Re: [Wien] about effective mass

2021-03-18 Thread Dr. K. C. Bhamu 
You can use Wien2k_19.1 too. You need to specify the path of mstar code.

Bhamu

On Fri, Mar 19, 2021 at 9:43 AM Ramazan KATIRCI 
wrote:

> Sorry, I forgot to send th name of the article: Its name is "Perturbation
> approach to ab initio e ective mass calculations"
>
> - Original Message -
> From: "Ramazan KATIRCI" 
> To: "wien" 
> Sent: Friday, March 19, 2021 7:11:57 AM
> Subject: Re: [Wien] about effective mass
>
> In the article below, it says hat WIEN2k version 20.1 wasused. This
> version is not availabe on the website. I could not find this version.
> Where can I find it.
>
> Best regards
>
>
> - Original Message -
> From: "Rubel, Oleg" 
> To: "wien" 
> Sent: Thursday, March 18, 2021 11:27:40 PM
> Subject: Re: [Wien] about effective mass
>
> It can be related to "WIEN2k compatibility note" in README.md (
> https://github.com/rubel75/mstar)
>
> 
> From: Wien  on behalf of Ramazan
> KATIRCI 
> Sent: Thursday, March 18, 2021 13:36
> To: wien
> Subject: Re: [Wien] about effective mass
>
> Hello,
>
> Thank you so much, your suggesions about the scratch solved my problem.
> But another problem emerged. I added the bash output error below. This
> problem emerged when the mstar program run. The other script (scf, optic
> etc.) completed normally. Thank you in advance for your help.
>
> The bash output:
>  The input file w2_3.mommat2up was found.
>   number of lines in mommat file = 327804
>  Entering the main loop...
>  ERROR reading the line from mommat file containing
>   1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10
> 0.313031E-16-0.174125E-10   0.
> line number 5
>  while expecting something like this
>   1  32 0.270604E-02 0.659085E-03
> 0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
> (base) -bash-4.2$
>
>
> Sincerely
> Ramazan
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> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] about effective mass

2021-03-18 Thread Ramazan KATIRCI 
Sorry, I forgot to send th name of the article: Its name is "Perturbation 
approach to ab initio eective mass calculations"

- Original Message -
From: "Ramazan KATIRCI" 
To: "wien" 
Sent: Friday, March 19, 2021 7:11:57 AM
Subject: Re: [Wien] about effective mass

In the article below, it says hat WIEN2k version 20.1 wasused. This version is 
not availabe on the website. I could not find this version. Where can I find it.

Best regards


- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 11:27:40 PM
Subject: Re: [Wien] about effective mass

It can be related to "WIEN2k compatibility note" in README.md 
(https://github.com/rubel75/mstar)


From: Wien  on behalf of Ramazan 
KATIRCI 
Sent: Thursday, March 18, 2021 13:36
To: wien
Subject: Re: [Wien] about effective mass

Hello,

Thank you so much, your suggesions about the scratch solved my problem. But 
another problem emerged. I added the bash output error below. This problem 
emerged when the mstar program run. The other script (scf, optic etc.) 
completed normally. Thank you in advance for your help.

The bash output:
 The input file w2_3.mommat2up was found.
  number of lines in mommat file = 327804
 Entering the main loop...
 ERROR reading the line from mommat file containing
  1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10 
0.313031E-16-0.174125E-10   0.
line number 5
 while expecting something like this
  1  32 0.270604E-02 0.659085E-03 
0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
(base) -bash-4.2$


Sincerely
Ramazan
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Re: [Wien] about effective mass

2021-03-18 Thread Ramazan KATIRCI 
In the article below, it says hat WIEN2k version 20.1 wasused. This version is 
not availabe on the website. I could not find this version. Where can I find it.

Best regards


- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 11:27:40 PM
Subject: Re: [Wien] about effective mass

It can be related to "WIEN2k compatibility note" in README.md 
(https://github.com/rubel75/mstar)


From: Wien  on behalf of Ramazan 
KATIRCI 
Sent: Thursday, March 18, 2021 13:36
To: wien
Subject: Re: [Wien] about effective mass

Hello,

Thank you so much, your suggesions about the scratch solved my problem. But 
another problem emerged. I added the bash output error below. This problem 
emerged when the mstar program run. The other script (scf, optic etc.) 
completed normally. Thank you in advance for your help.

