Re: [Wien] ERROR Iin using LDA

[Peter Blaha]

Yes, I can confirm this fix.

(I could not reproduce the problem, because I already had applied this 
fix in my sources. This was done during the busy workshop,and I forgot 
to document it).


Thanks for the solution.

Peter Blaha

Am 28.05.2024 um 07:27 schrieb Gavin Abo:


I think I found the cause of the runtime gfortran compiled lapw0 error 
given in the previous post below.


In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) )

Also, on line 2651, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(1,1,1,1:9) )

One of the above two allocates CFFT_STR_GGA which should explain why 
there is no issue when its a GGA calculation.


However, where the error seems to be happening with LDA is on line 
2655 having:


CFFT_STR_GGA = ZEROC

The cause seems to be CFFT_STR_GGA being used without being allocated 
in the LDA case (or more broadly when its not a GGA case).  The  error 
goes away if the line 2655 is changed to:


IF(GGA_SWITCH .eqv. .TRUE.) CFFT_STR_GGA = ZEROC

Could another person confirm that as a solution or see a better fix 
for it?


Thanks,

Gavin
WIEN2k user

On 5/25/2024 8:16 AM, 夏宇阳 wrote:

Dear all,
I cannot use the Vxc option LDA to calculate any struct(i have tried different 
materials). Everything is fine when doing init, but there is an error in scf.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7c1f5223960 in ???
#1  0x7c1f5222ac5 in ???
#2  0x7c1f4e4251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x7c1f4fa1082 in ???
at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
#4  0x58fced8efc47 in ???
#5  0x58fced88680e in ???
#6  0x7c1f4e29d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#7  0x7c1f4e29e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#8  0x58fced886834 in ???
#9  0x in ???
Segmentation fault (core dumped)
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on 
the pdf files provided by Gavin Abo to install wien2k.

And Other options have no problem.

Is there anyone have the same problem? How can i solve it?

Looking forward to your reply.

Best wishes!

Yuyang.


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--
---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] ERROR Iin using LDA

[Gavin Abo]

I think I found the cause of the runtime gfortran compiled lapw0 error 
given in the previous post below.


In SRC_lapw0/lapw0.F of WIEN2k 23.2 on line 2645, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(iff1,iff2,iff3,1:9) )

Also, on line 2651, there is:

IF(GGA_SWITCH .eqv. .TRUE.) allocate( CFFT_STR_GGA(1,1,1,1:9) )

One of the above two allocates CFFT_STR_GGA which should explain why 
there is no issue when its a GGA calculation.


However, where the error seems to be happening with LDA is on line 2655 
having:


CFFT_STR_GGA = ZEROC

The cause seems to be CFFT_STR_GGA being used without being allocated in 
the LDA case (or more broadly when its not a GGA case).  The  error goes 
away if the line 2655 is changed to:


IF(GGA_SWITCH .eqv. .TRUE.) CFFT_STR_GGA = ZEROC

Could another person confirm that as a solution or see a better fix for it?

Thanks,

Gavin
WIEN2k user

On 5/25/2024 8:16 AM, 夏宇阳 wrote:

Dear all,
I cannot use the Vxc option LDA to calculate any struct(i have tried different 
materials). Everything is fine when doing init, but there is an error in scf.

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x7c1f5223960 in ???
#1  0x7c1f5222ac5 in ???
#2  0x7c1f4e4251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x7c1f4fa1082 in ???
at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
#4  0x58fced8efc47 in ???
#5  0x58fced88680e in ???
#6  0x7c1f4e29d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#7  0x7c1f4e29e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#8  0x58fced886834 in ???
#9  0x in ???
Segmentation fault (core dumped)
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

My system is Ubuntu 22.04. And the complier is gfortran. i followed the step on 
the pdf files provided by Gavin Abo to install wien2k.

And Other options have no problem.

Is there anyone have the same problem? How can i solve it?

Looking forward to your reply.

Best wishes!

Yuyang.___
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Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

[morteza jamal via Wien]

Dear Peter,Thank you very much for your guide and help.Sorry for my delay for 
replying.With best,Morteza 

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Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

[Dr . KISHOR KUMAR डॉ . किशोर कुमार]

Thanking you very much sir for your kind help and suggestions.
I got it.

Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग


From: Wien  on behalf of Peter Blaha 

Sent: Tuesday, May 7, 2024 5:24 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] Error in IRelast initialization for tetragonal structure | 
too many arguments

Never used IRelast myself.

Anyway, the fix is simple: In set_elast_lapw  change

set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
to
set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18`

Apparently it was not considered that sgroup might give also a message
that the spacegroup has changed.

And this is the problematic point of your struct file. Within rounding
errors this is actually a FCC cubic cell. Check this with sgroup using
different tolerances:

  sgroup -wi test.struct -set-TOL=0.001
  sgroup -wi test.struct -set-TOL=0.0001
  sgroup -wi test.struct -set-TOL=0.1





