Re: [Wien] C1 space group
As I told you before, the core-leakage is just a warning, because the core-superposition will take care of this (if it happens for low-E states due to very small spheres (as in this phosphate). I suggest you use either -8 or -10. You can compare calculations for either setting Am 14.03.2014 17:40, schrieb Jinjan Ren: 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :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).-- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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 : Thank you very much for your email. I have tried the value of -10. But in the first cycle of calculation, the calculation stop due to error in lawp2. I set R-MT*K-MAX =7. How big do you think I should set this value? if it is too big the calculation will take too long. there are 39 different atoms in this calculation. Best, jinjun Ren Peter Blaha wrote on 2014-03-16: As I told you before, the core-leakage is just a warning, because the core-superposition will take care of this (if it happens for low-E states due to very small spheres (as in this phosphate). I suggest you use either -8 or -10. You can compare calculations for either setting Am 14.03.2014 17:40, schrieb Jinjan Ren: 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 :WARNING: 0.117 PCORE electrons leak out of MT-sphere :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).-- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at - ___ 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.htm l ___ 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
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
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] 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
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] C1 space group
Dear Jinjun, Very probably the problem will not concern some Wien2k feature, but your local computer. I did the same you described on my computer and I have got the structure file in w2web StructGen, (change the title) and save structure. In attachment, I enclose the structure as viewed in XCrysDen. With best regards Tomas Dear Tomas Kana: Thanks for your suggestions. I will try it. But I have another question. In the set up of the crystalline structure, I tried to directly upload the crystalline file. see bellow: Use cif2struct to convert a cif file: (e.g. from the Inorganic crystal structure database) Select one of the following cif files: Ga(PO3)3.cif to convert a txt file: (for input definition see UG: cif2struct) I have select the file and pressed use selected cif/text but nothing happen. The crystalline structure cannot be directly set up through the .cif file. Could you kindly tell me what's problem? The cif file is enclosed. Thanks a lot! Best Jinjun Ren Tomas Kana wrote on 2014-03-11: Dear Jinjan Ren I think that your angle alpha should be definitely 90 degrees. The space group No. 9 in w2web editor has two possible settings. You find them if you specify 9_Bb in Lattice Type checkbox and click the link Spacegroups from Bilbao Cryst Server just right from that checkbox. i) unique axis b (given in older publications) and ii) unique axis c, used now preferably by Wien2k. In first case, your angle beta should be diferrent from 90 degrees, in case ii), the angle gamma should be diferrent from 90 degrees. You may proceed giving first a simple P lattice with beta angle diferrent from 90 degrees and give all your atoms in positions given in the unique b-axis setting according to the description given in the link of Spacegroups from Bilbao Cryst Server. Simple running init_lapw should offer you the same structure given as monoclinic CXZ structure in the setting of unique axis c (it means gamma different from 90 degrees). With best regards Tomas Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 11. 3. 