30 0.000 CONT 1 0 -10.57 0.001 STOP 1 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -92.43 0.001 STOP 1 10.30 0.000 CONT 1 1 -79.75 0.001 STOP 1 00.30 0.000 CONT 1 0 -10.57 0.001 STOP 1 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 0.30 10 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -92.43 0.001 STOP 1 10.30 0.000 CONT 1 1 -79.75 0.001 STOP 1 00.30 0.000 CONT 1 0 -10.57 0.001 STOP 1 10.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 20.30 0.000 CONT 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -152.84 0.001 STOP 1 00.30 0.000 CONT 1 0 -12.46 0.001 STOP 1 10.30 0.000 CONT 1 1 -8.80 0.001 STOP 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -37.54 0.001 STOP 1 10.30 0.000 CONT 1 0.303 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000
Re: [Wien] C1 space group
Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Is your case.struct really OK? Perhaps there is the usual bohr/angstrom confusion? If your atoms are incorrectly close to each other, setrmt will make inappropriately small spheres, with strong leakage as a consequence. Inspect your distances in case.outputnn, and compare with what you expect. Stefaan ___ 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
Re: [Wien] C1 space group
What are your sphere sizes. I got from my setrmt (and your cif): Ga(1.9), P(1.31) and O(1.45). I have not checked if the distances are ok. P-O distances can be pretty small, but in any case you should compare the distances listet in case.outputnn with distances in the ICSD (or in published papers). Another remark: If everything else is ok, this is only a warning, and the automatic setup will touch .lcore and perform a core-density superposition during scf, which should be fine for low lying states and small spheres (note, for a very accurate description of such deep semicore states one would need anyway a VERY large RKMAX). On 03/14/2014 02:07 PM, Jinjan Ren wrote: Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Best, Jinjun Ren 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy Peter Blaha wrote on 2014-03-14: I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this is an input error. So you can't run lstart with -13.5 Ry. When you run with the default -6 it tells you (among others ...): :WARNING: ORBITAL: 3S-10.873 -10.872 for Ga :WARNING: ORBITAL: 3P*-7.433-7.432 :WARNING: ORBITAL: 3P -7.167-7.165 and :WARNING: ORBITAL: 2P*-9.172-9.141 for P :WARNING: ORBITAL: 2P -9.104-9.074 So natural energies are either -8.0 (only Ga 3p), -10. (also P 2p) or -11. (also Ga 3s). And -10. or -11. does not give any leakage. On 03/14/2014 10:40 AM, Jinjan Ren wrote: Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL
[Wien] (no subject)
Dear All I am rung the scf for one of the compound, but it give me this error init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 5 Use old or new scheme (o/N) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.442121860 iix,iiy,iiz 3 3 2 33.91416 33.91416 36.832652000 ERROR !!! RMT( 1)=2.0 AND RMT( 1)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 2)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 3)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 3)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 4)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 4)=2.0 AND RMT( 5)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 4)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 ERROR !!! RMT( 5)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 6)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 6)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 7)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 7)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new EuN7Si4Yb.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.076u 0.012s 0:00.13 61.5% 0+0k 2008+752io 9pf+0w atom Z RMT-max RMT 1 70.0 0.00 0.00 2 63.0 0.00 0.00 3 14.0 1.40 1.40 4 14.0 1.41 1.40 5 7.0 1.65 1.62 6 7.0 1.62 1.62 7 7.0 1.79 1.62 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): With regards kkhan ___ 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
Re: [Wien] C1 space group
Dear Peter Blaha: My setrmt is Ga(1.86), P(1.28) and O(1.42). the distance is consistent with that in ICSD. since in the wien2k there is no C1c1 space group, I exchanged all the parameters tween b and c. And press yes in the x sgroup to take the C1c1 space group. By take any vale from -6 to 12, there is still core electron leaking out. Best, Jinjun Peter Blaha wrote on 2014-03-14: What are your sphere sizes. I got from my setrmt (and your cif): Ga(1.9), P(1.31) and O(1.45). I have not checked if the distances are ok. P-O distances can be pretty small, but in any case you should compare the distances listet in case.outputnn with distances in the ICSD (or in published papers). Another remark: If everything else is ok, this is only a warning, and the automatic setup will touch .lcore and perform a core-density superposition during scf, which should be fine for low lying states and small spheres (note, for a very accurate description of such deep semicore states one would need anyway a VERY large RKMAX). On 03/14/2014 02:07 PM, Jinjan Ren wrote: Dear Peter Blaha: Thank you very much for your email! What I have done is first xnn, x sgroup, select yes to accept the proposed C-centered monoclinic structure; and then x symmetry, copy struct_st, and finally x lstart . When I set default -6, yes it show the same as you wrote. But when I set the Ry value from -10 to -12, it always show the information below. there is still CORE electrons leak out of MT-sphere. Best, Jinjun Ren 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :WARNING: touch .lcore and run scf-cycle with core density superposition :WARNING: Or: rerun lstart with lower E-core separation energy Peter Blaha wrote on 2014-03-14: I