[Wien] (no subject)
saurabh samant
saurabhsamant9 at gmail.com
Thu Apr 25 08:45:22 CEST 2013
On 4/25/13, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
> 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
> -----------------------------------------
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> SEARCH the MAILING-LIST at:
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>
Dear Prof. Blaha & Wien2k users
Yes, it seems to me that the struct.file attached earlier is the raw
struct.file which doesn't show any symmetry operations. But there is
another struct_st file which did show 48 symmetry operations as
pointed out by Prof. Cottenier. And I think this is the complete
structure file which is used for further calculations by computer. I
am sending this file. Nevertheless the problem remains same.
Mixer.error. I am unable to pinpoint the problem.
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= 2
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= 4
-2: X=0.50000000 Y=0.75000000 Z=0.75000000
-2: X=0.75000000 Y=0.75000000 Z=0.50000000
-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: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -3: X=0.26540000 Y=0.26540000 Z=0.26540000
MULT= 8 ISPLIT= 4
-3: X=0.73460000 Y=0.73460000 Z=0.73460000
-3: X=0.73460000 Y=0.51540000 Z=0.51540000
-3: X=0.26540000 Y=0.98460000 Z=0.98460000
-3: X=0.98460000 Y=0.98460000 Z=0.26540000
-3: X=0.51540000 Y=0.51540000 Z=0.73460000
-3: X=0.51540000 Y=0.73460000 Z=0.51540000
-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: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 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 0-1 0.00000000
0-1 0 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
3
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
4
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
5
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
6
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
7
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
8
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
9
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
10
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
11
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
12
-1 0 0 0.00000000
0 1 0 0.75000000
0 0 1 0.75000000
13
1 0 0 0.00000000
0-1 0 0.75000000
0 0-1 0.75000000
14
0-1 0 0.75000000
1 0 0 0.00000000
0 0-1 0.75000000
15
1 0 0 0.00000000
0 0-1 0.75000000
0-1 0 0.75000000
16
0 0-1 0.75000000
1 0 0 0.00000000
0-1 0 0.75000000
17
1 0 0 0.75000000
0 1 0 0.75000000
0 0-1 0.00000000
18
-1 0 0 0.75000000
0 1 0 0.00000000
0 0-1 0.75000000
19
1 0 0 0.75000000
0 0 1 0.75000000
0-1 0 0.00000000
20
-1 0 0 0.75000000
0 0 1 0.00000000
0-1 0 0.75000000
21
0 1 0 0.00000000
-1 0 0 0.75000000
0 0-1 0.75000000
22
0 0 1 0.00000000
-1 0 0 0.75000000
0-1 0 0.75000000
23
0-1 0 0.75000000
0 0-1 0.75000000
1 0 0 0.00000000
24
0 0-1 0.75000000
0-1 0 0.75000000
1 0 0 0.00000000
25
0 0 1 0.75000000
0 1 0 0.75000000
-1 0 0 0.00000000
26
0 1 0 0.75000000
0 0 1 0.75000000
-1 0 0 0.00000000
27
0 1 0 0.75000000
1 0 0 0.75000000
0 0-1 0.00000000
28
0 0 1 0.75000000
1 0 0 0.75000000
0-1 0 0.00000000
29
1 0 0 0.75000000
0 0-1 0.00000000
0 1 0 0.75000000
30
-1 0 0 0.75000000
0 0-1 0.75000000
0 1 0 0.00000000
31
1 0 0 0.75000000
0-1 0 0.00000000
0 0 1 0.75000000
32
-1 0 0 0.75000000
0-1 0 0.75000000
0 0 1 0.00000000
33
0 0 1 0.75000000
-1 0 0 0.00000000
0 1 0 0.75000000
34
0 1 0 0.00000000
0 0-1 0.75000000
-1 0 0 0.75000000
35
0 1 0 0.75000000
-1 0 0 0.00000000
0 0 1 0.75000000
36
0 0 1 0.00000000
0-1 0 0.75000000
-1 0 0 0.75000000
37
0 0-1 0.75000000
0 1 0 0.00000000
-1 0 0 0.75000000
38
0-1 0 0.75000000
0 0 1 0.00000000
-1 0 0 0.75000000
39
0 0-1 0.00000000
0 1 0 0.75000000
1 0 0 0.75000000
40
0-1 0 0.00000000
0 0 1 0.75000000
1 0 0 0.75000000
41
0 0-1 0.75000000
-1 0 0 0.75000000
0 1 0 0.00000000
42
0-1 0 0.75000000
-1 0 0 0.75000000
0 0 1 0.00000000
43
0 0-1 0.00000000
1 0 0 0.75000000
0 1 0 0.75000000
44
0-1 0 0.00000000
1 0 0 0.75000000
0 0 1 0.75000000
45
0 1 0 0.75000000
0 0-1 0.00000000
1 0 0 0.75000000
46
0 0 1 0.75000000
0-1 0 0.00000000
1 0 0 0.75000000
47
-1 0 0 0.00000000
0 0 1 0.75000000
0 1 0 0.75000000
48
Thanking you,
Saurabh Samanta
Ph.D. Student
NIT Raipur
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