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
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