Am 07.05.2024 um 10:22 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> Dear Developer and user,
>
> So far, I did not get any answer for error in initialization of IRelast
> using {set_elast_lapw} script.
>
> Structure is tetragonal {87_I4/m }. In my previous mail, I already sent
> structure file.
>
> error was {at the end of set_elast_lapw script}
> -
> setupc program found.
> goto: Too many arguments.
>  and not folders created in elast
> directory.
>
> Any how, I found some thing but I still have doubt.
> in set_elast_script, there is a command at line No. 42, 43 and 49 which
> are as:
> sgroup -wi $file.struct | grep "Bravais"|cut -c18-18
> in
> set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
>   which give output if i do manually as:
> if not use cut--
> warning: !!! Bravais lattice has changed.
> Bravais lattice: Rhombohedral
>
> ---if used cut---
> a
> R
> --
>
>  From  above output lines, probably it will take multiple arguments for
> structure and make Too many arguments error.
>
> Although I did some thing manualy using command {cat} as:
>
> set bravais=`cat $file.outputsgroup | grep "Bravais"`
> set inf=`cat $file.outputsgroup | grep "Number and" | cut -c33-`
> echo "---> $bravais <---"
> echo "---> $inf  <---"
> echo ""
> sleep 2
> set sel=`echo "setelast"`
> set sym=`cat $file.outputsgroup | grep "Bravais"|cut -c18-18`
> -
> It works and directories are created in elast folder.
> But again, calljob_lapw have same command line.
>
> But not sure it is correct or not. Your kind help is needed.
>
> Please help..
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
>
>
> ___
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> 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 IRelast initialization for tetragonal structure | too many arguments

[Peter Blaha]

Never used IRelast myself.

Anyway, the fix is simple: In set_elast_lapw  change

set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
to
set sym=`sgroup -wi $file.struct | grep "Bravais lattice:"|cut -c18-18`

Apparently it was not considered that sgroup might give also a message 
that the spacegroup has changed.


And this is the problematic point of your struct file. Within rounding 
errors this is actually a FCC cubic cell. Check this with sgroup using 
different tolerances:


 sgroup -wi test.struct -set-TOL=0.001
 sgroup -wi test.struct -set-TOL=0.0001
 sgroup -wi test.struct -set-TOL=0.1





Am 07.05.2024 um 10:22 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:

Dear Developer and user,

So far, I did not get any answer for error in initialization of IRelast 
using {set_elast_lapw} script.


Structure is tetragonal {87_I4/m }. In my previous mail, I already sent 
structure file.


error was {at the end of set_elast_lapw script}
-
setupc program found.
goto: Too many arguments.
 and not folders created in elast 
directory.


Any how, I found some thing but I still have doubt.
in set_elast_script, there is a command at line No. 42, 43 and 49 which 
are as:

sgroup -wi $file.struct | grep "Bravais"|cut -c18-18
in
set sym=`sgroup -wi $file.struct | grep "Bravais"|cut -c18-18`
  which give output if i do manually as:
if not use cut--
warning: !!! Bravais lattice has changed.
Bravais lattice: Rhombohedral

---if used cut---
a
R
--

 From  above output lines, probably it will take multiple arguments for 
structure and make Too many arguments error.


Although I did some thing manualy using command {cat} as:

set bravais=`cat $file.outputsgroup | grep "Bravais"`
set inf=`cat $file.outputsgroup | grep "Number and" | cut -c33-`
echo "---> $bravais <---"
echo "--->         $inf          <---"
echo ""
sleep 2
set sel=`echo "setelast"`
set sym=`cat $file.outputsgroup | grep "Bravais"|cut -c18-18`
-
It works and directories are created in elast folder.
But again, calljob_lapw have same command line.

But not sure it is correct or not. Your kind help is needed.

Please help..

Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग


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--
--
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 x wplot -wf

[Peter Blaha]

Check your struct file if the local rotation matrices are properly 
defined (and orthogonal).


It could also be, that the test in  SRC_wplot/modules_rc.F:

 all(abs( matmul(A, transpose(A)) - Id(size(A,1)) )    < MAT_TOL

is too fine and a larger value of MAT_TOL should be set in this file.

print A  and  all(abs( matmul(A, transpose(A)) - Id(size(A,1)) )


Am 29.04.2024 um 05:14 schrieb 夏宇阳:

Dear all,

When i use 'x wplot -wf 1' in wien2wannier, an error came out:

Local rotation matrix not orthogonal

i use the template, case.inwplot. what should i edit it?

Looking for your reply.

With regards!

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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] error in 2X2X2 supercel MgO following guide

[Peter Blaha]

Most likely, you distorted case.struct.

This file is POSITION sensitive, i.e. when you change Mg to  Mg1, you 
MUST NOT use insertion mode, but replace.


Am 02.05.2024 um 14:21 schrieb 夏宇阳:

Dear all,
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.

Fortran runtime error: Bad value during integer read

Error termination. Backtrace:
#0  0xb3c5d623960 in ???
#1  0xb3c5d6244d9 in ???
#2  0xb3c5d62510f in ???
#3  0xb3c5d8753a7 in ???
#4  0xb3c5d879ae5 in ???
#5  0xb3c5d87ae55 in ???
#6  0x583a57ce8bad in ???
#7  0x583a57ce726e in ???
#8  0xb3c5d229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#9  0xb3c5d229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#10  0x583a57ce7294 in ???
#11  0x in ???

Also, i cant use xcrysden to view the struct and setrmt for it.

How can i fix it?

Looking forward to your reply.

With regards!
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
-

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Re: [Wien] error in 2X2X2 supercel MgO following guide

[Lyudmila Dobysheva via Wien]

02.05.2024 16:21, 夏宇阳 wrote:

When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.
Fortran runtime error: Bad value during integer read

...

How can i fix it?

You do not give details:
you pressed x nn
and what did you do next?
What struct file do you use?
What error you received?

Best wishes,
Lyudmila Dobysheva
--
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Institute of Physics and Technology,
Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
426000 Izhevsk Kirov str. 132
Russia
---
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E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home)

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Re: [Wien] error in 2X2X2 supercel MgO following guide

[夏宇阳]

The error looks similar to the error when i do LDA scf before.

- 原始邮件 -
发件人: "夏宇阳" 
收件人: "wien" 
发送时间: 星期四, 2024年 5 月 02日 下午 8:21:35
主题: error in 2X2X2 supercel MgO following guide

Dear all, 
When i follow the latest guide to make a supercell for MgO, an error came out.
i mark the first Mg as Mg1.And then i face an error when i do x nn.

