<div dir="ltr">Dear Peter Blaha & Wien 2k users,<div>I am reframing the problem in a fresh email.</div><div style>Thanks all for your valuable suggestions.</div><div style>Saurabh Samanta</div><div style>Ph.d. student</div>
<div style>NIT raipur</div><div style>India</div><div style><br></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Apr 25, 2013 at 3:42 PM, saurabh samant <span dir="ltr"><<a href="mailto:saurabhsamant9@gmail.com" target="_blank">saurabhsamant9@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="HOEnZb"><div class="h5">On 4/25/13, Lyudmila Dobysheva <<a href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a>> wrote:<br>
> 25.04.2013 10:45, saurabh samant wrote:<br>
>> On 4/25/13, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br>
>>> During init_lapw the program symmetry should write a new structfile<br>
>>> case.struct_st which contains the symmetry operations.<br>
>>> init_lapw should copy this new struct file to case.struct and thus you<br>
>>> should have it.<br>
><br>
>> But there is<br>
>> another struct_st file which did show 48 symmetry operations as<br>
>> pointed out by Prof. Cottenier. And I think this is the complete<br>
>> structure file which is used for further calculations by computer. I<br>
>> am sending this file. Nevertheless the problem remains same.--<br>
><br>
> This new file case.struct_st is o'k, and it should work. My guess is<br>
> that in initialization it was yet not copied to case.struct<br>
><br>
> Make a fresh directory with only the new struct file with the correct<br>
> name, repeat initialization, and if there will be errors - make a new<br>
> letter with all details and diagnostic again.<br>
><br>
> Best wishes<br>
> Lyudmila Dobysheva<br>
> ------------------------------------------------------------------<br>
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><br>
<br>
</div></div>Dear Prof. Blaha & Wien2k users,<br>
The whole confusion about symmetry operations started because I<br>
thought a file named case.structii to be the main structure file which<br>
I have sent earlier. I should have looked into case.struct file which<br>
is there and it contains the symmetry operations which I am attaching<br>
next.<br>
<div><div class="h5">znal2o4<br>
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m<br>
MODE OF CALC=RELA unit=ang<br>
15.289969 15.289969 15.289969 90.000000 90.000000 90.000000<br>
ATOM 1: X=0.12500000 Y=0.12500000 Z=0.12500000<br>
MULT= 2 ISPLIT= 2<br>
1: X=0.87500000 Y=0.87500000 Z=0.87500000<br>
Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000<br>
MULT= 4 ISPLIT= 4<br>
-2: X=0.50000000 Y=0.75000000 Z=0.75000000<br>
-2: X=0.75000000 Y=0.75000000 Z=0.50000000<br>
-2: X=0.75000000 Y=0.50000000 Z=0.75000000<br>
Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0<br>
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br>
0.4082483 0.7071068 0.5773503<br>
-0.8164966 0.0000000 0.5773503<br>
ATOM -3: X=0.26540000 Y=0.26540000 Z=0.26540000<br>
MULT= 8 ISPLIT= 4<br>
-3: X=0.73460000 Y=0.73460000 Z=0.73460000<br>
-3: X=0.73460000 Y=0.51540000 Z=0.51540000<br>
-3: X=0.26540000 Y=0.98460000 Z=0.98460000<br>
-3: X=0.98460000 Y=0.98460000 Z=0.26540000<br>
-3: X=0.51540000 Y=0.51540000 Z=0.73460000<br>
-3: X=0.51540000 Y=0.73460000 Z=0.51540000<br>
-3: X=0.98460000 Y=0.26540000 Z=0.98460000<br>
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0<br>
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503<br>
0.4082483 0.7071068 0.5773503<br>
-0.8164966 0.0000000 0.5773503<br>
48 NUMBER OF SYMMETRY OPERATIONS<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
