subject:"Re\: \[Wien\] Error in parabolfit_lapw for 4D optimization of monoclinic structure"

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-26 Thread Peter Blaha


The files you send are much too large.

Anyway, case.ene and case.latparam must look like:

   -12035.77743100
   -12035.75697968
   -12035.79115863
  
and
 12.44102  9.30176 15.97764   1.277
 12.44102  9.30176 15.81786   1.277
 12.56668  9.30176 15.97764   1.277
 12.69235  9.30176 15.97764   1.277
...

The attached parabolfit_lapw should do this (the wien2k_21 script 
produces wrong ene and latparam files for 4D case.


In addition, since your monoclinic angle is   gamma, you need to specify 
-g  (otherwise you will always get angle alpha, which is always the same).


PS: I saw that you did not optimize the internal positions in the scf 
files, so these energies are probably not very good since they were done 
with fixed positions. You should optimize positions with   run -min 





--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-#!/bin/tcsh -f

set file= `pwd`
set file= $file:t   #tail of file-names
unset help
unset type
unset scf
set angle

while ($#argv)
  switch ($1)
  case -h:
set help
shift; breaksw
  case -t:
shift
set type = $1
shift; breaksw
  case -p:
#shift
set terminal = png
shift; breaksw
  case -f:
shift; set file = $1
shift; breaksw
  case -scf:
shift; set scf=`/bin/ls $1`
#shift; set scf="$1"
shift; breaksw
  case -a:
set angle = a
shift; breaksw
  case -b:
set angle = b
shift; breaksw
  case -g:
set angle = g
shift; breaksw
  default:
shift; breaksw
  endsw
end
if ($?help) goto help

if !($?type) then
echo 'enter dimensionality (2-4) of fit:'
set type=$<
endif

if( $type == '2' ) then
  if( ! $?scf ) set scf='*a+c*.scf'
  #  grepline :ene "$scf" 1 -s| cut -c40- >$file.ene  
  #  grepline :lat "$scf" 1 -s| cut -c36->$file.latparam  
  grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene
  grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files|cut -c10- 
>$file.latparam
else if( $type == '3' ) then
  if( ! $?scf ) set scf='*abc*.scf'
#  grepline :ene "$scf" 1 -s| cut -c40- >$file.ene
#  grepline :lat "$scf" 1 -s| cut -c27->$file.latparam
  grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene
  grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.latparam
else if( $type == '4' ) then
  if( ! $?scf ) set scf='*mon*.scf'
  #  grepline :ene "$scf" 1 -s| cut -c40- >$file.ene  
  #  grepline :lat "$scf" 1 -s| cut -c27->$file.latparam  
  grepline :ene "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.ene
  grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files >$file.latparam
  if($angle == 'b') then
  grepline :lat "$scf" 1 -s|cut -d = -f 2|grep -v files| cut -c1-30,40- 
>$file.latparam  
  endif
  if($angle == 'g') then
  grepline :lat "$scf" 1 -s| cut -d = -f 2|grep -v files | cut -c1-30,50- 
>$file.latparam  
  endif 
endif

echo The following scf files were used for analysis: 
foreach i ($scf)
  echo $i
end
echo " "

echo "$file.ene and $file.latparam generated"
echo " "

echo $type | x_lapw -f $file eosfit6

exit(0)

help:
cat <___
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-23 Thread Gavin Abo

From the error message, it looks like the program (eosfit6) encounters 
an issue reading in the energy values in your opt_bZn2V2O7_0.7GPa.ene file.


As Lyudmila has already mentioned [1], if you need additional help with 
that, you would need to provide the opt_bZn2V2O7_0.7GPa.ene file.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg22119.html


Kind Regards,
Gavin
WIEN2k user


On 11/22/2022 12:35 AM, ma.azadparvar wrote:


Dear Gavin,

Thanks for your reply. I am using WIEN2k 21.1.

The command << parabolfit_lapw -t 4 -f case -g >> is correct and 
generates case.ene  and case.latparam.


Unfortunately, I have faced another error:

opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated

  Enter dimension of fit (number of variable lattice parameters, 1-6):

4  fitcase 15  parameter

forrtl: severe (59): list-directed I/O syntax error, unit 10, file 
/home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene


Image PC Routine Line Source

eosfit6 0047B87B Unknown Unknown  Unknown

eosfit6 0044A652 Unknown Unknown  Unknown

eosfit6 0044907C Unknown Unknown  Unknown

eosfit6 00403EED MAIN__ 67  eosfit6.f

eosfit6 00403822 Unknown Unknown  Unknown

libc.so.6 14D41DC01D90 Unknown Unknown  Unknown

libc.so.6 14D41DC01E40 __libc_start_main Unknown  Unknown

eosfit6 00403725 Unknown Unknown  Unknown

0.000u 0.012s 0:00.01 100.0%    0+0k 0+0io 0pf+0w

error: command   /home/path/wien2k/eosfit6 eosfit6.def   failed

I have checked case.ene and case.scf files related to the pointed line 
(67) but I could not find any bad numbers or any errors.


