Dear Gavin Abo It worked as you suggested. Thanks for your information.
With regards Saurabh Samant On 10/6/13, Gavin Abo <[email protected]> wrote: > It looks like others did SO, then mBJ to get around this error: > > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016255.html > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016302.html > http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016365.html > > On 10/6/2013 7:47 AM, saurabh samant wrote: >> Dear WIEN2k authors and users, >> >> I did a spin-polarized mbj test calculation of Ni (initialization as >> in UG) which ran successfully. But when I tried to add spin-orbit >> ineraction after mbj run the following error occurs:- >> >> [saurabh@saurabh ni]$ initso_lapw >> >> The file ni.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): >> atom 1 is Ni >> >> 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) : c >> p-Energy parameters for Ni atom is : >> 1 0.30 0.000 CONT 1 >> 1 -4.96 0.001 STOP 1 >> >> Would you like to add RLO? (Y/n)y >> Check the generated ni.inso file (RLOs,...) >> Check the generated ni.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 >> 0.027u 0.005s 0:00.03 66.6% 0+0k 0+1096io 0pf+0w >> A new structure for SO calculations has been created (_so). >> If you commit it will create new ni.struct, in1(c), in2c, inc, >> clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous >> calculations) >> >> NOTE: Files for -orb (ni.indm(c),inorb,dmatup/dn) must be adapted >> manually >> Do you want to use the new structure for SO calculations ? (y/N)y >> >> We run KGEN to generate a new kmesh for the SO calculation: >> >> Number of Kpoint in ni.klist is : 3000 >> >> ---->Please enter Number of k-points in full BZ (default: 3000): >> >> NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of >> G) >> length of reciprocal lattice vectors: 1.624 1.624 1.624 14.422 >> 14.422 14.422 >> 244 k-points generated, ndiv= 14 14 >> 14 >> KGEN ENDS >> Do you want to rerun kgen ? (y/N)n >> Please adapt ni.indm(c) manually and copy it to ni.indmc >> Please adapt ni.inorb manually >> For a cubic case, it is more save to start the first scf-cycle >> using runsp -so -s lapw1 (to avoid EFG-MATRIX IST DIE NULLMATRIX >> error) >> >> Spinorbit is now ready to run. >> [saurabh@saurabh ni]$ runsp_lapw -so >> LAPW0 END >> 0 LAPW0-Error. Check file lapw0.error and case.output0*. >> LAPW0 - Error. Check file lapw0.error. >> >>> stop error >> [saurabh@saurabh ni]$ >> >> The lapw0.error file is : >> >> Error in LAPW0 >> 'LAPW0' - case.grr file not present, which is requred for mBJ >> >> ni.grr has only: >> >> ************************ >> >> Plz help to remove the problem. >> >> Thanking you, >> Yours sincerely >> Saurabh Samant > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
