date:20210303

Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Dr. K. C. Bhamu

Thank you Prof. Oleg for the clarification.
You are right, optic is not compatible with RLOs. It is well explained by
Gavin in the past for one of my query.

Thank you very much
Bhamu

On Thu, Mar 4, 2021, 06:31 Rubel, Oleg  wrote:

> You are right, it is not a universal line. It implies that the system is
> not magnetic (N at the end). Also, it avoids relativistic local orbitals
> (RLOs), which is default in init_so_lapw. I cannot point to a reference,
> but it seems that optic is not compatible with RLOs? (Maybe someone can
> comment.)
>
> Thank you
> Oleg
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Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Rubel, Oleg

You are right, it is not a universal line. It implies that the system is not 
magnetic (N at the end). Also, it avoids relativistic local orbitals (RLOs), 
which is default in init_so_lapw. I cannot point to a reference, but it seems 
that optic is not compatible with RLOs? (Maybe someone can comment.)

Thank you
Oleg
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Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Dr. K. C. Bhamu

I have a quick question:
You mention about Si
echo -e "0 0 1\n\n\n\nN\n" | init_so_lapw

Is it true for all the cases that we should modify it according to the
system?
I have modified this line for my system.

Thank you
Bhamu



On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> the error you mention in the latest email is (probably) caused by the way
> optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In
> cases of non-spinpolarized spin-orbit calculations WITHOUT inversion
> symmetry one must do some tricks and “mimic” a spinpolarized calculation:".
> Si does have an inversion symmetry but, to be on a safe side, I would do
> the trick.
>
> ~~ serial calculation ~~
>
> Steps are described in
> https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under
> "# fake spin-polarized calculation for optic" section immediately before
> calling optic.
>
> ...
> # fake spin-polarized calculation for optic
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> ln -s ${case}.vectorso ${case}.vectorsoup
> ...
>
> It relies on the ${case} variable. Maybe it was not set up?
>
> case=${PWD##*/}
>
> Please check the variable and all symbolic links.
>
> ~~ parallel calculation ~~
>
> Now when you run optic in parallel (-p) after
>
> run_lapw ... -so -p
>
> the same "ln ..." has to be done to all case.vectorso_XX files. To deal
> with this, I have a bash script:
>
> # fake spin-polarized calculation for optic
> echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> i="1" # init counter for parallel files
> filevec=${case}.vectorso_${i} # name of vector file
> while [ -f "$filevec" ] # while the vector file exists
> do
>   echo "$filevec exist"
>   echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
>   ln -s $filevec ${case}.vectorsoup_${i}
>   i=$[$i+1] # increment the counter
>   filevec=${case}.vectorso_${i} # next vector file
> done
>
> You need to verify that alter running the script you have
> pbe.vectorsoup_XX files in place.
>
>
> I hope it will help
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 3, 2021 14:04
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Peter
> I have tried with the new opticpara_lapw but still I am getting the same
> error:
>
> x_lapw optic -so -up -p
>
> [1] 13614
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13619
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13624
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> **  OPTIC crashed!
> 0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
> error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> upoptic.def   failed
>  cat *error
>
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_10
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_11
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_12
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_13
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_14
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_15
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_16
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_1
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_2
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_3
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_4
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_5
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_6
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit:

Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Dr. K. C. Bhamu

Dear Prof. Oleg
Thank you very much.
It worked for me. I was running that serial script for a parallel
calculation.
Thank you for developing a perfect toop for the Wien2k community.

I will get back to you if I have any questions.

Regards
Bhamu

On Thu, Mar 4, 2021 at 1:58 AM Rubel, Oleg  wrote:

