[Wien] Problem in x-optic
Peeyush kumar kamlesh
peeyush.physik.rku at gmail.com
Sat Feb 15 19:04:55 CET 2020
Dear Gavin Sir,
1. I tried with opticpara_lapw.patch but problem is still same.
2. w2web output has .case.symmat_1 file.
3. in .bashrc file SCRATCH is set to ./
4. I am using parallel calculation and my .machine file is as follows:
#
100:localhost
100:localhost
100:localhost
100:localhost
granularity:1
extrafine:1
#
# Uncomment for specific OMP-parallelization (overwriting a global
OMP_NUM_THREADS)
#
#omp_global:4
# or use program-specific parallelization:
#omp_lapw0:4
#omp_lapw1:4
#omp_lapw2:4
#omp_lapwso:4
#omp_dstart:4
#omp_sumpara:4
#omp_nlvdw:4
5. No error was found in All previous steps. DOS and bandstructure gave
satisfactory results.
So what can be the solution?
Best regards
On Sat, Feb 15, 2020 at 10:07 PM Peeyush kumar kamlesh <
peeyush.physik.rku at gmail.com> wrote:
> Thank you Gavin Sir and Laurence Marks
> <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Laurence+Marks%22>
> sir,
> I will try to do it as per your instructions. Then I will tell you.
>
> On Sat, Feb 15, 2020 at 7:34 AM Peeyush kumar kamlesh <
> peeyush.physik.rku at gmail.com> wrote:
>
>> Dear Laurence Marks
>> <https://www.mail-archive.com/search?l=wien@zeus.theochem.tuwien.ac.at&q=from:%22Laurence+Marks%22>
>> Sir,
>> Thank you so much for replying to my email. And I am sorry for providing
>> the different name of directory, it is my fault. But the name of directory
>> in wien2k is same for all calculations. I am using Wien2k_19.1. Do I need
>> to update it or any here is any other error?
>>
>> On Fri, Feb 14, 2020 at 11:14 PM Peeyush kumar kamlesh <
>> peeyush.physik.rku at gmail.com> wrote:
>>
>>> Sir,
>>> Greetings!
>>> Problem still exists. Error is appearing during running JOINT. Details
>>> of optic.def file as follows:
>>>
>>> 4, './case.mommat2' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 5, 'case.inop' , 'OLD', 'FORMATTED', 0
>>>
>>> 6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 3, './case.symmat' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 13, './case.symma1' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 14, './case.symma2' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 9, './case.mat_diag' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 10,'./case.vector' , 'OLD', 'UNFORMATTED', 0
>>>
>>> 11,'./case.vectordn' , 'UNKNOWN' , 'UNFORMATTED' ,0
>>>
>>> 18,'case.vsp' , 'OLD', 'FORMATTED', 0
>>>
>>> 19,'case.vspdn' , 'UNKNOWN' , 'FORMATTED', 0
>>>
>>> 20,'case.struct' , 'OLD', 'FORMATTED', 0
>>>
>>> 28,'case.inso' , 'UNKNOWN', 'FORMATTED' , 0
>>>
>>> 24,'./case.mme' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 25,'case.symop' , 'UNKNOWN', 'FORMATTED', 0
>>>
>>> 30,'case.inc', 'UNKNOWN', 'formatted',0
>>>
>>> 35,'case.corewf', 'UNKNOWN','formatted',0
>>>
>>> 36,'case.corewfdn', 'UNKNOWN','formatted',0
>>>
>>> 40,'case.pmat', 'UNKNOWN', 'FORMATTED', 0
>>>
>>> Kindly help me in solving this issue.
>>> Best regards!
>>>
>>> On Fri, Feb 14, 2020 at 5:41 PM Peeyush kumar kamlesh <
>>> peeyush.physik.rku at gmail.com> wrote:
>>>
>>>> Dear Blaha Sir,
>>>> When I run JOINT it is showing following error:
>>>>
>>>> 'JOINT' - can't open unit: 3
>>>>
>>>> 'JOINT' - filename: ./KScC.symmat
>>>>
>>>> 'JOINT' - status: OLD form: FORMATTED
>>>>
>>>>
>>>> Best Regards
>>>>
>>>> On Fri, Feb 14, 2020 at 12:07 AM Peeyush kumar kamlesh <
>>>> peeyush.physik.rku at gmail.com> wrote:
>>>>
>>>>> Dear Sir,
>>>>> Thank you so much for you kind reply. I did not try joint. If it looks
>>>>> OK then i can try for joint and kram.