Fortran runtime error: Bad value during integer read

Error termination. Backtrace:
#0  0xb3c5d623960 in ???
#1  0xb3c5d6244d9 in ???
#2  0xb3c5d62510f in ???
#3  0xb3c5d8753a7 in ???
#4  0xb3c5d879ae5 in ???
#5  0xb3c5d87ae55 in ???
#6  0x583a57ce8bad in ???
#7  0x583a57ce726e in ???
#8  0xb3c5d229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#9  0xb3c5d229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#10  0x583a57ce7294 in ???
#11  0x in ???

Also, i cant use xcrysden to view the struct and setrmt for it.

How can i fix it?

Looking forward to your reply.

With regards!
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Re: [Wien] error in x wplot -wf

[夏宇阳]

No, i use the latest version,WIEN2k 23.2.

- 原始邮件 -
发件人: "Gavin Abo" 
收件人: "wien" 
发送时间: 星期一, 2024年 4 月 29日 下午 2:23:25
主题: Re: [Wien] error in x wplot -wf

What WIEN2k version?  If you're using a version older than WIEN2k 23.2, 
MAT_TOL could be set as 1e-10_DPk.  It may need relaxed to 1e-8_DPk or 
1e-6_DPk.  Refer to [1].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html

On 4/28/2024 9:14 PM, 夏宇阳 wrote:
> Dear all,
>
> When i use 'x wplot -wf 1' in wien2wannier, an error came out:
>
> Local rotation matrix not orthogonal
>
> i use the template, case.inwplot. what should i edit it?
>
> Looking for your reply.
>
> With regards!
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Re: [Wien] error in x wplot -wf

[Gavin Abo]

What WIEN2k version?  If you're using a version older than WIEN2k 23.2, 
MAT_TOL could be set as 1e-10_DPk.  It may need relaxed to 1e-8_DPk or 
1e-6_DPk.  Refer to [1].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19093.html


On 4/28/2024 9:14 PM, 夏宇阳 wrote:

Dear all,

When i use 'x wplot -wf 1' in wien2wannier, an error came out:

Local rotation matrix not orthogonal

i use the template, case.inwplot. what should i edit it?

Looking for your reply.

With regards!

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Re: [Wien] error in exercise 6(MgO surface slab)

[Lyudmila Dobysheva via Wien]

As far as I understood the problem occurs in a simple scf calculation 
with simple Si - it doesn't work with LDA option and works with PBE?
Then it's better to send us the input files and the sequence of action 
so that we could repeat the problem. And describe the whole problem in 
details, error files, dayfile, and so forth.


Best wishes,
Lyudmila Dobysheva

23.04.2024 14:31, 夏宇阳 :

PBE has no problem.
The version is 23.2.
The compiler are gfortran and OpenBLAS

发件人: "Peter Blaha" 
Try PBE instead of LDA.
Which version are you using ? Which compiler ?

Am 23.04.2024 um 11:35 schrieb 夏宇阳:

It doesnt work with Si.
Same error came out.

发件人: "Rubel, Oleg" 
主题: Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands 
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si 
runs with LDA (using identical initialization parameters).


--
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)
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Re: [Wien] error in exercise 6(MgO surface slab)

[夏宇阳]

PBE has no problem.
The version is 23.2.
The compiler are gfortran and OpenBLAS

- 原始邮件 -
发件人: "Peter Blaha" 
收件人: "wien" 
发送时间: 星期二, 2024年 4 月 23日 下午 6:11:26
主题: Re: [Wien] error in exercise 6(MgO surface slab)

Try PBE instead of LDA.

Which version are you using ? Which compiler ?

My present version runs fine with LDA and I cannot remember that there 
were problems related to LDA.

Peter Blaha

Am 23.04.2024 um 11:35 schrieb 夏宇阳:
> It doesnt work with Si.
> Same error came out.
>
> - 原始邮件 -
> 发件人: "Rubel, Oleg" 
> 收件人: "A Mailing list for WIEN2k users" 
> 发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59
> 主题: Re: [Wien] error in exercise 6(MgO surface slab)
>
> I see that the error occurs in the SCF cycle _before_ Wannier-related 
> commands are called. This means that you cannot run GaAs with XC=LDA. You can 
> test if Si runs with LDA (using identical initialization parameters).
>
> Oleg
>
>> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote:
>>
>> Caution: External email.
>>
>> run_lapw
>>
>> 发自我的手机
> ___
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-- 
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] error in exercise 6(MgO surface slab)

[Peter Blaha]

Try PBE instead of LDA.

Which version are you using ? Which compiler ?

My present version runs fine with LDA and I cannot remember that there 
were problems related to LDA.


Peter Blaha

Am 23.04.2024 um 11:35 schrieb 夏宇阳:

It doesnt work with Si.
Same error came out.

- 原始邮件 -
发件人: "Rubel, Oleg" 
收件人: "A Mailing list for WIEN2k users" 
发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59
主题: Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands 
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si 
runs with LDA (using identical initialization parameters).

Oleg


On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote:

Caution: External email.

run_lapw

发自我的手机

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--
---
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Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] error in exercise 6(MgO surface slab)

[夏宇阳]

It doesnt work with Si.
Same error came out.

- 原始邮件 -
发件人: "Rubel, Oleg" 
收件人: "A Mailing list for WIEN2k users" 
发送时间: 星期三, 2024年 4 月 10日 下午 4:06:59
主题: Re: [Wien] error in exercise 6(MgO surface slab)

I see that the error occurs in the SCF cycle _before_ Wannier-related commands 
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si 
runs with LDA (using identical initialization parameters).