hope that after x cif2struct you run setrmt case; copied the new struct file and x sgroup accepting the proposed C-centered monoclinic structure. instgen Then try: x lstart when you specify -13.5 Ry it does not continue, but repeats the question again, because lstart thinks this is an input error. So you can't run lstart with -13.5 Ry. When you run with the default -6 it tells you (among others ...): :WARNING: ORBITAL: 3S-10.873 -10.872 for Ga :WARNING: ORBITAL: 3P*-7.433-7.432 :WARNING: ORBITAL: 3P -7.167-7.165 and :WARNING: ORBITAL: 2P*-9.172-9.141 for P :WARNING: ORBITAL: 2P -9.104-9.074 So natural energies are either -8.0 (only Ga 3p), -10. (also P 2p) or -11. (also Ga 3s). And -10. or -11. does not give any leakage. On 03/14/2014 10:40 AM, Jinjan Ren wrote: Dear Wien2k user: When I set the Ry value from -6 to -13.5 in the wien2k calculation of Ga(PO3)3, there is always CORE electrons leak out of MT-sphere. The .in1_st file is below. And the structure file is enclosed. since in the space group of wien2k, there is no C1c1(9), I select Bb(9), and exchange all the values of a and c axis (including the a, c and the angle alfa, gamma in cell and the atomic parameters), . Thanks a lot! Best, Jinjun 7.00 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 1 0.30 0.000 CONT 1 1 -6.87 0.001 STOP 1 2 -1.09 0.002 CONT 1 2 0.30 0.000 CONT 1 0 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002 CONT 1 0 0.30 0.000 CONT 1 1 0.30 0.000 CONT 1 0.30 3 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 0 -0.79 0.002
Re: [Wien] (no subject)
99% probability is that you used positions with too low an accuracy or made some similar mistake as you have atoms which are 0.00113 au apart. On Fri, Mar 14, 2014 at 11:34 AM, kalsoom Khan kkkhan.qu...@yahoo.com wrote: Dear All I am rung the scf for one of the compound, but it give me this error init_lapw next is setrmt Automatic determination of RMTs. Please specify the desired RMT reduction compared to almost touching spheres. Typically, for a single calculation just hit enter, for force minimization use 1-5; for volume effects you may need even larger reductions. Enter reduction in % 5 Use old or new scheme (o/N) specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] DSTMAX: 20.442121860 iix,iiy,iiz 3 3 2 33.91416 33.9141636.832652000 ERROR !!! RMT( 1)=2.0 AND RMT( 1)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 2)=2.0 AND RMT( 2)=2.0 SUMS TO 4.0 GT NNN-DIST= 0.00113 ERROR !!! RMT( 3)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 3)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 4)=2.0 AND RMT( 6)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 4)=2.0 AND RMT( 5)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 4)=2.0 AND RMT( 7)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 ERROR !!! RMT( 5)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.24825 ERROR !!! RMT( 6)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.20152 ERROR !!! RMT( 6)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.23827 ERROR !!! RMT( 7)=2.0 AND RMT( 3)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.52304 ERROR !!! RMT( 7)=2.0 AND RMT( 4)=2.0 SUMS TO 4.0 GT NNN-DIST= 3.66786 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file NN created a new EuN7Si4Yb.struct_nn file NN created a new CASE.STRUCT_NN FILE 0.076u 0.012s 0:00.13 61.5% 0+0k 2008+752io 9pf+0w atom Z RMT-max RMT 1 70.0 0.00 0.00 2 63.0 0.00 0.00 3 14.0 1.40 1.40 4 14.0 1.41 1.40 5 7.0 1.65 1.62 6 7.0 1.62 1.62 7 7.0 1.79 1.62 Do you want to accept these radii; discard them; or rerun setRmt (a/d/r): With regards kkhan -- Professor Laurence Marks Department of
Re: [Wien] possible pressure-induced transition(find DeltaG)
On Fri, Mar 14, 2014 at 09:29:27AM +0100, Stefaan Cottenier wrote: This is a typical numerical annoyance -- the enthalpy curves of both phases are shallowly intersecting. And plotting the difference as a function of pressure is tricky because you don't have the same pressure grid for both phases. However, as you have all parameters of the (Birch-)Murnaghan equation at this stage, you can find the volume and the energy at any given pressure (for the Murnaghan equation, you even have the analytical expression at Wikipedia -- http://en.wikipedia.org/wiki/Murnaghan_equation_of_state). And therefore also the enthalpy at that pressure. Hence, you can construct the enthalpies for both phases on the same pressure grid. Stefaan Stefaan, Murnaghan, Birch-Murnaghan, Poirier-Tarantola, ... There is a huge unmber of EOS that can be analyzed simultaneously. This is examined in the code named asturfit, an octave package published in CPC (Comput. Phys. Commun. 182(2011)1708) doi:10.1016/j.cpc.2011.04.016. Regards, Dr. Víctor Luaña -- \|/ |^.^| +---!OO--\_/--OO!--+--- !Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: %%vic...@fluor.quimica.uniovi.es%% ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) Instititional email: vlu...@uniovi.es ___ 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] question about difference charge density plot
Dear all, I'm a new user of wien2k/Q.E. Recently I am trying to analyze the difference charge density plots (crystal density minus the superposed atomic densities) for Gd5Ge4 compound. I got 2D plot via xcrysden utility. But i am troubling to analyze the plots. By using color thermo- meter what can we conformed?. i.e if the value is negative/positive or even zero means what? I want to know the flow from where to where? Is it from lower electronegativity element to higher electronegativity element? How can we conform the type of bonding between them (ionic, covalent and metallic bonding) from these plots? Any help will be appreciated! Thank you in advance. Romeda Bhavnagar University Bhavnagar 364002 Gujarat, India ___ 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
