Re: [Wien] lapwdm error in runsp_c_lapw -so -orb
Please note, we do not recommend to use -orbdu . Did you run initso_lapw (with spin-polarization !!) and accepted eventually the newly generated struct file ??? SO + spin-plo. may lower symmetry. (The "ipass" message indicates to me that you still have very high symmetry) Am 02.11.2013 02:48, schrieb Gavin Abo: In the case.outputdmup file that I received from you, you have: symm. operation2 so-det= 0.000E+000 The "stop error" here is because it was caught by the following check statement in SRC_lapwdm/sym.f: if (abs(1.-abs(det(i))).gt.1d-2) then write(6,*)'symm. operation ',i,' so-det=',det(i) STOP end if I don't know the reasoning behind the check that might give insight into a solution. Maybe someone else more familiar with the so-det will comment. On 11/1/2013 5:19 AM, inukai manabu wrote: Dear users, I have encountered an error, when I run a calculation with the following command: - runsp_c_lapw -so -orb -i 1 -NI - runsp_c_lapw -so -orbdu -i 1 -NI - > stop error > lapwdm -up -so -c (20:24:07) 0.013u 0.003s 0:00.01 100.0% 0+0k 0+32io 0pf+0w 293.138u 7.564s 1:32.55 324.8% 0+0k 0+18760io 0pf+0w 0.4166282726986301583.858271652641584.10827166790 > lapw2 -c -up -so (20:22:35) WARNING: EF not accurate, new emin,emax,NE-min,NE-max 0.416628272687763 > lapwso -up -c -orb (20:17:07) 489.129u 23.690s 5:27.07 156.7% 0+0k 0+3635432io 0pf+0w copy Cd6Yb.vectorup to Cd6Yb.vectordn 228.674u 12.790s 1:37.37 247.9% 0+0k 0+1364784io 0pf+0w > lapw1 -c -up(20:15:25) IPASS set to 1 in lopw.f > lapw0(20:14:20) 64.412u 0.525s 1:05.15 99.6% 0+0k 0+29200io 0pf+0w I use WIEN2k ver. 12 on CentOS 6 x86_64. Best Regards, M. Inukai ___ 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 -- - 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
[Wien] Refenence for LSDA functional
Respected Sir I am using the latest version of WIEN2k_13.1 code. There are different option for exchange correlation functional. I want to know the reference for the LSDA functional implemented in this code. Thanks and regards. Dr. Sonu Sharma IIT Mandi (H.P.) 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
Re: [Wien] Refenence for LSDA functional
indxc=5 corresponds to LSDA with Dirac for exchange and PW92 [J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)] for correlation. On Sat, 2 Nov 2013, sonusha...@iitmandi.ac.in wrote: Respected Sir I am using the latest version of WIEN2k_13.1 code. There are different option for exchange correlation functional. I want to know the reference for the LSDA functional implemented in this code. Thanks and regards. Dr. Sonu Sharma IIT Mandi (H.P.) 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 ___ 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] (no subject)
I want to do a optimization for a compound LaO2 phase orthorhombic space groupe pnma-62 please help me to find the position ( internal parameters).___ 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] hyperfine parameters
Dear all Wien2k users I want to investigate the hyperfine parameters, such as isomer shift (IS), magenetic hyperfine fields (Bcontact,Borb,Bdip), quadrupole splitting (eQVzz). However, in my result, I only find the quantities of EFG and HFF in case.scfm. I also need Borb, Bdip quantities, can someone tell me how to find these quantities in my output files? Maybe my calculation process of hyperfine parameters are wrong ( I add the file case.indm, case.inorb and case.indipan to run SCF calculation ), I need someone give me details about how to calculate these hyperfine parameters, thank you very much ! cevo4.indm -9. Emin cutoff energy 1 number of atoms for which density matrix is calculated 1 1 3 index of 1st atom, number of L's, L1 3 3 (5) r-index, (l,s)index cevo4.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.44 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 cevo4.indipan 160. 0 Rmax (a.u.); iprint 0.69446 magnetic moment of 1st atom (:MMI001) 0.03387 magnetic moment of 2nd atom (:MMI002) 0.01272 magnetic moment of 3nd atom (:MMI003) 0.00907 magnetic moment of 4nd atom (:MMI004) 1077.1Volume of unit cell (:VOL) 2 ndir 1. 0. 0.1st direction of magnetic moment 0. 0. 1.2nd direction of magnetic moment best regard ___ 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] SELECT or QTL-B error for Al(111) slab
