[Wien] lapwsopara error

[Md. Fhokrul Islam]

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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