The bash output:
 The input file w2_3.mommat2up was found.
  number of lines in mommat file = 327804
 Entering the main loop...
 ERROR reading the line from mommat file containing
  1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10 
0.313031E-16-0.174125E-10   0.
line number 5
 while expecting something like this
  1  32 0.270604E-02 0.659085E-03 
0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
(base) -bash-4.2$


Sincerely
Ramazan
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Re: [Wien] Wien2k for HPC

2021-03-18 Thread Peter Blaha 

There could be several problems.

One is how the permissions are set.
The idea is that the "others" have no access at all,
while the wien2k directory should belong to a special group (eg group 
"wien2k") with rx permission; and all users, belonging to this group can 
then use wien2k "in principle".


The second thing is of course that each user must set his environment 
and execute


userconfig_lapw

Then logout/login and wien2k should be in your PATH.

PS: I strongly recommend that you read the UG and checkout the pdf + 
video about "Installation" at www.wien2k.at (workshops ...)


Am 18.03.2021 um 16:20 schrieb Microsoft.com team:

Dear wien2k team and developers
I would like to install wien2k_19 on cluster.
However, I asked the team of HPC to not to permit public to use it.
It happened but they are not able to execute it from any directory 
except from wien_root directory
How can I execute it from any directory.. I know that this is possible 
using bachrc file on my pc but what about clustered!.

Thanks a lot.
Tarek Hammad.


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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
-
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Re: [Wien] about effective mass

2021-03-18 Thread Rubel, Oleg 
It can be related to "WIEN2k compatibility note" in README.md 
(https://github.com/rubel75/mstar)


From: Wien  on behalf of Ramazan 
KATIRCI 
Sent: Thursday, March 18, 2021 13:36
To: wien
Subject: Re: [Wien] about effective mass

Hello,

Thank you so much, your suggesions about the scratch solved my problem. But 
another problem emerged. I added the bash output error below. This problem 
emerged when the mstar program run. The other script (scf, optic etc.) 
completed normally. Thank you in advance for your help.

The bash output:
 The input file w2_3.mommat2up was found.
  number of lines in mommat file = 327804
 Entering the main loop...
 ERROR reading the line from mommat file containing
  1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10 
0.313031E-16-0.174125E-10   0.
line number 5
 while expecting something like this
  1  32 0.270604E-02 0.659085E-03 
0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
(base) -bash-4.2$


Sincerely
Ramazan
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[Wien] Error in parallel LAPW2

2021-03-18 Thread Anupriya Nyayban 
Dear experts and users,

I was calculating the volume optimization in parallel (with 8 cores) of an
orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
(Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
which states "error in parallel lapw2". The scf calculations have been
completed for the volume changes of -10, -5, 0, 5%.

Looking forward for your suggestion.
If you need any additional information please let me know.

Thank you in advance.

-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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Re: [Wien] about effective mass

2021-03-18 Thread Ramazan KATIRCI 
Hello,

Thank you so much, your suggesions about the scratch solved my problem. But 
another problem emerged. I added the bash output error below. This problem 
emerged when the mstar program run. The other script (scf, optic etc.) 
completed normally. Thank you in advance for your help.

The bash output:
 The input file w2_3.mommat2up was found.
  number of lines in mommat file = 327804
 Entering the main loop...
 ERROR reading the line from mommat file containing
  1   1-0.129114E-16-0.348249E-10 0.671895E-17-0.174125E-10 
0.313031E-16-0.174125E-10   0.
line number 5
 while expecting something like this
  1  32 0.270604E-02 0.659085E-03 
0.555417E-03-0.308709E-02-0.132694E-11-0.600436E-11   2.35217055
(base) -bash-4.2$


Sincerely
Ramazan


- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 7:32:30 PM
Subject: Re: [Wien] about effective mass

SCRATCH is a good point. The Si tutorail assumed that that vector files are in 
the same folder as the WIEN2k case. To make it error-proof I added in the 
begining

# SCRATCH setting will ensure that vector files are in the case folder
export SCRATCH=./

to the tutorial script at 
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)

Thank you
Oleg


From: Wien  on behalf of Peter Blaha 

Sent: Thursday, March 18, 2021 10:10
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

Another possibility:

You have a very funny   SCRATCH  variable:

/home/wien2k/jobs_w2/scratch/Si.vectorsoup

Maybe there is something wrong. ?

echo $SCRATCH
cat *lapwso.def
cat *optic.def

Compare the case.vectorso   lines.