2014 15:23:25 P#345;edm#283;t: [Wien] C1 space group Dear wien2k user: I have a problem in the space group selection. the space group in my crystalline file is C1c1(9). However in the wien2k space group there is no such director. So I transfer the C1c1(9) into Bb(9) and do the calculation. But the following error happen: error: alpha = 126.90 and not equal 90. Exiting now. error: alpha = 126.90 and not equal 90. Exiting now. diff: w2k.outputsgroup: No such file or directory diff: w2k.outputsgroup1: No such file or directory error: alpha = 126.90 and not equal 90. Exiting now. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup -set-TOL=0.1 failed Could you help me find this problem? Thanks a lot! Best, Jinjun ren My transfer file is: Setting Transformation Initial structure Initial Setting: C1c1 (9)9 13.006 18.9150 9.3105 90. 126.9000 90. 39 Ga 1 4a 0.249090 0.244410 -0.001150 Ga 2 4a 0.230360 0.079730 0.467990 Ga 3 4a 0.728190 0.911670 0.464630 P 1 4a 0.604000 0.695580 0.164000 P 2 4a 0.602800 0.636030 0.657900 P 3 4a 0.504600 0.853100 0.756200 P 4 4a 0.877000 0.801860 0.813200 P 5 4a 0.880100 0.862280 0.311300 P 6 4a -0.020200 0.315290 0.214500 P 7 4a 0.965700 0.018270 0.695000 P 8 4a 0.587300 0.027560 0.131300 P 9 4a 0.363800 1.031140 0.287100 O 1 4a 0.578900 0.10 0.204800 O 2 4a 0.949300 0.476400 0.442600 O 3 4a 0.254500 -0.053200 -0.212500 O 4 4a 0.329000 -0.001300 -0.383700 O 5 4a 0.391200 0.177400 0.089500 O 6 4a 0.015600 0.262100 0.117600 O 7 4a 0.776300 0.789300 0.837700 O 8 4a 0.603900 -0.031000 0.248900 O 9 4a -0.136900 -0.022000 -0.465400 O 10 4a -0.107600 0.368300 0.080700 O 11 4a -0.226400 0.137700 -0.173300 O 12 4a 0.005300 0.074600 0.610700 O 13 4a 0.135400 0.163400 0.332800 O 14 4a 0.685900 0.034700 0.098700 O 15 4a 0.013600 0.144500 0.002500 O 16 4a -0.146100 0.141600 0.187100 O 17 4a -0.101600 0.061700 -0.238600 O 18 4a 0.097500 0.340200 0.388400 O 19 4a 0.216800 0.211800 0.166400 O 20 4a 0.143900 0.169000 0.830400 O 21 4a 0.014600 0.190100 0.500700 O 22 4a -0.103700 0.270600 0.251000 O 23 4a 0.601700 0.194700 0.404200 O 24 4a 0.462700 0.094600 0.345800 O 25 4a 0.205600 -0.110900 0.145900 O 26 4a 0.075900 -0.019400 -0.150700 O 27 4a -0.128700 0.189200 -0.314700 Final structure Final Setting: Bb11 (9)9 #Bb11 18.9150 9.3105 13.0060 126.90 90.00 90.00 39 Ga 1 - 0.244410 -0.001150 0.249090 Ga 2 - 0.079730 0.467990 0.230360 Ga 3 - 0.911670 0.464630 0.728190 P 1 - 0.695580 0.164000 0.604000 P 2 - 0.636030 0.657900 0.602800 P 3 - 0.853100 0.756200 0.504600 P 4 - 0.801860 0.813200 0.877000 P 5 - 0.862280 0.311300 0.880100 P 6 - 0.315290 0.214500 -0.020200 P 7 - 0.018270 0.695000 0.965700 P 8 - 0.027560
Re: [Wien] C1 space group
Dear Jinjan Ren I think that your angle alpha should be definitely 90 degrees. The space group No. 9 in w2web editor has two possible settings. You find them if you specify 9_Bb in Lattice Type checkbox and click the link Spacegroups from Bilbao Cryst Server just right from that checkbox. i) unique axis b (given in older publications) and ii) unique axis c, used now preferably by Wien2k. In first case, your angle beta should be diferrent from 90 degrees, in case ii), the angle gamma should be diferrent from 90 degrees. You may proceed giving first a simple P lattice with beta angle diferrent from 90 degrees and give all your atoms in positions given in the unique b-axis setting according to the description given in the link of Spacegroups from Bilbao Cryst Server. Simple running init_lapw should offer you the same structure given as monoclinic CXZ structure in the setting of unique axis c (it means gamma different from 90 degrees). With best regards Tomas Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 11. 3. 2014 15:23:25 Předmět: [Wien] C1 space group Dear wien2k user: I have a problem in the space group selection. the space group in my crystalline file is C1c1(9). However in the wien2k space group there is no such director. So I transfer the C1c1(9) into Bb(9) and do the calculation. But the following error happen: error: alpha = 126.90 and not equal 90. Exiting now. error: alpha = 126.90 and not equal 90. Exiting now. diff: w2k.outputsgroup: No such file or directory diff: w2k.outputsgroup1: No such file or directory error: alpha = 126.90 and not equal 90. Exiting now. