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 PC Routine Line Source symmetso 000000000044269A Unknown Unknown Unknown symmetso 0000000000440297 Unknown Unknown Unknown symmetso 0000000000403174 MAIN__ 68 symmetso.f symmetso 0000000000402B06 Unknown Unknown Unknown libc.so.6 00002B6AAA165B05 Unknown Unknown Unknown symmetso 00000000004029F9 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
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