Oleg

> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> run_lapw
> 
> 发自我的手机

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Re: [Wien] error in exercise 6(MgO surface slab)

[Rubel, Oleg]

I see that the error occurs in the SCF cycle _before_ Wannier-related commands 
are called. This means that you cannot run GaAs with XC=LDA. You can test if Si 
runs with LDA (using identical initialization parameters).

Oleg

> On Apr 9, 2024, at 11:32 AM, harri...@sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> run_lapw
> 
> 发自我的手机

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Re: [Wien] error in exercise 6(MgO surface slab)

[Rubel, Oleg]

At which step (command) does the segmentation fault occur?

> On Apr 9, 2024, at 10:19 AM, 夏宇阳  wrote:
> 
> Caution: External email.
> 
> 
> Dear Oleg,
> i just follow the guide step by step.
> And the error is:
> 
> Program received signal SIGSEGV: Segmentation fault - invalid memory 
> reference.
> 
> Backtrace for this error:
> #0  0x817bc823960 in ???
> #1  0x817bc822ac5 in ???
> #2  0x817bc44251f in ???
>at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
> #3  0x817bc5a1082 in ???
>at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
> #4  0x57975d1a3c47 in ???
> #5  0x57975d13a80e in ???
> #6  0x817bc429d8f in __libc_start_call_main
>at ../sysdeps/nptl/libc_start_call_main.h:58
> #7  0x817bc429e3f in __libc_start_main_impl
>at ../csu/libc-start.c:392
> #8  0x57975d13a834 in ???
> #9  0x in ???
> Segmentation fault (core dumped)
> 
>>  stop error
> 
> This wont happen when use PBE and WC
> 
> With regards!
> 
> Yuyang Xia

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Re: [Wien] error in exercise 6(MgO surface slab)

[夏宇阳]

Dear Oleg,
i just follow the guide step by step.
And the error is:

Program received signal SIGSEGV: Segmentation fault - invalid memory reference.

Backtrace for this error:
#0  0x817bc823960 in ???
#1  0x817bc822ac5 in ???
#2  0x817bc44251f in ???
at ./signal/../sysdeps/unix/sysv/linux/x86_64/libc_sigaction.c:0
#3  0x817bc5a1082 in ???
at ../sysdeps/x86_64/multiarch/memset-vec-unaligned-erms.S:394
#4  0x57975d1a3c47 in ???
#5  0x57975d13a80e in ???
#6  0x817bc429d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#7  0x817bc429e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#8  0x57975d13a834 in ???
#9  0x in ???
Segmentation fault (core dumped)

>   stop error

This wont happen when use PBE and WC

With regards!

Yuyang Xia
- 原始邮件 -
发件人: "Rubel, Oleg" 
收件人: "A Mailing list for WIEN2k users" 
发送时间: 星期二, 2024年 4 月 09日 下午 3:21:30
主题: Re: [Wien] error in exercise 6(MgO surface slab)

Dear Yuyang,

I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 
-numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested 
with Wannier 3.X for the workshop. Please be more specific about your steps 
leading to the error message and the message itself.

Thank you
Oleg

> On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> Dear Prof.Blaha,
> It is on my home computer with wien2k_23.
> 
> And there is another error existing when i do the scf of GaAs following the 
> guide of "wien2k + w2wannier+wannier90".
> 
> I can't use LDA for initialization, and it will lead an error in scf 
> calculation. But I can use PBE and WC.They perform well.
> 
> Looking forward to your reply.
> 
> With regards!
> 
> Yuyang Xia
> 
> 
> 
> 
> 
> 
> 
> 
> 发自我的手机
> 
> 
> ---- 原始邮件 
> 发件人： Peter Blaha 
> 日期： 2024年4月9日周二 凌晨4:07
> 收件人： wien@zeus.theochem.tuwien.ac.at
> 主 题： Re: [Wien] error in exercise 6(MgO surface slab)
> Hi,
> 
> Where does this happen and with which version of WIEN2k.
> 
> It is on the workshop nodes or on your home computer with WIEN2k_23.
> 
> I'm aware of this problem and I think I fixed in on the workshop nodes. 
> Of course it will still happen when using  WIEN2k_23 and only the next 
> release will have fixed it.
> 
> Peter Blaha
> 
> Am 08.04.2024 um 16:43 schrieb 夏宇阳:
> > Dear all,
> > I am doing the latest exercise 6(MgO surface slab),and there is a error 
> > when do "init_lapw -prec 1n"
> >
> > STOP KGEN ENDS
> > NUMK: 1000
> > basic k-mesh: 12, 12, 2 = 288,  kfactor = .1000
> >NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for 
> > delta-K)
> > At line 243 of file main.f (unit = 5, file = 'stdin')
> > Fortran runtime error: Bad integer for item 1 in list input
> >
> > what should i do?
> > Looking forward to your reply.
> >
> > With regards!
> > ___
> > 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: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
> 
> ___
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Re: [Wien] error in exercise 6(MgO surface slab)

[Rubel, Oleg]

Dear Yuyang,

I tested the tutorial and initialized the calculation with "init_lapw -b -vxc 5 
-numk 600”. It works on my end (Wien2k v23.2, Wannier90 v2.1.0). We also tested 
with Wannier 3.X for the workshop. Please be more specific about your steps 
leading to the error message and the message itself.

