Re: [Wien] Which notation for the spin direction in hexagonal structure
Thanks Dr Xavier for your quick reply After typing the command : initso_lapw I got this error algerien1970@linux-1h0d:~/Bureau/NiS> initso_lapw The file NiS.in2c has been generated automatically >Please select the direction of the moment ( h k l ) (For R-lattice in R coordinates)(default 0 0 1): 001 atom 1 is Ni1 atom 2 is Ni2 atom 3 is S 1 Select atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without blanks) for which you would NOT like to add SO interaction (default none, just press "enter" ): For large spin orbit effects it might be necessary to include many more eigenstates from lapw1 by increasing EMAX in case.in1(c). >Please enter EMAX(default 5.0 Ryd): The radial basis set for heavy atoms with p-semicore states is very limited. One can improve this by adding RLOs. Note: you MUST NOT add RLOs for atoms like oxygen, therefore the default is set to NONE >Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N cat: .ieds: Aucun fichier ou dossier de ce type Check the generated NiS.inso file (RLOs,...) Check the generated NiS.in1 file (Emax at the bottom of the file) In spinpolarized case SO may reduce symmetry. The program symmetso dedects the proper symmetry and creates new struct and input files. (Note, equivalent atoms could become inequivalent in some cases). Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/algerien1970/Bureau/NiS/NiS.inso Image PCRoutineLine Source symmetso 0044269A Unknown Unknown Unknown symmetso 00440297 Unknown Unknown Unknown symmetso 00403174 MAIN__ 68 symmetso.f symmetso 00402B06 Unknown Unknown Unknown libc.so.6 2B6AAA165B05 Unknown Unknown Unknown symmetso 004029F9 Unknown Unknown Unknown 0.000u 0.003s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/algerien1970/soft/wien2k/symmetso symmetso.def failed A new structure for SO calculations has been created (_so). If you commit it will create new NiS.struct, in1(c), in2c, inc, clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous calculations) NOTE: Files for -orb (NiS.indm(c),inorb,dmatup/dn) must be adapted manually Do you want to use the new structure for SO calculations ? (y/N) How to solve this problem I will be very grateful -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Which notation for the spin direction in hexagonal structure
Dear Colleague The notation is with three indices. It will be along the directions defined in your case.struct file. In other words, if you put 0 0 1, it will be along the c-axis of your case.struct file. Best Regards Xavier Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit : Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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] Which notation for the spin direction in hexagonal structure
Dear Wien2k users I want to introduce the spin-orbit coupling in my calculation for a hexagonal structure. Would you inform me which notation should we use to introduce the spin direction : that of 3 indicesor that of 4 indices. NB: The spin direction for my case is the z direction Best regards -- Mr: A.Reggad Laboratoire de Génie Physique Université Ibn Khaldoun - Tiaret Algerie ___ 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 LAPW2DM with GGA+U and SOC
