[Wien] thin films
Chinedu Ekuma
panaceamee at yahoo.com
Wed Feb 15 03:12:45 CET 2012
Kindly see below the exact one I just tested on my system. It works fine without any error. If I got you right, atom No. 4 is N, then, this struct file works fine.
film
P LATTICE,NONEQUIV.ATOMS: 799_P4mm
MODE OF CALC=RELA unit=ang
6.614044 6.614044 39.684265 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT=-2
Ni1 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
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=0.08333333
MULT= 1 ISPLIT=-2
Ni2 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16666667
MULT= 1 ISPLIT=-2
Ni3 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.25000000
MULT= 1 ISPLIT=-2
N 1 NPT= 781 R0=0.00010000 RMT= 2.50000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.00000000 Z=0.33333333
MULT= 1 ISPLIT=-2
Ni4 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.41666667
MULT= 1 ISPLIT=-2
Ni5 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT=-2
Ni6 NPT= 781 R0=0.00005000 RMT= 2.50000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
8 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 0.00000000
0 0 1 0.00000000
2
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
3
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
4
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
5
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
6
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
8
Regards?
Chinedu Ekuma Ekuma
Department of Physics and Astronomy
Louisiana State University
...The Ways of God are Mysterious
As Always
I wish you God's PANACEA
________________________________
From: ahmad gharleghi <ah.gharleghi at gmail.com>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, February 14, 2012 7:50 PM
Subject: Re: [Wien] thin films
Dear Antônio Vanbderlei dos Santos,
Just to be sure about any mistake in your structure, is your fourth atom N 4, or Ni4?
Ahmad Gharleghi
On Wed, Feb 15, 2012 at 5:50 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
There is no information which could give a hint about the error, but:
>
>This struct file is not much better either.
>
>Please remove the labeling if the Ni atoms (Ni1,Ni2,...) and name then all just Ni.
>During initialization it will find that pairs of Ni atoms are equivalent and your structure will have inversion symmetry.
>
>
>Am 14.02.2012 19:54, schrieb Antônio Vanbderlei dos Santos:
>
>
>
>>
>>
>>dear users
>> I change the structure of the thin film and use the structure below, I
>>also find the following error.
>>
>>film
>>P LATTICE,NONEQUIV.ATOMS: 7
>>MODE OF CALC=RELA unit=ang
>> 6.614044 6.614044 39.684265 90.000000 90.000000 90.000000
>>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> MULT= 1 ISPLIT=-2
>>Ni1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>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=0.08333333
>> MULT= 1 ISPLIT=-2
>>Ni2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -3: X=0.00000000 Y=0.00000000 Z=0.16666667
>> MULT= 1 ISPLIT=-2
>>Ni3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -4: X=0.50000000 Y=0.50000000 Z=0.25000000
>> MULT= 1 ISPLIT=-2
>>N 4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 7.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -5: X=0.00000000 Y=0.00000000 Z=0.33333333
>> MULT= 1 ISPLIT=-2
>>Ni5 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -6: X=0.50000000 Y=0.50000000 Z=0.41666667
>> MULT= 1 ISPLIT=-2
>>Ni6 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>>ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000
>> MULT= 1 ISPLIT=-2
>>Ni7 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 28.0
>>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> 0.0000000 1.0000000 0.0000000
>> 0.0000000 0.0000000 1.0000000
>> 8 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 0.00000000
>> 0 0 1 0.00000000
>> 2
>> 0-1 0 0.00000000
>>-1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 3
>> 0 1 0 0.00000000
>>-1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 4
>> 0-1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 5
>> 0 1 0 0.00000000
>> 1 0 0 0.00000000
>> 0 0 1 0.00000000
>> 6
>> 1 0 0 0.00000000
>> 0-1 0 0.00000000
>> 0 0 1 0.00000000
>> 7
>> 1 0 0 0.00000000
>> 0 1 0 0.00000000
>> 0 0 1 0.00000000
>> 8
>>---------------------------------------------------------------------------
>>Calculating film in /home/vandao/WIEN2k/vandao/film
>>on Fisica-Host-Wien2K with PID 29713
>>using WIEN2k_10.1 (Release 7/6/2010) in /WIENROOT
>>
>>
>> start (Tue Feb 14 15:55:04 BRST 2012) with lapw0 (400/99 to go)
>>
>> cycle 1 (Tue Feb 14 15:55:04 BRST 2012) (400/99 to go)
>>
>>
>> lapw0 (15:55:04) 14.9u 0.2s 0:15.31 99.3% 0+0k 0+6400io 0pf+0w
>>> lapw1 -c -up (15:55:20) 453.3u 30.9s 1:53.34 427.2% 0+0k
>>>
0+364744io 0pf+0w
>>
>> lapw1 -c -dn (15:57:13) 472.2u 32.2s 2:12.38 381.0% 0+0k
>>>
0+361968io 0pf+0w
>>
>> lapw2 -c -up (15:59:26) 0.3u 0.0s 0:00.37 102.7% 0+0k 0+1160io 0pf+0w
>>>
error: command /WIENROOT/lapw2c uplapw2.def failed
>>
>>
>> stop error
>>>
>>
>>
>>_______________________________________________
>>Wien mailing list
>>Wien at zeus.theochem.tuwien.ac.at
>>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>--
>Peter Blaha
>Inst.Materials Chemistry
>TU Vienna
>Getreidemarkt 9
>A-1060 Vienna
>Austria
>+43-1-5880115671
>
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
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