Thank you
Oleg

> On Apr 8, 2024, at 11:48 PM, harri...@sjtu.edu.cn wrote:
> 
> Caution: External email.
> 
> Dear Prof.Blaha,
> It is on my home computer with wien2k_23.
> 
> And there is another error existing when i do the scf of GaAs following the 
> guide of "wien2k + w2wannier+wannier90".
> 
> I can't use LDA for initialization, and it will lead an error in scf 
> calculation. But I can use PBE and WC.They perform well.
> 
> Looking forward to your reply.
> 
> With regards!
> 
> Yuyang Xia
> 
> 
> 
> 
> 
> 
> 
> 
> 发自我的手机
> 
> 
>  原始邮件 ----
> 发件人： Peter Blaha 
> 日期： 2024年4月9日周二 凌晨4:07
> 收件人： wien@zeus.theochem.tuwien.ac.at
> 主 题： Re: [Wien] error in exercise 6(MgO surface slab)
> Hi,
> 
> Where does this happen and with which version of WIEN2k.
> 
> It is on the workshop nodes or on your home computer with WIEN2k_23.
> 
> I'm aware of this problem and I think I fixed in on the workshop nodes. 
> Of course it will still happen when using  WIEN2k_23 and only the next 
> release will have fixed it.
> 
> Peter Blaha
> 
> Am 08.04.2024 um 16:43 schrieb 夏宇阳:
> > Dear all,
> > I am doing the latest exercise 6(MgO surface slab),and there is a error 
> > when do "init_lapw -prec 1n"
> >
> > STOP KGEN ENDS
> > NUMK: 1000
> > basic k-mesh: 12, 12, 2 = 288,  kfactor = .1000
> >NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for 
> > delta-K)
> > At line 243 of file main.f (unit = 5, file = 'stdin')
> > Fortran runtime error: Bad integer for item 1 in list input
> >
> > what should i do?
> > Looking forward to your reply.
> >
> > With regards!
> > ___
> > 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: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
> 
> ___
> Wien mailing list
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> SEARCH the MAILING-LIST at:  
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Re: [Wien] error in exercise 6(MgO surface slab)

[Peter Blaha]

Hi,

Where does this happen and with which version of WIEN2k.

It is on the workshop nodes or on your home computer with WIEN2k_23.

I'm aware of this problem and I think I fixed in on the workshop nodes. 
Of course it will still happen when using  WIEN2k_23 and only the next 
release will have fixed it.


Peter Blaha

Am 08.04.2024 um 16:43 schrieb 夏宇阳:

Dear all,
I am doing the latest exercise 6(MgO surface slab),and there is a error when do 
"init_lapw -prec 1n"

STOP KGEN ENDS
NUMK: 1000
basic k-mesh: 12, 12, 2 = 288,  kfactor = .1000
   NUMBER OF K-POINTS IN WHOLE CELL: (0 for 3 divisions of K, -1 for delta-K)
At line 243 of file main.f (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 1 in list input

what should i do?
Looking forward to your reply.

With regards!
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] error in lapw1

[Peter Blaha]

x lapw1 -h

Am 30.03.2024 um 16:08 schrieb 夏宇阳:


Dear prof.Blaha,
Thank you very much ,sir.
i forget it is a spin-polarized calculation.
But when i use "lapw1 -h", it doesnt give me help information,but creates a blank "-h" 
and "fort.12" file for me. is there anything wrong?
With regards
- 原始邮件 -
发件人: "Peter Blaha" 
收件人: "wien" 
发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
主题: Re: [Wien] error in lapw1

It is missing the spherical potential, case.vsp

Why ??  We don't know what you have done before.

Did you run the scf cycle before ??

Is this a spin-polarized calculation ? Then you need to add -up or -dn
switches.

PS:   x lapw1 -hdoes not harm. All our scripts have a  -h  (help)
switch which just gives you some information.

Am 30.03.2024 um 15:36 schrieb 夏宇阳:

Dear all,
there is a error when i do lapw1.
it said:
'INILPW' - can't open unit:  18
   'INILPW' -filename: 001relaxed.vsp
   'INILPW' -  status: old  form: formatted
   'LAPW1' - INILPW aborted unsuccessfully.
i think maybe the reason i wrongly used "lapw1 -h" to get help
what should i do now?
with regards
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--
--
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 lapw1

[夏宇阳]

Dear prof.Blaha,
Thank you very much ,sir.
i forget it is a spin-polarized calculation.
But when i use "lapw1 -h", it doesnt give me help information,but creates a 
blank "-h" and "fort.12" file for me. is there anything wrong?
With regards
- 原始邮件 -
发件人: "Peter Blaha" 
收件人: "wien" 
发送时间: 星期六, 2024年 3 月 30日 下午 10:55:43
主题: Re: [Wien] error in lapw1

It is missing the spherical potential, case.vsp

Why ??  We don't know what you have done before.

Did you run the scf cycle before ??

Is this a spin-polarized calculation ? Then you need to add -up or -dn 
switches.

PS:   x lapw1 -hdoes not harm. All our scripts have a  -h  (help) 
switch which just gives you some information.

Am 30.03.2024 um 15:36 schrieb 夏宇阳:
> Dear all,
> there is a error when i do lapw1.
> it said:
> 'INILPW' - can't open unit:  18
>   'INILPW' -filename: 001relaxed.vsp
>   'INILPW' -  status: old  form: formatted
>   'LAPW1' - INILPW aborted unsuccessfully.
> i think maybe the reason i wrongly used "lapw1 -h" to get help
> what should i do now?
> with regards
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Phone: +43-1-58801-165300
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Re: [Wien] error in lapw1

[Peter Blaha]

It is missing the spherical potential, case.vsp

Why ??  We don't know what you have done before.

Did you run the scf cycle before ??

Is this a spin-polarized calculation ? Then you need to add -up or -dn 
switches.


PS:   x lapw1 -hdoes not harm. All our scripts have a  -h  (help) 
switch which just gives you some information.


