[Wien] lapwsopara error

[Peter Blaha]

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-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Peter Blaha <pblaha at 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: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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