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup -set-TOL=0.1 failed Could you help me find this problem? Thanks a lot! Best, Jinjun ren My transfer file is: Setting Transformation Initial structure Initial Setting: C1c1 (9)9 13.006 18.9150 9.3105 90. 126.9000 90. 39 Ga 1 4a 0.249090 0.244410 -0.001150 Ga 2 4a 0.230360 0.079730 0.467990 Ga 3 4a 0.728190 0.911670 0.464630 P 1 4a 0.604000 0.695580 0.164000 P 2 4a 0.602800 0.636030 0.657900 P 3 4a 0.504600 0.853100 0.756200 P 4 4a 0.877000 0.801860 0.813200 P 5 4a 0.880100 0.862280 0.311300 P 6 4a -0.020200 0.315290 0.214500 P 7 4a 0.965700 0.018270 0.695000 P 8 4a 0.587300 0.027560 0.131300 P 9 4a 0.363800 1.031140 0.287100 O 1 4a 0.578900 0.10 0.204800 O 2 4a 0.949300 0.476400 0.442600 O 3 4a 0.254500 -0.053200 -0.212500 O 4 4a 0.329000 -0.001300 -0.383700 O 5 4a 0.391200 0.177400 0.089500 O 6 4a 0.015600 0.262100 0.117600 O 7 4a 0.776300 0.789300 0.837700 O 8 4a 0.603900 -0.031000 0.248900 O 9 4a -0.136900 -0.022000 -0.465400 O 10 4a -0.107600 0.368300 0.080700 O 11 4a -0.226400 0.137700 -0.173300 O 12 4a 0.005300 0.074600 0.610700 O 13 4a 0.135400 0.163400 0.332800 O 14 4a 0.685900 0.034700 0.098700 O 15 4a 0.013600 0.144500 0.002500 O 16 4a -0.146100 0.141600 0.187100 O 17 4a -0.101600 0.061700 -0.238600 O 18 4a 0.097500 0.340200 0.388400 O 19 4a 0.216800 0.211800 0.166400 O 20 4a 0.143900 0.169000 0.830400 O 21 4a 0.014600 0.190100 0.500700 O 22 4a -0.103700 0.270600 0.251000 O 23 4a 0.601700 0.194700 0.404200 O 24 4a 0.462700 0.094600 0.345800 O 25 4a 0.205600 -0.110900 0.145900 O 26 4a 0.075900 -0.019400 -0.150700 O 27 4a -0.128700 0.189200 -0.314700 Final structure Final Setting: Bb11 (9)9 #Bb11 18.9150 9.3105 13.0060 126.90 90.00 90.00 39 Ga 1 - 0.244410 -0.001150 0.249090 Ga 2 - 0.079730 0.467990 0.230360 Ga 3 - 0.911670 0.464630 0.728190 P 1 - 0.695580 0.164000 0.604000 P 2 - 0.636030 0.657900 0.602800 P 3 - 0.853100 0.756200 0.504600 P 4 - 0.801860 0.813200 0.877000 P 5 - 0.862280 0.311300 0.880100 P 6 - 0.315290 0.214500 -0.020200 P 7 - 0.018270 0.695000 0.965700 P 8 - 0.027560 0.131300 0.587300 P 9 - 1.031140 0.287100 0.363800 O 1 - 0.10 0.204800 0.578900 O 2 - 0.476400 0.442600 0.949300 O 3 - -0.053200 -0.212500 0.254500 O 4 - -0.001300 -0.383700 0.329000 O 5 - 0.177400 0.089500 0.391200 O 6 - 0.262100 0.117600 0.015600 O 7 - 0.789300 0.837700 0.776300 O 8 - -0.031000 0.248900 0.603900 O 9 - -0.022000 -0.465400 -0.136900 O 10 - 0.368300 0.080700 -0.107600 O 11 - 0.137700 -0.173300 -0.226400 O 12 - 0.074600 0.610700 0.005300 O 13 - 0.163400 0.332800 0.135400 O 14 - 0.034700 0.098700 0.685900 O 15 - 0.144500 0.002500 0.013600 O 16 - 0.141600 0.187100 -0.146100 O 17 - 0.061700 -0.238600 -0.101600 O 18 - 0.340200 0.388400 0.097500 O 19 - 0.211800 0.166400 0.216800 O 20 - 0.169000 0.830400 0.143900 O 21 - 0.190100 0.500700 0.014600 O 22 - 0.270600 0.251000 -0.103700 O 23 - 0.194700 0.404200 0.601700 O 24 - 0.094600 0.345800 0.462700 O 25 - -0.110900 0.145900 0.205600 O 26 - -0.019400 -0.150700 0.075900 O 27 - 0.189200 -0.314700 -0.128700 Transformation matrix (P, p): b,c,a; 0,0,0 Matrix form: (P, p) = [ 0 0 1 ] [ 0] [ 1 0 0 ] [ 0] [ 0 1 0 ] [ 0] ___ Wien mailing
Re: [Wien] C1 space group
Dear Tomas Kana: Thanks for your suggestions. I will try it. But I have another question. In the set up of the crystalline structure, I tried to directly upload the crystalline file. see bellow: Use cif2struct to convert a cif file: (e.g. from the Inorganic crystal structure database) Select one of the following cif files: Ga(PO3)3.cif to convert a txt file: (for input definition see UG: cif2struct) I have select the file and pressed use selected cif/text but nothing happen. The crystalline structure cannot be directly set up through the .cif file. Could you kindly tell me what's problem? The cif file is enclosed. Thanks a lot! Best Jinjun Ren Tomas Kana wrote on 2014-03-11: Dear Jinjan Ren