After   lapwso the vector files should be where it says in the def file.

-
Is this from a batch job, and you are using some local SCRATCH ???
Then the vector files in $SCRATCH  are probably not available anymore
once the job has finished.
---

But all this are some hints, which can be totally wrong, since you are
not telling us any details.
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Re: [Wien] about effective mass

2021-03-18 Thread Rubel, Oleg 
SCRATCH is a good point. The Si tutorail assumed that that vector files are in 
the same folder as the WIEN2k case. To make it error-proof I added in the 
begining

# SCRATCH setting will ensure that vector files are in the case folder
export SCRATCH=./

to the tutorial script at 
https://github.com/rubel75/mstar/wiki/Tutorial-Si-with-SOC-(WIEN2k)

Thank you
Oleg


From: Wien  on behalf of Peter Blaha 

Sent: Thursday, March 18, 2021 10:10
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

Another possibility:

You have a very funny   SCRATCH  variable:

/home/wien2k/jobs_w2/scratch/Si.vectorsoup

Maybe there is something wrong. ?

echo $SCRATCH
cat *lapwso.def
cat *optic.def

Compare the case.vectorso   lines.

After   lapwso the vector files should be where it says in the def file.

-
Is this from a batch job, and you are using some local SCRATCH ???
Then the vector files in $SCRATCH  are probably not available anymore
once the job has finished.
---

But all this are some hints, which can be totally wrong, since you are
not telling us any details.
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Re: [Wien] SO+HF calculations

2021-03-18 Thread Microsoft.com team 
Dear Prof. Gavin
Thanks a lot for your help.


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On Mar 17, 2021, at 6:17 AM, Gavin Abo 
mailto:gs...@crimson.ua.edu>> wrote:

I'm not an expert on hf calculations, but the WIEN2k 19.1 (19.2) UG [1] has on 
page 53 under Spin-orbit coupling has:

run(sp)lapw -hf -so...

I'm not seeing your command with the combined "-hf -so" options like in the UG 
and post at [2].

[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[2] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18305.html

On 3/16/2021 5:48 PM, Tarek Hammad wrote:
Dear Wien2k team and developers

I would like to run SO + hf calculations for semiconducting material , so, I 
ask about the steps of computations

For instance:

it could be

1- Normal PBE initialization and scf run.

2- Initi_so

3- run_lapw -so

4- init_lapw -hf

5- run_lapw -hf

Thanks a lot for your help.

Kind regards

Dr. Tarek Hammad.

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Re: [Wien] SO+HF calculations

2021-03-18 Thread Microsoft.com team 
Dear Prof. Blaha
Thanks a lot for your help.

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On Mar 17, 2021, at 9:56 AM, Peter Blaha 
mailto:pbl...@theochem.tuwien.ac.at>> wrote:

No, your commands are not ok.

I would like to run SO + hf calculations for semiconducting material ,
so, I ask about the steps of computations

 1- Normal PBE initialization and scf run.

 2- Initi_so

 3- run_lapw -so

So far ok. (always do a PBE (+so) calculation first).  Now:

save_lapw   pbe_so

init_hf(and not init_lapw -hf  !!!). Here you need to know
how many bands you need and select small, but still decent k-mesh

run_lapw -hf -so   (of course you need both switches when you want
hf+so)


 4- init_lapw -hf

 5- run_lapw -hf

 Thanks a lot for your help.

 Kind regards

 Dr. Tarek Hammad.




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[Wien] Wien2k for HPC

2021-03-18 Thread Microsoft.com team 
Dear wien2k team and developers
I would like to install wien2k_19 on cluster.
However, I asked the team of HPC to not to permit public to use it.
It happened but they are not able to execute it from any directory except from 
wien_root directory
How can I execute it from any directory.. I know that this is possible using 
bachrc file on my pc but what about clustered!.
Thanks a lot.
Tarek Hammad.


Get BlueMail for Android
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Re: [Wien] about effective mass

2021-03-18 Thread Lyudmila Dobysheva 

18.03.2021 07:51, Ramazan KATIRCI wrote:

upoptic.error file
'OPTIC' -  can't open unit: 10
  'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
  'OPTIC' -  status: OLD  form: UNFORMATTED


You can see that there is no file Si.vectorsoup. It should be formed by 
the program lapwso -up.