Please let me know how to fix it.

Best regards.

*Maliheh Azadparvar*___
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-22 Thread Lyudmila Dobysheva via Wien


22.11.2022 11:35, ma.azadparvar wrote:
The command << parabolfit_lapw -t 4 -f case -g >> is correct and 
generates case.ene  and case.latparam.

Unfortunately, I have faced another error:
opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated
   Enter dimension of fit (number of variable lattice parameters, 1-6):
4  fitcase 15  parameter
forrtl: severe (59): list-directed I/O syntax error, unit 10, file 
/home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene

...

error: command   /home/path/wien2k/eosfit6 eosfit6.def   failed
I have checked case.ene and case.scf files related to the pointed line 
(67) but I could not find any bad numbers or any errors.


It's better that you send us the whole info at once.
Send exactly the command you put and the output of the program to 
terminal and the files that it created.

Send the files .ene and .latparam
Try the same in directory with a simpler and shorter name, sometimes I 
had errors when the names of files were too long, or with some unusual 
symbols (for example your files have two points in the name...).

I prefer making parabolfit without keys and answering the questions.

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] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-21 Thread ma.azadparvar

Dear Gavin,

Thanks for your reply. I am using WIEN2k 21.1.

The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates 
case.ene  and case.latparam.

Unfortunately, I have faced another error:

opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated

  Enter dimension of fit (number of variable lattice parameters, 1-6):

   4  fitcase  15  parameter

forrtl: severe (59): list-directed I/O syntax error, unit 10, file 
/home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene

Image  PCRoutineLineSource

eosfit60047B87B  Unknown   Unknown  Unknown

eosfit60044A652  Unknown   Unknown  Unknown

eosfit60044907C  Unknown   Unknown  Unknown

eosfit600403EED  MAIN__ 67  eosfit6.f

eosfit600403822  Unknown   Unknown  Unknown

libc.so.6  14D41DC01D90  Unknown   Unknown  Unknown

libc.so.6  14D41DC01E40  __libc_start_main Unknown  Unknown

eosfit600403725  Unknown   Unknown  Unknown

0.000u 0.012s 0:00.01 100.0%0+0k 0+0io 0pf+0w

error: command   /home/path/wien2k/eosfit6 eosfit6.def   failed

I have checked case.ene and case.scf files related to the pointed line (67) but 
I could not find any bad numbers or any errors.

Please let me know how to fix it.

Best regards.

Maliheh Azadparvar

From: Wien  on behalf of Gavin Abo 

Sent: Tuesday, November 22, 2022 6:32:08 AM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic 
structure

CAUTION: This email originated from outside the organization.

What version of WIEN2k are you using?

In the Linux terminal, try entering the command:

parabolfit_lapw -h

If the WIEN2k version you are using has the old buggy script, it should return:

parabolfit_lapw [ -t 2/3/4 ]  [ -f FILEHEAD ] [ -scf '*xxx*.scf' ]

If it is using the new WIEN2k 21.1 script, it should return the new -g option:

parabolfit_lapw [ -t 2/3/4 ]  [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]

If I recall correctly, another user got a monoclinic calculation work in WIEN2k 
21.1 using commands similar to:

cd case

parabolfit_lapw -t 4 -f case -g

For your calculation, that would likely  be:

cd opt_bZn2V2O7_0.7GPa

parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g

I don't have monoclinc files to test it, but "-t 2/3/4" in the command of your 
email below instead of "-t 4" could maybe lead to errors.

Kind Regards,

Gavin

WIEN2k user

On 11/21/2022 5:46 PM, ma.azadparvar wrote:

Dear prof. Blaha,

Thank you for your reply. “Case” is not a real name. I wrote  “case” to avoid 
writing a long name.

The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files 
is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not 
correct?!

Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists.

Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” 
and the error exists too.

I cannot solve this problem. Please guide me to solve it.

Maliheh Azadparvar

From: Wien 

 on behalf of Peter Blaha 

Sent: Sunday, November 20, 2022 6:32:35 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic 
structure

CAUTION: This email originated from outside the organization.

Are your files   "Case*"  or "case*"  ?
What is the name of your directory ?