> Dear Bhamu,
>
> the error you mention in the latest email is (probably) caused by the way
> optic deals with SOC. The section "8.19.1 Execution" of the UG mentions "In
> cases of non-spinpolarized spin-orbit calculations WITHOUT inversion
> symmetry one must do some tricks and “mimic” a spinpolarized calculation:".
> Si does have an inversion symmetry but, to be on a safe side, I would do
> the trick.
>
> ~~ serial calculation ~~
>
> Steps are described in
> https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under
> "# fake spin-polarized calculation for optic" section immediately before
> calling optic.
>
> ...
> # fake spin-polarized calculation for optic
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> ln -s ${case}.vectorso ${case}.vectorsoup
> ...
>
> It relies on the ${case} variable. Maybe it was not set up?
>
> case=${PWD##*/}
>
> Please check the variable and all symbolic links.
>
> ~~ parallel calculation ~~
>
> Now when you run optic in parallel (-p) after
>
> run_lapw ... -so -p
>
> the same "ln ..." has to be done to all case.vectorso_XX files. To deal
> with this, I have a bash script:
>
> # fake spin-polarized calculation for optic
> echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
> rm ${case}.vspup
> ln -s ${case}.vsp ${case}.vspup
> echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
> rm ${case}.vspdn
> ln -s ${case}.vsp ${case}.vspdn
> i="1" # init counter for parallel files
> filevec=${case}.vectorso_${i} # name of vector file
> while [ -f "$filevec" ] # while the vector file exists
> do
>   echo "$filevec exist"
>   echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
>   ln -s $filevec ${case}.vectorsoup_${i}
>   i=$[$i+1] # increment the counter
>   filevec=${case}.vectorso_${i} # next vector file
> done
>
> You need to verify that alter running the script you have
> pbe.vectorsoup_XX files in place.
>
>
> I hope it will help
> Oleg
>
> 
> From: Wien  on behalf of Dr. K.
> C. Bhamu 
> Sent: Wednesday, March 3, 2021 14:04
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] opticcpara crashed for mstar
>
> Dear Prof. Peter
> I have tried with the new opticpara_lapw but still I am getting the same
> error:
>
> x_lapw optic -so -up -p
>
> [1] 13614
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13619
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> [1] 13624
> OPTIC - ERROR
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_${loop}.def; rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
> **  OPTIC crashed!
> 0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
> error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> upoptic.def   failed
>  cat *error
>
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_10
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_11
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_12
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_13
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_14
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_15
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_16
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_1
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_2
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_3
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_4
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_5
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -  can't open unit: 10
>  'OPTIC' -  filename: ./pbe.vectorsoup_6
>  'OPTIC' -  status: OLD  form: UNFORMATTED
>  'OPTIC' -

Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Rubel, Oleg

Dear Bhamu,

the error you mention in the latest email is (probably) caused by the way optic 
deals with SOC. The section "8.19.1 Execution" of the UG mentions "In cases of 
non-spinpolarized spin-orbit calculations WITHOUT inversion symmetry one must 
do some tricks and “mimic” a spinpolarized calculation:". Si does have an 
inversion symmetry but, to be on a safe side, I would do the trick.

~~ serial calculation ~~

Steps are described in 
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k) under "# 
fake spin-polarized calculation for optic" section immediately before calling 
optic.

...
# fake spin-polarized calculation for optic
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
ln -s ${case}.vectorso ${case}.vectorsoup
...

It relies on the ${case} variable. Maybe it was not set up?

case=${PWD##*/}

Please check the variable and all symbolic links.

~~ parallel calculation ~~

Now when you run optic in parallel (-p) after

run_lapw ... -so -p

the same "ln ..." has to be done to all case.vectorso_XX files. To deal with 
this, I have a bash script:

# fake spin-polarized calculation for optic
echo "making symbolic link: ${case}.vspup -> ${case}.vsp"
rm ${case}.vspup
ln -s ${case}.vsp ${case}.vspup
echo "making symbolic link: ${case}.vspdn -> ${case}.vsp"
rm ${case}.vspdn
ln -s ${case}.vsp ${case}.vspdn
i="1" # init counter for parallel files
filevec=${case}.vectorso_${i} # name of vector file
while [ -f "$filevec" ] # while the vector file exists
do
  echo "$filevec exist"
  echo "making symbolic link: ${case}.vectorsoup_${i} -> $filevec"
  ln -s $filevec ${case}.vectorsoup_${i}
  i=$[$i+1] # increment the counter
  filevec=${case}.vectorso_${i} # next vector file
done

You need to verify that alter running the script you have pbe.vectorsoup_XX 
files in place.


I hope it will help
Oleg


From: Wien  on behalf of Dr. K. C. 
Bhamu 
Sent: Wednesday, March 3, 2021 14:04
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] opticcpara crashed for mstar

Dear Prof. Peter
I have tried with the new opticpara_lapw but still I am getting the same error:

x_lapw optic -so -up -p

[1] 13614
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13619
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13624
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def; rm 
-f .lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so upoptic.def   
failed
 cat *error

 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_10
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_11
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_12
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_13
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_14
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_15
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_16
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_1
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_2
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_3
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_4
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_5
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_6
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_7
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_8
 'OPTIC' -  status: OLD  form: UNFORMATTED
 'OPTIC' -  can't open unit: 10
 'OPTIC' -  filename: ./pbe.vectorsoup_9
 'OPTIC' -  status: OLD  form: UNFORMATTED
**  Error in Parallel OPTIC
**  Error in Parallel OPTIC