1<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
2<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
0 0-1 0.00000000<br>
3<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
0-1 0 0.00000000<br>
4<br>
0-1 0 0.00000000<br>
0 0-1 0.00000000<br>
-1 0 0 0.00000000<br>
5<br>
0 0-1 0.00000000<br>
0-1 0 0.00000000<br>
-1 0 0 0.00000000<br>
6<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
7<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
8<br>
0 0 1 0.00000000<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
9<br>
0 1 0 0.00000000<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
10<br>
1 0 0 0.00000000<br>
0 0 1 0.00000000<br>
0 1 0 0.00000000<br>
11<br>
1 0 0 0.00000000<br>
0 1 0 0.00000000<br>
0 0 1 0.00000000<br>
12<br>
-1 0 0 0.00000000<br>
0 1 0 0.75000000<br>
0 0 1 0.75000000<br>
13<br>
1 0 0 0.00000000<br>
0-1 0 0.75000000<br>
0 0-1 0.75000000<br>
14<br>
0-1 0 0.75000000<br>
1 0 0 0.00000000<br>
0 0-1 0.75000000<br>
15<br>
1 0 0 0.00000000<br>
0 0-1 0.75000000<br>
0-1 0 0.75000000<br>
16<br>
0 0-1 0.75000000<br>
1 0 0 0.00000000<br>
0-1 0 0.75000000<br>
17<br>
1 0 0 0.75000000<br>
0 1 0 0.75000000<br>
0 0-1 0.00000000<br>
18<br>
-1 0 0 0.75000000<br>
0 1 0 0.00000000<br>
0 0-1 0.75000000<br>
19<br>
1 0 0 0.75000000<br>
0 0 1 0.75000000<br>
0-1 0 0.00000000<br>
20<br>
-1 0 0 0.75000000<br>
0 0 1 0.00000000<br>
0-1 0 0.75000000<br>
21<br>
0 1 0 0.00000000<br>
-1 0 0 0.75000000<br>
0 0-1 0.75000000<br>
22<br>
0 0 1 0.00000000<br>
-1 0 0 0.75000000<br>
0-1 0 0.75000000<br>
23<br>
0-1 0 0.75000000<br>
0 0-1 0.75000000<br>
1 0 0 0.00000000<br>
24<br>
0 0-1 0.75000000<br>
0-1 0 0.75000000<br>
1 0 0 0.00000000<br>
25<br>
0 0 1 0.75000000<br>
0 1 0 0.75000000<br>
-1 0 0 0.00000000<br>
26<br>
0 1 0 0.75000000<br>
0 0 1 0.75000000<br>
-1 0 0 0.00000000<br>
27<br>
0 1 0 0.75000000<br>
1 0 0 0.75000000<br>
0 0-1 0.00000000<br>
28<br>
0 0 1 0.75000000<br>
1 0 0 0.75000000<br>
0-1 0 0.00000000<br>
29<br>
1 0 0 0.75000000<br>
0 0-1 0.00000000<br>
0 1 0 0.75000000<br>
30<br>
-1 0 0 0.75000000<br>
0 0-1 0.75000000<br>
0 1 0 0.00000000<br>
31<br>
1 0 0 0.75000000<br>
0-1 0 0.00000000<br>
0 0 1 0.75000000<br>
32<br>
-1 0 0 0.75000000<br>
0-1 0 0.75000000<br>
0 0 1 0.00000000<br>
33<br>
0 0 1 0.75000000<br>
-1 0 0 0.00000000<br>
0 1 0 0.75000000<br>
34<br>
0 1 0 0.00000000<br>
0 0-1 0.75000000<br>
-1 0 0 0.75000000<br>
35<br>
0 1 0 0.75000000<br>
-1 0 0 0.00000000<br>
0 0 1 0.75000000<br>
36<br>
0 0 1 0.00000000<br>
0-1 0 0.75000000<br>
-1 0 0 0.75000000<br>
37<br>
0 0-1 0.75000000<br>
0 1 0 0.00000000<br>
-1 0 0 0.75000000<br>
38<br>
0-1 0 0.75000000<br>
0 0 1 0.00000000<br>
-1 0 0 0.75000000<br>
39<br>
0 0-1 0.00000000<br>
0 1 0 0.75000000<br>
1 0 0 0.75000000<br>
40<br>
0-1 0 0.00000000<br>
0 0 1 0.75000000<br>
1 0 0 0.75000000<br>
41<br>
0 0-1 0.75000000<br>
-1 0 0 0.75000000<br>
0 1 0 0.00000000<br>
42<br>
0-1 0 0.75000000<br>
-1 0 0 0.75000000<br>
0 0 1 0.00000000<br>
43<br>
0 0-1 0.00000000<br>
1 0 0 0.75000000<br>
0 1 0 0.75000000<br>
44<br>
0-1 0 0.00000000<br>
1 0 0 0.75000000<br>
0 0 1 0.75000000<br>
45<br>
0 1 0 0.75000000<br>
0 0-1 0.00000000<br>
1 0 0 0.75000000<br>
46<br>
0 0 1 0.75000000<br>
0-1 0 0.00000000<br>
1 0 0 0.75000000<br>
47<br>
-1 0 0 0.00000000<br>
0 0 1 0.75000000<br>
0 1 0 0.75000000<br>
48<br>
</div></div>But the error remains the same. So I think the problem lies somewhere<br>
else. Plz help to find out.<br>
<div class="im">Thanking you,<br>
Saurabh Samanta<br>
Ph.D. student<br>
NIT Raipur<br>
</div>India.<br>
</blockquote></div><br></div>