I think that your angle alpha should be definitely 90 degrees. The space group No. 9 in w2web editor has two possible settings. You find them if you specify 9_Bb in Lattice Type checkbox and click the link Spacegroups from Bilbao Cryst Server just right from that checkbox. i) unique axis b (given in older publications) and ii) unique axis c, used now preferably by Wien2k. In first case, your angle beta should be diferrent from 90 degrees, in case ii), the angle gamma should be diferrent from 90 degrees. You may proceed giving first a simple P lattice with beta angle diferrent from 90 degrees and give all your atoms in positions given in the unique b-axis setting according to the description given in the link of Spacegroups from Bilbao Cryst Server. Simple running init_lapw should offer you the same structure given as monoclinic CXZ structure in the setting of unique axis c (it means gamma different from 90 degrees). With best regards Tomas Komu: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Datum: 11. 3. 2014 15:23:25 P#345;edm#283;t: [Wien] C1 space group Dear wien2k user: I have a problem in the space group selection. the space group in my crystalline file is C1c1(9). However in the wien2k space group there is no such director. So I transfer the C1c1(9) into Bb(9) and do the calculation. But the following error happen: error: alpha = 126.90 and not equal 90. Exiting now. error: alpha = 126.90 and not equal 90. Exiting now. diff: w2k.outputsgroup: No such file or directory diff: w2k.outputsgroup1: No such file or directory error: alpha = 126.90 and not equal 90. Exiting now. 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /root/w2k/sgroup -wi w2k.struct -wo w2k.struct_sgroup -set-TOL=0.1 failed Could you help me find this problem? Thanks a lot! Best, Jinjun ren My transfer file is: Setting Transformation Initial structure Initial Setting: C1c1 (9)9 13.006 18.9150 9.3105 90. 126.9000 90. 39 Ga 1 4a 0.249090 0.244410 -0.001150 Ga 2 4a 0.230360 0.079730 0.467990 Ga 3 4a 0.728190 0.911670 0.464630 P 1 4a 0.604000 0.695580 0.164000 P 2 4a 0.602800 0.636030 0.657900 P 3 4a 0.504600 0.853100 0.756200 P 4 4a 0.877000 0.801860 0.813200 P 5 4a 0.880100 0.862280 0.311300 P 6 4a -0.020200 0.315290 0.214500 P 7 4a 0.965700 0.018270 0.695000 P 8 4a 0.587300 0.027560 0.131300 P 9 4a 0.363800 1.031140 0.287100 O 1 4a 0.578900 0.10 0.204800 O 2 4a 0.949300 0.476400 0.442600 O 3 4a 0.254500 -0.053200 -0.212500 O 4 4a 0.329000 -0.001300 -0.383700 O 5 4a 0.391200 0.177400 0.089500 O 6 4a 0.015600 0.262100 0.117600 O 7 4a 0.776300 0.789300 0.837700 O 8 4a 0.603900 -0.031000 0.248900 O 9 4a -0.136900 -0.022000 -0.465400 O 10 4a -0.107600 0.368300 0.080700 O 11 4a -0.226400 0.137700 -0.173300 O 12 4a 0.005300 0.074600 0.610700 O 13 4a 0.135400 0.163400 0.332800 O 14 4a 0.685900 0.034700 0.098700 O 15 4a 0.013600 0.144500 0.002500 O 16 4a -0.146100 0.141600 0.187100 O 17 4a -0.101600 0.061700 -0.238600 O 18 4a 0.097500 0.340200 0.388400 O 19 4a 0.216800 0.211800 0.166400 O 20 4a 0.143900 0.169000 0.830400 O 21 4a 0.014600 0.190100 0.500700 O 22 4a -0.103700 0.270600 0.251000 O 23 4a 0.601700 0.194700 0.404200 O 24 4a 0.462700 0.094600 0.345800 O 25 4a 0.205600 -0.110900 0.145900 O 26 4a 0.075900 -0.019400 -0.150700 O 27 4a -0.128700 0.189200 -0.314700 Final structure Final Setting: Bb11 (9)9 #Bb11 18.9150 9.3105 13.0060 126.90 90.00 90.00 39 Ga 1 - 0.244410 -0.001150 0.249090 Ga 2 - 0.079730 0.467990 0.230360 Ga 3 - 0.911670 0.464630 0.728190 P 1 - 0.695580 0.164000 0.604000 P 2 - 0.636030 0.657900 0.602800 P 3 - 0.853100 0.756200 0.504600 P 4 - 0.801860 0.813200 0.877000 P 5 - 0.862280 0.311300 0.880100 P 6 - 0.315290 0.214500 -0.020200 P 7 - 0.018270 0.695000 0.965700 P 8 - 0.027560 0.131300 0.587300 P 9 - 1.031140 0.287100 0.363800 O 1 - 0.10 0.204800 0.578900 O 2 - 0.476400 0.442600 0.949300 O 3 - -0.053200 -0.212500 0.254500 O 4 - -0.001300 -0.383700 0.329000 O 5 - 0.177400 0.089500 0.391200 O 6 - 0.262100 0.117600 0.015600 O 7 - 0.789300 0.837700 0.776300 O