Dear all, I am doing a scf calculation of Al(111) slab of 61 Al monolayers. Everytime when I use the default in1, inm files, the job stops at the second iteration at lapw2 due to QTL-B problem for s orbital of the top and bottom surface Al atoms. I guess the charge density flucates too much. I tried to change the linerization energy of the two surface Al atom to be lower than the inside Al atoms. So I changed the mixing parameter to be 0.01 or less. Even though I use very small mixing parameter, but the job still stops at lapw1 due to the SELECT error in the third iteration. I still can observe that the charge flucations too large. I also tried to add Al 4s orbital and 3d orbital into the exceptions in file case.in1, but all do not work as I expected. Surpringly when I use thinner Al slab, say, 12 monolayer, the scf calculation moves smoothly with all default input files. Could anyone help with this? thanks a lot in advance. wenmei Institute of Physics, Chinese Academy of Sciences Beijing, China The following is my struct file. = xyz2struct H LATTICE,NONEQUIV.ATOMS: 31 164 P-3m1 MODE OF CALC=RELA 5.398400 5.398400302.261250 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0.06251964 MULT= 2 ISPLIT= 4 -1: X=0. Y=0. Z=0.93748036 Al1NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0. Z=0.15001571 MULT= 2 ISPLIT= 4 -2: X=0. Y=0. Z=0.84998429 Al2NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0. Y=0. Z=0.23751178 MULT= 2 ISPLIT= 4 -3: X=0. Y=0. Z=0.76248822 Al3NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0. Y=0. Z=0.32500785 MULT= 2 ISPLIT= 4 -4: X=0. Y=0. Z=0.67499215 Al4NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0. Y=0. Z=0.41250392 MULT= 2 ISPLIT= 4 -5: X=0. Y=0. Z=0.58749608 Al5NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0. Y=0. Z=0.5000 MULT= 1 ISPLIT= 4 Al6NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -7: X=0. Y=0. Z=0.54374804 MULT= 2 ISPLIT= 4 -7: X=0. Y=0. Z=0.45625196 Al7NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -8: X=0. Y=0. Z=0.63124410 MULT= 2 ISPLIT= 4 -8: X=0. Y=0. Z=0.36875590 Al8NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -9: X=0. Y=0. Z=0.71874019 MULT= 2 ISPLIT= 4 -9: X=0. Y=0. Z=0.28125981 Al9NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -10: X=0. Y=0. Z=0.80623625 MULT= 2 ISPLIT= 4 -10: X=0. Y=0. Z=0.19376375 Al10 NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -11: X=0. Y=0. Z=0.89373232 MULT= 2 ISPLIT= 4 -11: X=0. Y=0. Z=0.10626768 Al11 NPT= 781 R0=0.1000 RMT=2. Z: 13.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 AT
Re: [Wien] hyperfine parameters
I want to investigate the hyperfine parameters, such as isomer shift (IS), magenetic hyperfine fields (Bcontact,Borb,Bdip), quadrupole splitting (*e*QVzz). However, in my result, I only find the quantities of EFG and HFF in case.scfm. I also need Borb, Bdip quantities, can someone tell me how to find these quantities in my output files? Maybe my calculation process of hyperfine parameters are wrong ( I add the file case.indm, case.inorb and case.indipan to run SCF calculation ), I need someone give me details about how to calculate these hyperfine parameters, thank you very much ! Have a look at http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/hyperfine-interactions.pdf where you will find all of these properties discussed, always followed by a slide about 'how to do it in wien2k' (including references to the relevant sections of the usersguide). That will probably answer most of your questions. 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