Search here why it is absent.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] about effective mass

2021-03-18 Thread Peter Blaha 

Another possibility:

You have a very funny   SCRATCH  variable:

/home/wien2k/jobs_w2/scratch/Si.vectorsoup

Maybe there is something wrong. ?

echo $SCRATCH
cat *lapwso.def
cat *optic.def

Compare the case.vectorso   lines.

After   lapwso the vector files should be where it says in the def file.

-
Is this from a batch job, and you are using some local SCRATCH ???
Then the vector files in $SCRATCH  are probably not available anymore 
once the job has finished.

---

But all this are some hints, which can be totally wrong, since you are 
not telling us any details.


Am 18.03.2021 um 14:43 schrieb Rubel, Oleg:

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 Ramazan KATIRCI 

Sent: Thursday, March 18, 2021 09:39
To: wien
Subject: Re: [Wien] about effective mass

I am sorry, the page is always not available. I do not know the reason but I 
can not reach the links the from mail-archive.com web site

- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 3:41:17 PM
Subject: Re: [Wien] about effective mass

Please check the explanation here 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html
It might be relebant to this case too.

Oleg


From: Wien  on behalf of Lyudmila Dobysheva 

Sent: Thursday, March 18, 2021 06:51
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

18.03.2021 07:51, Ramazan KATIRCI wrote:

upoptic.error file
'OPTIC' -  can't open unit: 10
   'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
   'OPTIC' -  status: OLD  form: UNFORMATTED


You can see that there is no file Si.vectorsoup. It should be formed by
the program lapwso -up.
Search here why it is absent.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] about effective mass

2021-03-18 Thread Rubel, Oleg 
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 Ramazan 
KATIRCI 
Sent: Thursday, March 18, 2021 09:39
To: wien
Subject: Re: [Wien] about effective mass

I am sorry, the page is always not available. I do not know the reason but I 
can not reach the links the from mail-archive.com web site

- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 3:41:17 PM
Subject: Re: [Wien] about effective mass

Please check the explanation here 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html
It might be relebant to this case too.

Oleg


From: Wien  on behalf of Lyudmila 
Dobysheva 
Sent: Thursday, March 18, 2021 06:51
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

18.03.2021 07:51, Ramazan KATIRCI wrote:
> upoptic.error file
> 'OPTIC' -  can't open unit: 10
>   'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
>   'OPTIC' -  status: OLD  form: UNFORMATTED

You can see that there is no file Si.vectorsoup. It should be formed by
the program lapwso -up.
Search here why it is absent.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
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Re: [Wien] about effective mass

2021-03-18 Thread Ramazan KATIRCI 
I am sorry, the page is always not available. I do not know the reason but I 
can not reach the links the from mail-archive.com web site

- Original Message -
From: "Rubel, Oleg" 
To: "wien" 
Sent: Thursday, March 18, 2021 3:41:17 PM
Subject: Re: [Wien] about effective mass

Please check the explanation here 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html
It might be relebant to this case too.

Oleg


From: Wien  on behalf of Lyudmila 
Dobysheva 
Sent: Thursday, March 18, 2021 06:51
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

18.03.2021 07:51, Ramazan KATIRCI wrote:
> upoptic.error file
> 'OPTIC' -  can't open unit: 10
>   'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
>   'OPTIC' -  status: OLD  form: UNFORMATTED

You can see that there is no file Si.vectorsoup. It should be formed by
the program lapwso -up.
Search here why it is absent.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
___
Wien mailing list
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Re: [Wien] about effective mass

2021-03-18 Thread Rubel, Oleg 
Please check the explanation here 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20845.html
It might be relebant to this case too.

Oleg


From: Wien  on behalf of Lyudmila 
Dobysheva 
Sent: Thursday, March 18, 2021 06:51
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] about effective mass

18.03.2021 07:51, Ramazan KATIRCI wrote:
> upoptic.error file
> 'OPTIC' -  can't open unit: 10
>   'OPTIC' -  filename: /home/wien2k/jobs_w2/scratch/Si.vectorsoup
>   'OPTIC' -  status: OLD  form: UNFORMATTED

You can see that there is no file Si.vectorsoup. It should be formed by
the program lapwso -up.
Search here why it is absent.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
Skype: lyuka18 (office), lyuka17 (home)
E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)
___
Wien mailing list
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
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