I have not done option 7 for years, but I think it will modify the angle gamma. In the posted struct file, the monoclinic angle was beta, so this leads to a symmetry break, which is not intended if you want to optimize a monoclinic structure. You would have to rewrite the structure with an angle gamma.
PS: In any case, an optimization of a,b,c gamma and all internal parameters will be quite a task.... Am 08.04.2015 um 21:18 schrieb Gavin Abo:
For option 7 with 15 structures and 1% change during x optimize on the initial struct file that you provided, the TlSbSe2_mon__11.0.struct does not pass "x nn" as the struct file has a multiplicity problem (Mult not equal): username@computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0 username@computername:~/wiendata/TlSbSe2$ cd TlSbSe2_mon__11.0/ username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ cp ../TlSbSe2_mon__11.0.struct . username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ ls TlSbSe2_mon__11.0.struct username@computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ x nn specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax (about 1.d-5, 20)] 2 ... ATOM 8 Se ATOM 6 Sb RMT( 8)=2.36000 AND RMT( 6)=2.48000 SUMS TO 4.84000 LT. NN-DIST= 4.87665 WARNING: Mult not equal. PLEASE CHECK outputnn-file WARNING: ityp not equal. PLEASE CHECK outputnn-file ... NN created a new TlSbSe2_mon__11.0.struct_nn file <= I did not try it, but you could try to use the struct file suggested by x nn. ... On 4/8/2015 5:40 AM, wasim raja Mondal wrote:I was running with wien2k_14. I have reproduced the same error with wien2k_13. My structure file is given below: TlSbSe2 P LATTICE,NONEQUIV.ATOMS: 8 4_P21 MODE OF CALC=RELA unit=ang 17.093770 7.742211 23.902777 90.000000110.390000 90.000000 ATOM -1: X=0.05380000 Y=0.01130000 Z=0.85510000 MULT= 2 ISPLIT= 8 -1: X=0.94620000 Y=0.51130000 Z=0.14490000 Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06130000 Y=0.00700000 Z=0.39590000 MULT= 2 ISPLIT= 8 -2: X=0.93870000 Y=0.50700000 Z=0.60410000 Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.18780000 Y=0.00440000 Z=0.61250000 MULT= 2 ISPLIT= 8 -3: X=0.81220000 Y=0.50440000 Z=0.38750000 Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.20850000 Y=0.00400000 Z=0.10790000 MULT= 2 ISPLIT= 8 -4: X=0.79150000 Y=0.50400000 Z=0.89210000 Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.31480000 Y=0.49900000 Z=0.35950000 MULT= 2 ISPLIT= 8 -5: X=0.68520000 Y=0.99900000 Z=0.64050000 Tl NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 81.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.41900000 Y=0.50800000 Z=0.11130000 MULT= 2 ISPLIT= 8 -6: X=0.58100000 Y=0.00800000 Z=0.88870000 Sb NPT= 781 R0=0.00001000 RMT= 2.4800 Z: 51.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.60530000 Y=0.00000000 Z=0.38160000 MULT= 2 ISPLIT= 8 -7: X=0.39470000 Y=0.50000000 Z=0.61840000 Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.65580000 Y=0.00800000 Z=0.10510000 MULT= 2 ISPLIT= 8 -8: X=0.34420000 Y=0.50800000 Z=0.89490000 Se NPT= 781 R0=0.00005000 RMT= 2.3600 Z: 34.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 2 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 1 0 0.50000000 0 0-1 0.00000000 2_______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: [email protected] ----------------------------------------- _______________________________________________ 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
