[Wien] (no subject)

[Peter Blaha]

During init_lapw   the program   symmetry should write a new structfile
case.struct_st  which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus you
should have it.
When you do init_lapw in w2web, you must click on ALL buttons, and do not leave out
some of them.

Am 24.04.2013 11:11, schrieb saurabh samant:
> Thanks all for suggestions, but if there is no symmetry operations
> found as Prof. Marks has pointed, how it has been run by Mr. Gaven and
> if it has been run by Mr. Gaven then why it is giving error to me. Plz
> help to rectify the problem.
> Thanking you,
> Saurabh Samanta
> Ph.D. student
> NIT Raipur
> India
>
> On 4/23/13, Laurence Marks <L-marks at northwestern.edu> wrote:
>> The structure file sent was not correct -- it has no symmetry operations!
>> If this is the one used then it will not work. You would need to go through
>> the initialization properly accepting the suggested changes.
>>
>> On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf
>> <masoodyousaf1 at yahoo.com>wrote:
>>
>>>   Saurabh Samanta
>>>
>>> Structure file seems correct. Try adjusting internal free parameter e.g;
>>> 0.265 or round off.
>>>
>>> Best wishes
>>> Masood
>>> Universiti Tecknologi Malaysia
>>>
>>>    ------------------------------
>>> *From:* saurabh samant <saurabhsamant9 at gmail.com>
>>> *To:* wien at zeus.theochem.tuwien.ac.at
>>> *Sent:* Tuesday, April 23, 2013 5:52 PM
>>> *Subject:* [Wien] (no subject)
>>>
>>> Dear Peter Blaha & wien2k users,
>>> I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
>>> Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
>>> coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
>>> (.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).
>>> The following struct.file is created.
>>> znal2o4
>>> F  LATTICE,NONEQUIV.ATOMS:  3227_Fd-3m
>>> MODE OF CALC=RELA unit=ang
>>> 15.289969 15.289969 15.289969 90.000000 90.000000 90.000000
>>> ATOM  -1: X=0.12500000 Y=0.12500000 Z=0.12500000
>>>            MULT= 2          ISPLIT= 8
>>> ATOM  -1:X= 0.87500000 Y=0.87500000 Z=0.87500000
>>> Zn        NPT=  781  R0=0.00005000 RMT=    2.4000  Z: 30.0
>>> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>>>                      0.0000000 1.0000000 0.0000000
>>>                      0.0000000 0.0000000 1.0000000
>>> ATOM  2: X=0.50000000 Y=0.50000000 Z=0.50000000
>>>            MULT= 4          ISPLIT= 8
>>> ATOM  2:X= 0.50000000 Y=0.75000000 Z=0.75000000
>>> ATOM  2:X= 0.75000000 Y=0.75000000 Z=0.50000000
>>> ATOM  2:X= 0.75000000 Y=0.50000000 Z=0.75000000
>>> Al        NPT=  781  R0=0.00010000 RMT=    2.2000  Z: 13.0
>>> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>>>                      0.0000000 0.0000000 0.0000000
>>>                      0.0000000 0.0000000 0.0000000
>>> ATOM  3: X=0.26540000 Y=0.26540000 Z=0.26540000
>>>            MULT= 8          ISPLIT= 8
>>> ATOM  3:X= 0.73460000 Y=0.73460000 Z=0.73460000
>>> ATOM  3:X= 0.73460000 Y=0.51540000 Z=0.51540000
>>> ATOM  3:X= 0.26540000 Y=0.98460000 Z=0.98460000
>>> ATOM  3:X= 0.98460000 Y=0.98460000 Z=0.26540000
>>> ATOM  3:X= 0.51540000 Y=0.51540000 Z=0.73460000
>>> ATOM  3:X= 0.51540000 Y=0.73460000 Z=0.51540000
>>> ATOM  3:X= 0.98460000 Y=0.26540000 Z=0.98460000
>>> O          NPT=  781  R0=0.00010000 RMT=    1.2000  Z:  8.0
>>> LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
>>>                      0.0000000 0.0000000 0.0000000
>>>                      0.0000000 0.0000000 0.0000000
>>>    0      NUMBER OF SYMMETRY OPERATIONS
>>> Please confirm that my struct.file is correct.
>>> After initializing sucessfully with RmtKmax=7 & 100 k points in the
>>> whole BZ, while running SCF I got a ROTDEF error. I am sending the
>>> mixer.error file for your reference.
>>> 'ROTDEF' - no symmetry operation found.
>>> 'ROTDEF' - for jatom, index 2 4
>>> 'ROTDEF' - atomposition of jatom  0.5000000  0.5000000  0.5000000
>>> 'ROTDEF' - atomposition of index  0.5000000  0.7500000  0.7500000
>>> Plz help me to pinpoint the problem.
>>> Thanking you,
>>> Saurabh Samanta
>>> Ph.D. student
>>> NIT raipur
>>> India
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at 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
>>>
>>>
>>>
>>
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering
>> Northwestern University
>> www.numis.northwestern.edu 1-847-491-3996
>> "Research is to see what everybody else has seen, and to think what nobody
>> else has thought"
>> Albert Szent-Gyorgi
>>
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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
-----------------------------------------