Am 30.03.2024 um 15:36 schrieb 夏宇阳:

Dear all,
there is a error when i do lapw1.
it said:
'INILPW' - can't open unit:  18
  'INILPW' -filename: 001relaxed.vsp
  'INILPW' -  status: old  form: formatted
  'LAPW1' - INILPW aborted unsuccessfully.
i think maybe the reason i wrongly used "lapw1 -h" to get help
what should i do now?
with regards
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Re: [Wien] Error in optimization

[Peter Blaha]

The "NN-error" is pretty clear. You have overlapping spheres, either 
because you did not reduce the spheres at all, or not enough for the big 
10% coa reduction.


If you have use some RMT-reduction during setup, you may try to rerun   
x optimized (or 2Doptimize ?) and use a smaller change, eg. of max 6%.


If this does not work, the fix this is a bit tricky, so my 
recommendation is to make make a new directory and copy the 
*vol___0.0.struct file (not the present case.struct)  into this 
directory and rename it. Please check the lattice parameters in the 
struct file that you got the proper starting setup.


Then use setrmt with a larger reduction.


Am 04.03.2024 um 19:00 schrieb Neetu Malik:

Dears,

During volume optimization getting below error.

Please help me to resolve this issue.

ERROR status in Sr2CoWO6_coa__-10.00
>   stop error

grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
NN - Error
  LAPW0 END
clmextrapol_lapw has generated a new Sr2CoWO6.clmsum
0.043u 0.000s 0:00.04 100.0%0+0k 0+2960io 0pf+0w
1.105u 0.007s 0:00.32 343.7%0+0k 0+2976io 0pf+0w
DSTART ENDS
  C  T F
running dstart in single mode
1.100u 0.022s 0:00.34 329.4%0+0k 0+2984io 0pf+0w
DSTART ENDS
  C  T F
running dstart in single mode


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Re: [Wien] Error in optimization

[Gavin Abo]

It failed during the nn step from the error message.  Although, there is 
not enough information for specifically determining how to resolve it.


You would need to check for example the data in case.outputnn and 
analyze it for what went wrong.


In general, one potential cause of the error could be overlapping RMT 
spheres.  If the structure change of -10 is too much, one solution might 
be to use a smaller structure change than that.


Another possibility is that if you had used for example a setrmt_lapw 
reduction value of 0 %, then you could follow the advice in section "3.6 
Creating the “master input“ file case.struct" of the WIEN2k 23.1 
usersguide [1] to change that to around the often times good value of 
about 3 % for structure optimization where it states:


/Choose a reduction of 3 % so that we can later optimize the lattice 
parameter./


Also, search the mailing list archive [2] as you might find other advice 
that could help with this error.  For example, see [3].


[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15309.html


Kind Regards,

Gavin
WIEN2k user

On 3/4/2024 11:00 AM, Neetu Malik wrote:

Dears,

During volume optimization getting below error.

Please help me to resolve this issue.

ERROR status in Sr2CoWO6_coa__-10.00
>   stop error

grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
NN - Error
  LAPW0 END
clmextrapol_lapw has generated a new Sr2CoWO6.clmsum
0.043u 0.000s 0:00.04 100.0%0+0k 0+2960io 0pf+0w
1.105u 0.007s 0:00.32 343.7%0+0k 0+2976io 0pf+0w
DSTART ENDS
  C  T F
running dstart in single mode
1.100u 0.022s 0:00.34 329.4%0+0k 0+2984io 0pf+0w
DSTART ENDS
  C  T F
running dstart in single mode

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Re: [Wien] Error-Missing Header

[Gavin Abo]

In the past, we saw that error happen when the SRC_w2web directory got 
corrupted (or maybe it could be caused by a file permission issue).  
Installing a fresh copy of fresh copy of SRC_w2web solved the issue for 
a user previously. [1]


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11735.html


On 2/8/2024 6:07 AM, evren görkem özdemir wrote:

Dear Wien2k users,
When I want to connect to localhost, I encounter the following 
problem. "*Error-Missing Header*
Modification of a read-only value attempted at ../../libs/w2web.pl 
 line 110."
Is it possible to solve this problem without destroying my ongoing 
calculations?


Thank you.
Best regards.

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Re: [Wien] Error in HF calculation

[shamik chakrabarti]

OK, Dr. Tran, thank you

On Thu, 8 Feb 2024, 15:27 ,  wrote:

> The file vectorhfdn_old is probably corrupted. Delete it and restart the
> calculation.
>
> On 08.02.2024 05:19, shamik chakrabarti wrote:
> > Dear Wien2k users,
> >
> > I have started to run -hf for a 16 atom cell. The
> > simulation was running smoothly while at some time, power failure
> > occurred & the server got stopped. After the recovery, while I started
> > to run -hf again, the following error occurs (as shown in STDOUT)
> > STOP  LAPW0 END
> > STOP  LAPW0 END
> > STOP  LAPW1 END
> > STOP  LAPW1 END
> > STOP  LAPW2 END
> > STOP  LAPW2 END
> > STOP  CORE  END
> > STOP  CORE  END
> > STOP  HFEND
> > At line 151 of file read_cnk_tmp_.F (unit = 11, file =
> > 'Li10C3B3_771.vectorhfdn_old')
> > Fortran runtime error: End of file
> >
> > Error termination. Backtrace:
> > #0  0x1493c9520d11 in ???
> > #1  0x1493c9521859 in ???
> > #2  0x1493c952253f in ???
> > #3  0x1493c9765c4b in ???
> > #4  0x1493c97666ef in ???
> > #5  0x1493c97667d4 in ???
> > #6  0x1493c9768c3a in ???
> > #7  0x1493c9769514 in ???
> > #8  0x55a21007b76f in ???
> > #9  0x55a210073b38 in ???
> > #10  0x55a20ffac04e in ???
> > #11  0x1493c919a082 in __libc_start_main
> > at ../csu/libc-start.c:308
> > #12  0x55a20ffac0dd in ???
> > #13  0x in ???
> >
> >>   stop error
> >
> > Any response in this regard is highly appreciated.
> >
> > with regards,. --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
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Re: [Wien] Error in HF calculation

[fabien . tran]

The file vectorhfdn_old is probably corrupted. Delete it and restart the 
calculation.


