[Wien] error in monoclinic optimization
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Apr 8 21:30:39 CEST 2015
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 at computername:~/wiendata/TlSbSe2$ mkdir TlSbSe2_mon__11.0
> username at computername:~/wiendata/TlSbSe2$ cd TlSbSe2_mon__11.0/
> username at computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ cp ../TlSbSe2_mon__11.0.struct .
> username at computername:~/wiendata/TlSbSe2/TlSbSe2_mon__11.0$ ls
> TlSbSe2_mon__11.0.struct
> username at 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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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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