On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:
Are you running in k-point

Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Dr. K. C. Bhamu

Dear Prof. Peter
I have tried with the new opticpara_lapw but still I am getting the same
error:


*x_lapw optic -so -up -p*

[1] 13614
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13619
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
[1] 13624
OPTIC - ERROR
[1]  + Done  ( cd $PWD; $t $exe ${def}_${loop}.def;
rm -f .lock_$lockfile[$p] ) >> .timeop_$loop
**  OPTIC crashed!
0.151u 0.199s 0:04.15 8.1% 0+0k 6008+2104io 25pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
upoptic.def   failed
* cat *error*

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_10

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_11

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_12

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_13

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_14

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_15

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_16

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_1

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_2

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_3

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_4

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_5

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_6

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_7

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_8

 'OPTIC' -  status: OLD  form: UNFORMATTED

 'OPTIC' -  can't open unit: 10

 'OPTIC' -  filename: ./pbe.vectorsoup_9

 'OPTIC' -  status: OLD  form: UNFORMATTED

**  Error in Parallel OPTIC
**  Error in Parallel OPTIC

On Wed, Mar 3, 2021 at 11:53 PM Peter Blaha 
wrote:

> Are you running in k-point parallel mode ??
>
> Clearly, method B is missing a   -p
>
> In addition, I think the opticpara_lapw script of wien2k_19 does not
> work properly with the required case.mommat2 files.
>
> Try the attached new version.
>
> Regards
>
> Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu:
> > Dear Prof. Oleg
> >
> > I am trying to run mstar code to calculate effective mass for a
> > tetragonal system with SOC.
> > I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.
> >
> > To calculate the mstar, I am using a script given for Si(SOC).
> >
> > All steps went fine but optic code has crashed.
> > Below is the error report:
> >
> > A. Output when I run optic using a job file:
> > **  OPTIC crashed!
> > 0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
> > error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
> > upoptic.def   failed
> >   Detected input arguments = 2
> >   Input mommat file = pbe.mommat2up
> >   Degeneracy tolerance dEtol = 1e-5 [Ha]
> >   Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
> >   The input file pbe.mommat2up does not exist. Exiting
> >
> > B. Output when I run opticon terminal:
> > [kcbhamu@elpidos pbe]$ x optic -so -up
> >   emin,emax,nbvalmax  -5.007.00
> > 
> > forrtl: severe (24): end-of-file during read, unit 10, file
> > /home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup
> > Image  PCRoutineLine
> Source
> > opticc 0046CD5B  Unknown   Unknown
> Unknown
> > opticc 0048A259  Unknown   Unknown
> Unknown
> > opticc 0042F60C  mom_mat_  200
> > sph-UP_tmp.f
> > opticc 0041F94B  MAIN__469
> opmain.f
> > opticc 004047A2  Unknown   Unknown
> Unknown
> > libc-2.17.so  > >   2AF1E6804555  __libc_start_main
> >   Unknown  Unknown
> > opticc 004046A9

Re: [Wien] opticcpara crashed for mstar

2021-03-03 Thread Peter Blaha


Are you running in k-point parallel mode ??

Clearly, method B is missing a   -p

In addition, I think the opticpara_lapw script of wien2k_19 does not 
work properly with the required case.mommat2 files.


Try the attached new version.

Regards

Am 03.03.2021 um 18:58 schrieb Dr. K. C. Bhamu:

Dear Prof. Oleg

I am trying to run mstar code to calculate effective mass for a 
tetragonal system with SOC.

I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.

To calculate the mstar, I am using a script given for Si(SOC).

All steps went fine but optic code has crashed.
Below is the error report:

A. Output when I run optic using a job file:
**  OPTIC crashed!
0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so 
upoptic.def   failed

  Detected input arguments = 2
  Input mommat file = pbe.mommat2up
  Degeneracy tolerance dEtol = 1e-5 [Ha]
  Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
  The input file pbe.mommat2up does not exist. Exiting

B. Output when I run opticon terminal:
[kcbhamu@elpidos pbe]$ x optic -so -up
  emin,emax,nbvalmax  -5.00        7.00  
    
forrtl: severe (24): end-of-file during read, unit 10, file 
/home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup

Image              PC                Routine            Line        Source
opticc             0046CD5B  Unknown               Unknown  Unknown
opticc             0048A259  Unknown               Unknown  Unknown
opticc             0042F60C  mom_mat_                  200  
sph-UP_tmp.f

opticc             0041F94B  MAIN__                    469  opmain.f
opticc             004047A2  Unknown               Unknown  Unknown
libc-2.17.so >       2AF1E6804555  __libc_start_main
  Unknown  Unknown

opticc             004046A9  Unknown               Unknown  Unknown
0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticc upoptic.def   failed


Here is my case.inop file
9 1       number of k-points, first k-point
-5.0 7.0  Emin, Emax for matrix elements, NBvalMAX
2             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
3             Re zz
ON           ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 

Could you please advise me how I can get rid of this error?