On 08.02.2024 05:19, shamik chakrabarti wrote:

Dear Wien2k users,

I have started to run -hf for a 16 atom cell. The
simulation was running smoothly while at some time, power failure
occurred & the server got stopped. After the recovery, while I started
to run -hf again, the following error occurs (as shown in STDOUT)
STOP  LAPW0 END
STOP  LAPW0 END
STOP  LAPW1 END
STOP  LAPW1 END
STOP  LAPW2 END
STOP  LAPW2 END
STOP  CORE  END
STOP  CORE  END
STOP  HFEND
At line 151 of file read_cnk_tmp_.F (unit = 11, file =
'Li10C3B3_771.vectorhfdn_old')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x1493c9520d11 in ???
#1  0x1493c9521859 in ???
#2  0x1493c952253f in ???
#3  0x1493c9765c4b in ???
#4  0x1493c97666ef in ???
#5  0x1493c97667d4 in ???
#6  0x1493c9768c3a in ???
#7  0x1493c9769514 in ???
#8  0x55a21007b76f in ???
#9  0x55a210073b38 in ???
#10  0x55a20ffac04e in ???
#11  0x1493c919a082 in __libc_start_main
at ../csu/libc-start.c:308
#12  0x55a20ffac0dd in ???
#13  0x in ???


  stop error


Any response in this regard is highly appreciated.

with regards,. --

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Error in bandstructure using x spaghetti

[Peter Blaha]

It is obvious that the error occurs while reading the input file *.insp

Most likely you did not put the correct Fermi energy into this file. By 
default there is a   x.  laceholder and this has to be replaced by 
your EF (which you can find in your scf file (grep :FER case.scf).


Regards

Am 15.11.2023 um 08:12 schrieb 夏宇阳:

Hi,
I am facing a error in the bandstructure with the commandline x spaghetti.My compiler is 
gfortran and openblas in Ubuntu.Program input is: ""

At line 37 of file inview.f (unit = 5, file = 'TiC_2.insp')
Fortran runtime error: Bad real number in item 2 of list input

Error termination. Backtrace:
#0  0x14c33ec23960 in ???
#1  0x14c33ec244d9 in ???
#2  0x14c33ec2510f in ???
#3  0x14c33ee701b6 in ???
#4  0x14c33ee715fd in ???
#5  0x14c33ee722aa in ???
#6  0x55d306f3fc93 in ???
#7  0x55d306f43ef2 in ???
#8  0x55d306f3731e in ???
#9  0x14c33e829d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14c33e829e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55d306f37344 in ???
#12  0x in ???
0.083u 0.015s 0:00.09 100.0%0+0k 0+16io 0pf+0w
error: command   /home/xyy/wien2k/spaghetti spaghetti.def   failed

Could you help me to solve it? Thank you very much!
Best wishes!


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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in parallel calculation

[Victor Zenou]

Hi Peter,
thanks
Do you mean:

1:localhost

1:localhost

1:localhost

1:localhost

omp_global:4

omp_lapw1:2

granularity:1

extrafine:1


Victor


‫בתאריך יום ב׳, 23 באוק׳ 2023 ב-12:45 מאת ‪Peter Blaha‬‏ <‪
peter.bl...@tuwien.ac.at‬‏>:‬

> Most likely, you run out of memory.
>
> You have just 32 GM Ram.
>
> I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will anyway
> run as fast as 8*1 jobs.
>
> While  lapw1 is running, use "top"  to see its memory/cpu consumption.
>
>
> Am 23.10.2023 um 11:37 schrieb Victor Zenou:
>
> Dear Wien2k users!
>
> I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium
> atom (primitive cell) at different interstitial sites. I tried a parallel
> job with 8 cores, which worked for me in the past for another case in the
> same system.
>
> In *.machines file I used the following:
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> 1:localhost
>
> granularity:1
>
> extrafine:1
>
> omp_global:8
>
> omp_lapw1:1
>
> omp_lapw2:1
>
> I got error at the first cycle. The lapw1.error file showed:
>
> ** Error in Parallel LAPW1
>
> ** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023
>
> ** check ERROR FILES!
>
> Error in LAPW1
>
> Error in LAPW1
>
> Error in LAPW1
>
> Error in LAPW1
>
> Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error:
>
> lapw1_1.error
>
> lapw1_3.error
>
> lapw1_4.error
>
> lapw1_6.error
>
> All showed: Error in LAPW1
>
> I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @
> 2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD.
>
> Best regards, Victor
>
> ___
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> ---
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> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
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Re: [Wien] Error in parallel calculation

[Peter Blaha]

Most likely, you run out of memory.

You have just 32 GM Ram.

I suggest to use only 4 k-parallel jobs and omp_lapw1:2. This will 
anyway run as fast as 8*1 jobs.


While  lapw1 is running, use "top"  to see its memory/cpu consumption.


Am 23.10.2023 um 11:37 schrieb Victor Zenou:


Dear Wien2k users!

I’m investigating a 54 tungsten atoms supercell (3x3x3), with 1 helium 
atom (primitive cell) at different interstitial sites. Itried a 
parallel job with 8 cores, which worked for me in the past for another 
case in the same system.


