Here is the structure file script.
Title F LATTICE,NONEQUIV.ATOMS: 2 216_F-43m MODE OF CALC=RELA unit=ang 10.263031 10.263031 10.263031 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 1 ISPLIT= 2 Si NPT= 781 R0=0.00010000 RMT= 2.21 Z: 14.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 1 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 2 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 3 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 4 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 5 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 9 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 10 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 11 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 12 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 13 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 14 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 15 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 16 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 17 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 18 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 19 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 20 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 21 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 22 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 23 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 24 On Wed, Sep 9, 2015 at 10:52 PM, Gavin Abo <gs...@crimson.ua.edu> wrote: > Did you send the wrong scfmbj.struct? At least for me, "x nn" of WIEN2k > 14.2 gives WARNINGS that the struct file is not okay. > > username@computername:~/wiendata/scfmbj$ ls > scfmbj.struct > username@computername:~/wiendata/scfmbj$ x nn > specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax > (about > 1.d-5, 20)] > 2 > DSTMAX: 20.0000000000000 > iix,iiy,iiz 4 4 5 41.0521240000000 > 41.0521240000000 51.3151550000000 > > ATOM 1 Si ATOM 2 Si > RMT( 1)=2.21000 AND RMT( 2)=2.21000 > SUMS TO 4.42000 LT. NN-DIST= 4.44402 > > ATOM 2 Si ATOM 1 Si > RMT( 2)=2.21000 AND RMT( 1)=2.21000 > SUMS TO 4.42000 LT. NN-DIST= 4.44402 > WARNING: Mult not equal. PLEASE CHECK outputnn-file > WARNING: Mult not equal. PLEASE CHECK outputnn-file > WARNING: ityp not equal. PLEASE CHECK outputnn-file > > NN created a new scfmbj.struct_nn file > NN created a new CASE.STRUCT_NN FILE > 0.0u 0.0s 0:01.35 0.0% 0+0k 0+32io 0pf+0w > > > On 9/9/2015 8:48 AM, Muhammad Sajjad wrote: > > Dear user > I computed Si BS for the structure (scfmbj.struct) attached herewith. When > I apply strain (a+a*0.01, b, c-c*0.01) then symmetry changes (space group > 1_P1). WIth this group calculations does not run every times QTLB error > appears and I have done my best to apply each solution for it. > Secondly I got structure from wien2k examples. That works fine but when > strain is applied then it behaves as a metal. Though this work has been > done many times but I can not find my solution. I found VASP study but not > wien2k study. > In VASP POSCAR is > cubic diamond > 5.50000000000000 > 0.0000000000000000 0.4969432792132343 0.4969432792132343 > 0.4969432792132343 0.0000000000000000 0.4969432792132343 > 0.4969432792132343 0.4969432792132343 0.0000000000000000 > Si > 2 > Direct > 0.8750000000000000 0.8750000000000000 0.8750000000000000 > 0.1250000000000000 0.1250000000000000 0.1250000000000000 > > I changed this POSCAR to cif and used for wien2k (structure is attached > TEST.struct) , then BS is correct, but after application of strain (1%) > again it becomes metal. > I do not know how to apply strain in POSCAR. > Could you please guide me? > > Kind Regards > Muhammad Sajjad > Post Doctoral Fellow > KAUST, KSA. > > > _______________________________________________ > 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 > > -- Kind Regards Muhammad Sajjad Post Doctoral Fellow KAUST, KSA.
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