[Wien] TiC-example SCF error
Khandmaa TS
khandmaa89 at gmail.com
Thu Mar 19 09:22:12 CET 2015
TiC
F LATTICE,NONEQUIV.ATOMS:
2
MODE OF CALC=RELA
unit=ang
8.178738 8.178738 8.178738 90.000000 90.000000
90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Ti NPT= 781 R0=0.00005000 RMT= 2.1700 Z:
22.0
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= 1 ISPLIT= 2
C NPT= 781 R0=0.00010000 RMT= 1.7700 Z:
6.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
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
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
7
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
9
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
11
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
12
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
14
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
18
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
19
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
20
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
On Thu, Mar 19, 2015 at 3:29 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:
> Your struct file looks partly ok, but it still has "zero" symmetry
> operations listed.
>
> If this is the struct file whith which you run the scf cycle, it must fail.
>
> Your initialization was not complete. Maybe you "forgot" to click on some
> of the buttons during initialization (view tic.outputs ???)
>
> Redo the initialization.
>
>
> On 03/19/2015 06:50 AM, Khandmaa TS wrote:
>
>> Dear all.
>>
>> I'm a new user of WIEN2k. I installed WIEN2k
>> 13.1. in ubuntu 14.04.I tried to run the TiC example as per the Quick
>> Start instructions in the User's Guide. But it doesn't work. I tried
>> to run SCF cycle and I got the following this error:
>> hup: Command not found.
>> STOP LAPW0 END
>> STOP LAPW1 END
>> STOP LAPW2: semicore band-ranges too large
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>> (standard_in) 1: syntax error
>>
>> stop errorError in LAPW2
>>>
>> 'LAPW2' - semicore band-ranges too large,
>> ghostbands ?
>>
>>
>> Please help me!
>>
>> Regards,
>> Khandmaa Tsagaanaa
>>
>>
>>
>> _______________________________________________
>> Wien mailing list
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>>
>>
> --
>
> P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
> WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
>
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