The capital letter makes a big difference.

Otherwise, I believe you used   -f FILEHEAD   in a wrong way (and this
option may even not work).

If our directory is called "case" and all your files also start with
"case", you should not use   -f filehead.   This option is only used
when the files are named differently than the directory.

I suggest you repeat parabolfit without this option.

Otherwise it could be that you should edit the following line in parabolfit:

echo $type | x_lapw  eosfit6
change to:
echo $type | x_lapw -f $file eosfit6

Am 20.11.2022 um 10:22 schrieb ma.azadparvar:
> Dear Wien2k users,
>
> I have optimized a monoclinic structure with option 7 "vary A, B, C ,
> and gamma (4D-case) monoclinic lattice". After optimization without any
> error (using 7 81 1%), I want to obtain lattice parameters. So by
> running the “parabolfit_lapw”:
>
>parabolfit_lapw  -t 2/3/4   -f FILEHEAD -scf '*case*.scf'  -g
>
> After running, I have faced with following  error:
>
> /bin/ls:no match.
>
> The following scf files were used for analysis:
>
> Case_1_defult.scf
>
> .
>
> .
>
> .
>
> Case_81_defult.scf
>
> FILEHEAD.ene and FILEHEAD.latparam generated
>
>

Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-21 Thread Gavin Abo

What version of WIEN2k are you using?

In the Linux terminal, try entering the command:

parabolfit_lapw -h

If the WIEN2k version you are using has the old buggy script, it should 
return:

parabolfit_lapw [ -t 2/3/4 ]  [ -f FILEHEAD ] [ -scf '*xxx*.scf' ]

If it is using the new WIEN2k 21.1 script, it should return the new -g 
option:

parabolfit_lapw [ -t 2/3/4 ]  [ -f FILEHEAD ] [ -scf '*xxx*.scf' ] [-a/b/g]

If I recall correctly, another user got a monoclinic calculation work in 
WIEN2k 21.1 using commands similar to:

cd case

parabolfit_lapw -t 4 -f case -g

For your calculation, that would likely  be:

cd opt_bZn2V2O7_0.7GPa

parabolfit_lapw -t 4 -f opt_bZn2V2O7_0.7GPa -g

I don't have monoclinc files to test it, but "-t 2/3/4" in the command 
of your email below instead of "-t 4" could maybe lead to errors.

Kind Regards,

Gavin

WIEN2k user

On 11/21/2022 5:46 PM, ma.azadparvar wrote:

Dear prof. Blaha,

Thank you for your reply. “Case” is not a real name. I wrote  “case” 
to avoid writing a long name.

The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the 
SCF files is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. 
Maybe it's not correct?!

Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that 
error exists.

Also, I changed the parabolfit script to “echo $type | x_lapw -f $file 
eosfit6” and the error exists too.

I cannot solve this problem. Please guide me to solve it.

*Maliheh Azadparvar*

*From:* Wien  on behalf of 
Peter Blaha 

*Sent:* Sunday, November 20, 2022 6:32:35 PM
*To:* wien@zeus.theochem.tuwien.ac.at
*Subject:* Re: [Wien] Error in parabolfit_lapw for 4D optimization of 
monoclinic structure

CAUTION: This email originated from outside the organization.

Are your files   "Case*"  or "case*"  ?
What is the name of your directory ?

The capital letter makes a big difference.

Otherwise, I believe you used   -f FILEHEAD   in a wrong way (and this
option may even not work).

If our directory is called "case" and all your files also start with
"case", you should not use   -f filehead.   This option is only used
when the files are named differently than the directory.

I suggest you repeat parabolfit without this option.

Otherwise it could be that you should edit the following line in 
parabolfit:

echo $type | x_lapw  eosfit6
change to:
echo $type | x_lapw -f $file eosfit6

Am 20.11.2022 um 10:22 schrieb ma.azadparvar:
> Dear Wien2k users,
>
> I have optimized a monoclinic structure with option 7 "vary A, B, C ,
> and gamma (4D-case) monoclinic lattice". After optimization without any
> error (using 7 81 1%), I want to obtain lattice parameters. So by
> running the “parabolfit_lapw”:
>
>parabolfit_lapw -t 2/3/4   -f FILEHEAD -scf '*case*.scf'  -g
>
> After running, I have faced with following  error:
>
> /bin/ls:no match.
>
> The following scf files were used for analysis:
>
> Case_1_defult.scf
>
> .
>
> .
>
> .
>
> Case_81_defult.scf
>
> FILEHEAD.ene and FILEHEAD.latparam generated
>
> ERROR IN OPENING UNIT: 10
>
> FILE NAME:
>
> Case.ene
>
> STATUS:old
>
> FORM:formatted
>
> OPEN FAILED
>
> 0.008u   0.004s    0:00.01   0.0%  0+0k 0+0io   0pf+0w
>
>
> Please let me know how to solve this problem?
>
> Thank you in advance.
>
>
>
> *Maliheh Azadparvar*
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at: 
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at
-___
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-21 Thread ma.azadparvar

Dear prof. Blaha,


Thank you for your reply. “Case” is not a real name. I wrote  “case” to avoid 
writing a long name.