You did not run initso properly (with spin-polarization). You must accept the suggested modifications. A spin-polarized calc with SO cannot have 48 symmetry operations. Am 09.10.2016 um 03:06 schrieb Wen Fong Goh: Hi, when I do runsp_lapw -orb -so -cc 0.01, I got an error message in case.uplapwdm file: Error in LAPW2DM. Not sure when went wrong. lapw0 (23:45:22) 3.6u 0.0s 0:03.77 97.0% 0+0k 33408+1536io 21pf+0w orb -up (23:45:26) 0.0u 0.0s 0:00.05 0.0% 0+0k 2368+40io 3pf+0w orb -dn (23:45:26) 0.0u 0.0s 0:00.01 0.0% 0+0k 168+40io 0pf+0w lapw1 -up (23:45:26) 123.2u 1.6s 2:05.39 99.5% 0+0k 31672+1784960io 33pf+0w lapw1 -dn (23:47:32) 123.7u 1.5s 2:05.53 99.8% 0+0k 584+1782000io 0pf+0w lapwso -up -orb (23:49:38) 316.9u 1.7s 5:20.85 99.3% 0+0k 3564952+3588112io 12pf+0w lapw2 -up-c -so (23:54:59) 24.5u 1.1s 0:26.38 97.4% 0+0k 180+4280io 5pf+0w lapw2 -dn-c -so (23:55:25) 24.4u 1.0s 0:26.19 97.6% 0+0k 1790264+4248io 0pf+0w lapwdm -up -c -so (23:55:52) 0.0u 0.0s 0:00.11 54.5% 0+0k 2688+32io 3pf+0w stop error Here's the case.struct, case.indm(c), case.inorb(c) and case.inso to reproduce to error. case.struct Eu3BiAs P LATTICE,NONEQUIV.ATOMS: 3 221 Pm-3m MODE OF CALC=RELA unit=bohr 12.684500 12.684500 12.684500 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Bi1NPT= 781 R0=0.0500 RMT= 2.5 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM 2: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 2 As1NPT= 781 R0=0.5000 RMT= 2.5 Z: 33.0 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=0.5000 Z=0.5000 MULT= 3 ISPLIT=-2 -3: X=0.5000 Y=0. Z=0.5000 -3: X=0.5000 Y=0.5000 Z=0. Eu1NPT= 781 R0=0.1000 RMT= 2.5 Z: 63.0 LOCAL ROT MATRIX:0.000 0.000 1.000 0.000 1.000 0.000 -1.000 0.000 0.000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0. 0-1 0 0. 0 0 1 0. 2 -1 0 0 0. 0 1 0 0. 0 0-1 0. 3 1 0 0 0. 0-1 0 0. 0 0-1 0. 4 0 0 1 0. 1 0 0 0. 0 1 0 0. 5 0 0 1 0. -1 0 0 0. 0-1 0 0. 6 0 0-1 0. -1 0 0 0. 0 1 0 0. 7 0 0-1 0. 1 0 0 0. 0-1 0 0. 8 0 1 0 0. 0 0 1 0. 1 0 0 0. 9 0-1 0 0. 0 0 1 0. -1 0 0 0. 10 0 1 0 0. 0 0-1 0. -1 0 0 0. 11 0-1 0 0. 0 0-1 0. 1 0 0 0. 12 0 1 0 0. 1 0 0 0. 0 0-1 0. 13 0-1 0 0. -1 0 0 0. 0 0-1 0. 14 0 1 0 0. -1 0 0 0. 0 0 1 0. 15 0-1 0 0. 1 0 0 0. 0 0 1 0. 16 1 0 0 0. 0 0 1 0. 0-1 0 0. 17 -1 0 0 0. 0 0 1 0. 0 1 0 0. 18 -1 0 0 0. 0 0-1 0. 0-1 0 0. 19 1 0 0 0. 0 0-1 0. 0 1 0 0. 20 0 0 1 0. 0 1 0 0. -1 0 0 0. 21 0 0 1 0. 0-1 0 0. 1 0 0 0. 22 0 0-1 0. 0 1 0 0. 1 0 0 0. 23 0 0-1 0. 0-1 0 0. -1 0 0 0. 24 -1 0 0 0. 0-1 0 0. 0 0-1 0. 25 1 0 0 0. 0 1 0 0. 0 0-1 0. 26 1 0 0 0. 0-1 0 0. 0 0 1 0. 27 -1 0 0 0. 0 1 0 0. 0 0 1 0. 28 0 0-1 0. -1 0 0 0. 0-1 0 0. 29 0 0-1 0. 1 0 0 0. 0 1 0 0. 30 0 0 1 0. 1 0 0 0. 0-1 0 0. 31 0 0 1 0. -1 0 0 0. 0 1 0 0. 32 0-1 0 0. 0 0-1 0. -1 0 0 0. 33 0 1 0 0. 0 0-1 0. 1 0 0 0. 34 0-1 0 0. 0 0 1 0. 1 0 0 0. 35 0 1 0 0. 0 0 1 0. -1 0 0 0. 36 0-1 0 0. -1 0 0 0. 0 0 1 0. 37 0 1 0 0. 1 0 0 0. 0 0 1 0. 38 0-1 0 0. 1 0 0 0. 0 0-1 0. 39 0 1 0 0. -1 0 0 0. 0 0-1 0. 40 -1 0 0 0. 0 0-1 0. 0 1 0 0.
