All this info does not help.
There must be somewhere an info why some of the lapwso calculations crash.
What is in the error files, or in the STDOUT of your batch job.
Eventually try to put my lapwso uplapwso_1.def line at the end of
your job, or add ls -als /path-to-vector-file/*vector*
On 03/06/2017 02:29 PM, Md. Fhokrul Islam wrote:
Hi Prof Blaha,
Thank you for your reply. Here is some more info about this calculation.
I am using Wien2k16 which is compiled using intel/2017.
I have checked the output files from lapw1c which look correct to
me. Unfortunately,
I couldn't check vector* files since it was in temporary scratch
directory which are
automatically deleted after the job exits form the queue. But the
corresponding energyup/dn
files are ok. For each k-point it writes out all eigenvalues for the
corresponding k-point:
(more lines above)
200.20204200.20204198.22381 0.20204 0.20204 0.20204 0.20204 0.20204
0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
0.20204 0.20204 -1.77619999.00000997.00000997.00000
0.60204999.00000999.00000999.00000999.00000999.00000
1.666666666667E-01 1.666666666667E-01 5.000000000000E-01 1
9481 7160 1.0
1 -2.97772569684435
2 -2.97708536428630
3 -2.97619544771632
4 -2.30343486814166
.....
So I think lapw1 works fine. But the problem is in lapwso. Here is the
k-mesh that I am using for 001 (same for 110 direction
which works fine):
1 1 1 3 6 1.0 -7.0 1.5
16 k, div: ( 3 3 1)
2 1 3 3 6 1.0
3 1 5 3 6 1.0
4 3 1 3 6 1.0
5 3 3 3 6 1.0
6 3 5 3 6 1.0
7 5 1 3 6 1.0
8 5 3 3 6 1.0
9 5 5 3 6 1.0
END
For k-points 2,3,4, 6 and 9 it created all energyso* and outputso* files
correctly. But for the remaining k-points
it didn't. The supercell has 135 atoms and it is supposed to write
parameters for each atoms for both spins and
then write out the energy. But it turns out the file ends after writing
the parameters for atoms upto 133 spin 1.
Here is how the end of the outputso_1 file looks like (the same for
other 3 incomplete files)
outputso_1:
relativistic lo: 1 0.300000000000000 2
4
-0.420088705696323
RLO COEFFICIENT: l,A,B,C 1 10.38893 0.00000 -11.18331
ATOMIC PARAMETERS FOR ** SPIN=1
ENERGY PARAMETERS ARE 0.20 0.20 -1.78 0.20 0.20
0.20 0.20
for lo:
0.20 0.20 -1.78 999.00
997.00 997.00 0.60 999.00
999.00 999.00 999.00 999.00
energysoup_1 (last few lines):
200.20204200.20204198.22005 0.20204 0.20204 0.20204 0.20204 0.20204
0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
0.20204 0.20204 -1.77995999.00000997.00000997.00000
0.60204999.00000999.00000 0.30000999.00000999.00000
200.20204200.20204198.22192 0.20204 0.20204 0.20204 0.20204 0.20204
0.20204 0.20204 0.20204 0.20204 0.20204 0.00000
0.20204 0.20204 -1.77808999.00000997.00000997.00000
0.60204999.00000999.00000 0.30000999.00000999.00000
Clearly both of these files are incomplete. I think memory is not an
issue as I am using about 9GB/core and also have
500 GB disk space available. System doesn't have any symmetry for both
in-plane and out-of-plane calculations.
By the way, there seems to be a formatting problem in outputso files.
After writing out parameters for 99 atoms
it places an asterisk in place of atom index as shown in the above.
ATOMIC PARAMETERS FOR ** SPIN=1
Kind regards,
Fhokrul
------------------------------------------------------------------------
*From:* Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of
Peter Blaha <pbl...@theochem.tuwien.ac.at>
*Sent:* Monday, March 6, 2017 9:54 AM
*To:* A Mailing list for WIEN2k users
*Subject:* Re: [Wien] lapwsopara error
Only you can find the real reason for this problem.
You are saying that you can find all 9*2 lapw1 calculations worked ?
Check
ls -als *scf1*
ls -als *energy*
ls -als *vector* (are you using SRCATCH ?, the search for the vector
files in the corresponding scratch directories.
If they are all ok and complete, you can try to run lapwso individually
for all 9 cases:
time lapwso uplapwso_1.def runs specifically the calculation
producing the scfsoup_1 and *vectorso*_1 files.
Check the corresponding outputso*_1 file, and then check for any error
or if the vector/scfso files have been created now.
Possible problems: memory ? disk space ? network problems ?
Most likely, the 2 directions have different symmetry, .... and thus
requirements.
Best regards
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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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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