The folder name is opt_bZn2V2O7_0.7GPa and the automatic name of the SCF files 
is opt_bZn2V2O7_0.7GPa_mon___number of structure_defult.scf. Maybe it's not 
correct?!

Anyway, I repeat “parabolfit_lapw “ without (-f FILEHEAD) and that error exists.

Also, I changed the parabolfit script to “echo $type | x_lapw -f $file eosfit6” 
and the error exists too.

I cannot solve this problem. Please guide me to solve it.

Maliheh Azadparvar




From: Wien  on behalf of Peter Blaha 

Sent: Sunday, November 20, 2022 6:32:35 PM
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic 
structure

CAUTION: This email originated from outside the organization.

Are your files   "Case*"  or "case*"  ?
What is the name of your directory ?

The capital letter makes a big difference.

Otherwise, I believe you used   -f FILEHEAD   in a wrong way (and this
option may even not work).

If our directory is called "case" and all your files also start with
"case", you should not use   -f filehead.   This option is only used
when the files are named differently than the directory.

I suggest you repeat parabolfit without this option.


Otherwise it could be that you should edit the following line in parabolfit:

echo $type | x_lapw  eosfit6
change to:
echo $type | x_lapw -f $file eosfit6


Am 20.11.2022 um 10:22 schrieb ma.azadparvar:
> Dear Wien2k users,
>
> I have optimized a monoclinic structure with option 7 "vary A, B, C ,
> and gamma (4D-case) monoclinic lattice". After optimization without any
> error (using 7 81 1%), I want to obtain lattice parameters. So by
> running the “parabolfit_lapw”:
>
>parabolfit_lapw  -t 2/3/4   -f FILEHEAD -scf '*case*.scf'  -g
>
> After running, I have faced with following  error:
>
> /bin/ls:no match.
>
> The following scf files were used for analysis:
>
> Case_1_defult.scf
>
> .
>
> .
>
> .
>
> Case_81_defult.scf
>
> FILEHEAD.ene and FILEHEAD.latparam generated
>
> ERROR IN OPENING UNIT: 10
>
> FILE NAME:
>
> Case.ene
>
> STATUS:old
>
> FORM:formatted
>
> OPEN FAILED
>
> 0.008u   0.004s0:00.01   0.0%  0+0k   0+0io   0pf+0w
>
>
> Please let me know how to solve this problem?
>
> Thank you in advance.
>
>
>
> *Maliheh Azadparvar*
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at
-
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

2022-11-20 Thread Peter Blaha


Are your files   "Case*"  or "case*"  ?
What is the name of your directory ?

The capital letter makes a big difference.

Otherwise, I believe you used   -f FILEHEAD   in a wrong way (and this 
option may even not work).


If our directory is called "case" and all your files also start with 
"case", you should not use   -f filehead.   This option is only used 
when the files are named differently than the directory.


I suggest you repeat parabolfit without this option.


Otherwise it could be that you should edit the following line in parabolfit:

echo $type | x_lapw  eosfit6
change to:
echo $type | x_lapw -f $file eosfit6


Am 20.11.2022 um 10:22 schrieb ma.azadparvar:

Dear Wien2k users,

I have optimized a monoclinic structure with option 7 "vary A, B, C , 
and gamma (4D-case) monoclinic lattice". After optimization without any 
error (using 7 81 1%), I want to obtain lattice parameters. So by 
running the “parabolfit_lapw”:



parabolfit_lapw  -t 2/3/4   -f FILEHEAD -scf '*case*.scf'  -g


After running, I have faced with following  error:

/bin/ls:no match.

The following scf files were used for analysis:

Case_1_defult.scf

.

.

.

Case_81_defult.scf

FILEHEAD.ene and FILEHEAD.latparam generated

ERROR IN OPENING UNIT: 10

FILE NAME:

Case.ene

STATUS:old

FORM:formatted

OPEN FAILED

0.008u   0.004s    0:00.01   0.0%              0+0k   0+0io   0pf+0w


Please let me know how to solve this problem?

Thank you in advance.



*Maliheh Azadparvar*


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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

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