Please let me know if I need to provide any additional information in 
support of my query.



Regards
Bhamu

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--
--
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.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
#!/bin/tcsh -f
#
# Run optic in parallel mode
#
# $Author: M.Lee $
# 

touch .lock_
foreach i (.lock_*)
rm $i
end

onintr exit
set name= $0
set bin = $name:h   #default directory for WIEN-executables
if !(-d $bin) set bin = .
set name= $name:t

unalias rm
alias   testinput   'if (! -e \!:1 ||  -z \!:1) goto \!:2'
alias   testerror   'if (! -z \!:1.error) goto error'

set t   = time  
set cmplx
set log = :parallel
set defmach = `hostname`
set updn# spinpolarization switch
set dnup= 'dn'  # spinpolarization switch
set sc  # semicore-switch
set hf  # hybrid-switch
set so  # spinorbit-switch
set remote = ssh
set tmp_dir = /tmp
set init = init:
set res  = residue:
set taskset0
set taskset='no'  

set scratch =  

if ( $?SCRATCH && $SCRATCH != '') then
  set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ # we are afraid
# different settings in different
# computing centers
#use global variable for scratch if set
endif



# In this section use 0 to turn of an option, 1 to turn it on, 
# respectively choose a value

set useremote   = 1 # using remote shell to launch processes
setenv DELAY 0.1  # delay launching of processes by n seconds
set debug   = 0 # set verbosity of debugging output

[Wien] opticcpara crashed for mstar

2021-03-03 Thread Dr. K. C. Bhamu

Dear Prof. Oleg

I am trying to run mstar code to calculate effective mass for a tetragonal
system with SOC.
I am using Wien2k_19.2 compiled with mkl+ifort on a cluster.

To calculate the mstar, I am using a script given for Si(SOC).

All steps went fine but optic code has crashed.
Below is the error report:

A. Output when I run optic using a job file:
**  OPTIC crashed!
0.141u 0.434s 0:05.06 11.2% 0+0k 3560+1384io 4pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticcpara -up -c -so
upoptic.def   failed
 Detected input arguments = 2
 Input mommat file = pbe.mommat2up
 Degeneracy tolerance dEtol = 1e-5 [Ha]
 Confirming text-to-number conversion dEtol =  1.0E-05 [Ha]
 The input file pbe.mommat2up does not exist. Exiting

B. Output when I run opticon terminal:
[kcbhamu@elpidos pbe]$ x optic -so -up
 emin,emax,nbvalmax  -5.007.00
 
forrtl: severe (24): end-of-file during read, unit 10, file
/home/kcbhamu/work/mstar/hossan/automa/pbe/./pbe.vectorsoup
Image  PCRoutineLineSource
opticc 0046CD5B  Unknown   Unknown  Unknown
opticc 0048A259  Unknown   Unknown  Unknown
opticc 0042F60C  mom_mat_  200
sph-UP_tmp.f
opticc 0041F94B  MAIN__469  opmain.f
opticc 004047A2  Unknown   Unknown  Unknown
libc-2.17.so   2AF1E6804555
__libc_start_main Unknown  Unknown
opticc 004046A9  Unknown   Unknown  Unknown
0.000u 0.002s 0:00.00 0.0% 0+0k 408+64io 2pf+0w
error: command   /home/kcbhamu/soft/w2k192/opticc upoptic.def   failed


Here is my case.inop file
9 1   number of k-points, first k-point
-5.0 7.0  Emin, Emax for matrix elements, NBvalMAX
2 number of choices (columns in *outmat): 2: hex or tetrag. case
1 Re xx
3 Re zz
ON   ON/OFF   writes MME to unit 4

Choices:
1..Re 
2..Re 
3..Re 
4..Re 
5..Re 
6..Re 
7..Im 
8..Im 
9..Im 

Could you please advise me how I can get rid of this error?


Please let me know if I need to provide any additional information in
support of my query.


Regards
Bhamu
___
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Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

Re: [Wien] opticcpara crashed for mstar

[Wien] opticcpara crashed for mstar

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