>>>>>
>>>>>
>>>>> On Thu, Feb 13, 2020 at 11:42 PM Peeyush kumar kamlesh <
>>>>> peeyush.physik.rku at gmail.com> wrote:
>>>>>
>>>>>> Dear Blaha Sir and Gavin Sir,
>>>>>> I am using WIEN2k_19.1. I read the previous problems. But I am unable
>>>>>> to find out the solution of my problem. Kindly look into it
>>>>>>
>>>>>> On Thu, Feb 13, 2020 at 1:16 AM Peeyush kumar kamlesh <
>>>>>> peeyush.physik.rku at gmail.com> wrote:
>>>>>>
>>>>>>> Sir,
>>>>>>> When I run the following command, I get error in its execution.
>>>>>>> Error is as follows:
>>>>>>>
>>>>>>> Commandline: *x optic -p *
>>>>>>> Program input is: *""*
>>>>>>>
>>>>>>> running OPTIC in parallel mode
>>>>>>> [1] 5101
>>>>>>> [2] 5108
>>>>>>> [3] 5132
>>>>>>> [4] 5137
>>>>>>> OPTIC END
>>>>>>> OPTIC END
>>>>>>> OPTIC END
>>>>>>> OPTIC END
>>>>>>> [4] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>>>>>> [3] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>>>>>> [2] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>>>>>> [1] + Done ( cd $PWD; $t $exe ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> ...
>>>>>>> Summary of opticpara:
>>>>>>> localhost user=0 wallclock=40716
>>>>>>> cat: .case.symmat_1: No such file or directory
>>>>>>> cat: .case.symma1_1: No such file or directory
>>>>>>> cat: .case.symma2_1: No such file or directory
>>>>>>> cat: .case.mat_diag_1: No such file or directory
>>>>>>> cat: .case.mme_1: No such file or directory
>>>>>>> rm: cannot remove '.case.symmat_1': No such file or directory
>>>>>>> rm: cannot remove '.case.mat_diag_1': No such file or directory
>>>>>>> rm: cannot remove '.case.mme_1': No such file or directory
>>>>>>> tail: cannot open '.case.symmat_2' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma1_2' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma2_2' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mat_diag_2' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mme_2' for reading: No such file or directory
>>>>>>> rm: cannot remove '.case.symmat_2': No such file or directory
>>>>>>> rm: cannot remove '.case.mat_diag_2': No such file or directory
>>>>>>> rm: cannot remove '.case.mme_2': No such file or directory
>>>>>>> tail: cannot open '.case.symmat_3' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma1_3' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma2_3' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mat_diag_3' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mme_3' for reading: No such file or directory
>>>>>>> rm: cannot remove '.case.symmat_3': No such file or directory
>>>>>>> rm: cannot remove '.case.mat_diag_3': No such file or directory
>>>>>>> rm: cannot remove '.case.mme_3': No such file or directory
>>>>>>> tail: cannot open '.case.symmat_4' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma1_4' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.symma2_4' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mat_diag_4' for reading: No such file or directory
>>>>>>> tail: cannot open '.case.mme_4' for reading: No such file or directory
>>>>>>> rm: cannot remove '.case.symmat_4': No such file or directory
>>>>>>> rm: cannot remove '.case.mat_diag_4': No such file or directory
>>>>>>> rm: cannot remove '.case.mme_4': No such file or directory
>>>>>>> 145.7u 3.8s 1:48.68 137.6% 0+0k 5932576+404504io 35pf+0w
>>>>>>>
>>>>>>> Kindly suggest the solution.
>>>>>>>
>>>>>>> Best regards!
>>>>>>>
>>>>>>>
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