[Wien] lapwsopara error
Gavin Abo
gsabo at crimson.ua.edu
Tue Mar 7 01:52:24 CET 2017
For example, in the lapwsopara_lapw file on line 292 there is
>& .stdoutso_$loop
and on line 297 there is
>>.timeso_$loop
So, some errors that occur might be redirected into these dot files
(which are usually hidden unless ls -a is used or show hidden is
selected in a graphic file manager [
http://askubuntu.com/questions/94780/what-are-dot-files ]). So if you
haven't already done so, I suggest also checking the .timeso_* and
.stdoutso_* files if they exist.
On 3/6/2017 8:04 AM, Peter Blaha wrote:
> 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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