[Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
Md. Fhokrul Islam
fislam at hotmail.com
Wed Apr 18 21:26:09 CEST 2018
Hi Prof. Blaha,
Thanks, for the reply. I am using intel 2016. I did apply the patch get_nloat.patch in SRC_lapwso but I still have the same problem. I am not sure if the patch was the problem as I have done many calculations with spin-orbit coupling (SOC) for different kind of materials without any problem. Perhaps there is something specific about this system. Here is my structure after I initialized with SO (SO along 001 doesn't break any symmetry, so struct file is exactly the same as structure without SOC)
Cd3As2 s-o calc. M|| 0.00 0.00 1.00
P 6 137_
16.903600 16.903600 23.905035 90.000000 90.000000 90.000000
ATOM -1: X=0.25000000 Y=0.00000000 Z=0.10300000
MULT= 8 ISPLIT= 8
-1: X=0.75000000 Y=0.00000000 Z=0.89700000
-1: X=0.50000000 Y=0.25000000 Z=0.60300000
-1: X=0.50000000 Y=0.75000000 Z=0.39700000
-1: X=0.25000000 Y=0.50000000 Z=0.10300000
-1: X=0.75000000 Y=0.50000000 Z=0.89700000
-1: X=0.00000000 Y=0.25000000 Z=0.60300000
-1: X=0.00000000 Y=0.75000000 Z=0.39700000
Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -2: X=0.25000000 Y=0.03300000 Z=0.36400000
MULT= 8 ISPLIT= 8
-2: X=0.75000000 Y=0.96700000 Z=0.63600000
-2: X=0.46700000 Y=0.25000000 Z=0.86400000
-2: X=0.53300000 Y=0.75000000 Z=0.13600000
-2: X=0.25000000 Y=0.46700000 Z=0.36400000
-2: X=0.75000000 Y=0.53300000 Z=0.63600000
-2: X=0.03300000 Y=0.25000000 Z=0.86400000
-2: X=0.96700000 Y=0.75000000 Z=0.13600000
Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -3: X=0.25000000 Y=0.53300000 Z=0.64700000
MULT= 8 ISPLIT= 8
-3: X=0.75000000 Y=0.46700000 Z=0.35300000
-3: X=0.96700000 Y=0.25000000 Z=0.14700000
-3: X=0.03300000 Y=0.75000000 Z=0.85300000
-3: X=0.25000000 Y=0.96700000 Z=0.64700000
-3: X=0.75000000 Y=0.03300000 Z=0.35300000
-3: X=0.53300000 Y=0.25000000 Z=0.14700000
-3: X=0.46700000 Y=0.75000000 Z=0.85300000
Cd NPT= 781 R0=.000010000 RMT= 2.20000 Z: 48.00000
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
ATOM -4: X=0.48900000 Y=0.51100000 Z=0.25000000
MULT= 8 ISPLIT= 8
-4: X=0.51100000 Y=0.48900000 Z=0.75000000
-4: X=0.98900000 Y=0.48900000 Z=0.75000000
-4: X=0.01100000 Y=0.51100000 Z=0.25000000
-4: X=0.01100000 Y=0.98900000 Z=0.25000000
-4: X=0.98900000 Y=0.01100000 Z=0.75000000
-4: X=0.51100000 Y=0.01100000 Z=0.75000000
-4: X=0.48900000 Y=0.98900000 Z=0.25000000
As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -5: X=0.25000000 Y=0.25000000 Z=0.01100000
MULT= 4 ISPLIT= 8
-5: X=0.75000000 Y=0.75000000 Z=0.98900000
-5: X=0.25000000 Y=0.25000000 Z=0.51100000
-5: X=0.75000000 Y=0.75000000 Z=0.48900000
As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.75000000 Y=0.25000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-6: X=0.25000000 Y=0.75000000 Z=0.00000000
-6: X=0.25000000 Y=0.75000000 Z=0.50000000
-6: X=0.75000000 Y=0.25000000 Z=0.50000000
As NPT= 781 R0=.000050000 RMT= 2.20000 Z: 33.00000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
1 A 1 so. oper. type orig. index
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
2 A 2
-1 0 0 0.50000000
0-1 0 0.50000000
0 0 1 0.00000000
3 A 3
0 1 0 0.50000000
-1 0 0 0.00000000
0 0-1 0.50000000
4 A 8
0 1 0 0.00000000
-1 0 0 0.50000000
0 0 1 0.50000000
5 A 9
0-1 0 0.00000000
1 0 0 0.50000000
0 0-1 0.50000000
6 A 10
0-1 0 0.50000000
1 0 0 0.00000000
0 0 1 0.50000000
7 A 11
1 0 0 0.50000000
0 1 0 0.50000000
0 0-1 0.00000000
8 A 16
-1 0 0 0.00000000
0 1 0 0.50000000
0 0-1 0.00000000
9 B 4
-1 0 0 0.50000000
0 1 0 0.00000000
0 0 1 0.00000000
10 B 5
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
11 B 6
0-1 0 0.50000000
-1 0 0 0.50000000
0 0 1 0.50000000
12 B 7
0 1 0 0.50000000
1 0 0 0.50000000
0 0-1 0.50000000
13 B 12
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
14 B 13
1 0 0 0.50000000
0-1 0 0.00000000
0 0-1 0.00000000
15 B 14
1 0 0 0.00000000
0-1 0 0.50000000
0 0 1 0.00000000
16 B 15
Is there anything else I could do to fix it?
Thanks,
Fhokrul
________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of Peter Blaha <pblaha at theochem.tuwien.ac.at>
Sent: Wednesday, April 18, 2018 2:12 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] 'LAPW2: semicore band-ranges too large error' for spin-orbit calculation
What version of ifort compiler are you using ?
With new versions (from 2016 on ?) you need to apply the patch for
lapwso discussed in the mailing list a couple of times.
On 04/18/2018 02:06 PM, Md. Fhokrul Islam wrote:
> Dear Wien2k users,
>
> I am trying to run a bandstructure calculation of Cd3As2 semi-metal with
> spin-orbit coupling. It works fine without spin-orbit coupling (SOC) but
> I get the following error wen I turn on SOC .
>
> LAPW2: semicore band-ranges too large
> cp: cannot stat \u2018.in.tmp\u2019: No such file or directory
> LAPW2: semicore band-ranges too large
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> .....
> .....
>
> In the mailing list I saw some discussion about 'LAPW2: semicore
> band-ranges too large error' but those seem to be related to the choice
> of Rmt or RKmax. But in my case I am using Rmt=2.2 for all atoms and
> RKmax=7. The output files from both lapw1 and lapwso looks ok but it
> crashes at lapw2.
>
> Since it works fine without SOC, I am not sure what parameter I should
> change for SOC calculation. I would appreciate any suggestion to fix
> the problem.
>
>
> Thanks,
> Fhokrul
>
>
>
>
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--
P.Blaha
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