[Wien] error in monoclinic optimization
wasim raja Mondal
wasimr.mondal at gmail.com
Wed Apr 8 13:40:08 CEST 2015
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
On Wed, Apr 8, 2015 at 5:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru> wrote:
> On 08.04.2015 14:06, wasim raja Mondal wrote:
>
>> I think structure is correct because it has run successfully
>> in quantum espresso. In the initialization I am getting this warning:
>> Commandline: *x symmetry *
>> Program input is: *""*
>> alpha(2) .gt. 91.0; reset to 90.1
>> Is it reason for the error? How can I find alpha(2)? In which file?
>>
>
> I don't know.
>
> On Wed, Apr 8, 2015 at 1:05 PM, Lyudmila Dobysheva <lyuka17 at mail.ru>
> wrote:
>
>> 1) take the earliest version of WIEN
>>>
>>
> Of course, I meant here the most fresh version, the last one.
>
> 2) make a fresh directory and copy there the last struct and
>>> initialization files, reproduce the error under fresh WIEN,
>>> play with parameters in order to clear the problem,
>>> 3) meanwhile, search the mailing list with the words SECLR4 - Error
>>> and see how it was solved earlier
>>> 4) send us more information if you fail.
>>>
>>> You may also try slightly different lattice parameters, with a hope
>>> that this will help.
>>> By the way, make "x nn" and check if there is no overlapping for
>>> this struct file.
>>>
>>
> Lyudmila Dobysheva
> ------------------------------------------------------------------
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