In *.machines file I used the following:

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

1:localhost

granularity:1

extrafine:1

omp_global:8

omp_lapw1:1

omp_lapw2:1

I got error at the first cycle. The lapw1.error file showed:

** Error in Parallel LAPW1

** LAPW1 STOPPED at Mon 18 Sep 23:22:37 IDT 2023

** check ERROR FILES!

Error in LAPW1

Error in LAPW1

Error in LAPW1

Error in LAPW1

Out of 8 cores (lapw1_1 to lapw1_8), 4 showed error:

lapw1_1.error

lapw1_3.error

lapw1_4.error

lapw1_6.error

All showed: Error in LAPW1

I’m using WIEN2k_23.2 on a computer built with i7-10700 processor @ 
2.90GHz (8 cores; 16 Threads), 32 GB memory and 500 GB SSD.


Best regards, Victor


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Re: [Wien] error in Fermi

[shamik chakrabarti]

The problem is resolved by increasing the number of k-points from 1 to 4

with regards,

On Tue, 3 Oct 2023 at 14:45, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> 02.10.2023 09:49, shamik chakrabarti wrote:
> > at the   4th iteration it shows an
> > error as below;
> > "  'FERMI' -  INTEGRATION FAILED.STOP IN DOS
> >   'FERMI' -  RESULT OF INTEGRATION:  447.0; SHOULD BE:  448.0
>
> Program couldn't find one electron that maybe has too high energy.
> Maybe you have some unusual system, or some error, wrong lattice
> parameter, ghostbands? Or you calculate excited state and has removed
> one electron from case.in2, case.inm?
> Without details it hard to say.
>
> Best regards
> 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.
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Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in Fermi

[Lyudmila Dobysheva via Wien]

02.10.2023 09:49, shamik chakrabarti wrote:
at the   4th iteration it shows an 
error as below;

"  'FERMI' -  INTEGRATION FAILED.STOP IN DOS
  'FERMI' -  RESULT OF INTEGRATION:  447.0; SHOULD BE:  448.0


Program couldn't find one electron that maybe has too high energy.
Maybe you have some unusual system, or some error, wrong lattice 
parameter, ghostbands? Or you calculate excited state and has removed 
one electron from case.in2, case.inm?

Without details it hard to say.

Best regards
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
---
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Re: [Wien] [ERROR: NEC01 charge leakage too large]

[Laurence Marks]

At a minimum we need to know the RMTs, maybre more. I suspect that you
input the unit cell in Bohr whereas you should have used Angstroms. I
expect your RMTs are very small (<1 au) so everything will be wrong

___
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Walter P Murphy Professor Emeritus
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www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Sep 19, 2023, 21:05 Changhoon Lee via Wien1.  <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Hi, this is Changhoon Lee
>
> I am a beginner of Wien2K.
> I searched for this problem on the mailing list, but it did not help me.
>
> I made the TiC file like a tutorial.
> but 'run SCF' section shows an error.
>
>
> >   stop error
>
> ERROR: NEC01 charge leakage too large
>  CORE  END
>  LAPW2 END
>  LAPW1 END
>  LAPW0 END
>
> The structure of TiC file is same as in the tutorial.
>
> a=b=c= 4.328 and Ti, Z= 22. C, Z=6, pos x = y = z = 0.5
> I set RMT 3. at [set automatically RMT and continue editing]
>
> and Initialize section , I typed just 500 on K-points.
> And I clicked "Check Batch values" and I made it
>
> And then, [run scf] section, it didn't work.
>
> Can you answer this question?
> Or, do you need any more information?
>
> Best
> Changhoon Lee
>
>
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Re: [Wien] Error while running SCF

[Peter Blaha]

Your installation is not ok. The message told you, that the program 
lapw0 was not found. It should be created during installation.
During compilation with siteconfig, you should have gotten a list of 
errors. You cannot ignore them 


Most likely it has to do with the fftw  library (lapw0, lapw2).

Am 25.08.2023 um 10:31 schrieb Abhishek Bhattacharjee:

Dear WIEN2k experts,
I am new to WIEN2k code, I am trying to run simple SCF of TiC from 
example from tutorials. I have installed WIEN2K and I was able to create 
and visualize the structure of TiC. However when I try to Do SCF 
Following error message shows up:

--
/home/edft/softwares/WEIN2k_install/lapw0: Command not found.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw1*.error: No such file or directory
grep: lapw1*.error: No such file or directory
 >   stop error
--
I tried re-installing WIEN2k with both ifort and gcc compilers. In both 
cases this error message persists.

Kindly help me with your suggestion.

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--
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Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] error in doing bandstructure cal

[Neetu Malik]

Ok Sir, thankyou. Will try doing again.

On Tue, 8 Aug, 2023, 11:01 pm Peter Blaha,  wrote:

> Probably you only did:
>
> x lapw1 -up -band
>
> but not the  -dn command.
>
> lapw2 needs both spins on the same k-mesh.
> Am 08.08.2023 um 18:35 schrieb Neetu Malik:
>
> Hello everyone, trying to produce bandstructure but getting following
> error, please guide:
> Commandline: *x lapw2 -band -qtl -up *
> Program input is: *""*
>
> At line 72 of file fermi_tmp_.F (unit = 29, file = 'Sr2FeRuO6.energydn')
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, 
> possibly use REWIND or BACKSPACE
>
> Error termination. Backtrace:
> #0  0x153ad1823ad0 in ???
> #1  0x153ad1824649 in ???
> #2  0x153ad182527f in ???
> #3  0x153ad1a7bc4d in ???
> #4  0x561e799d5c44 in ???
> #5  0x561e79a01035 in ???
> #6  0x561e799a80fe in ???
> #7  0x153ad1229d8f in __libc_start_call_main
>   at ../sysdeps/nptl/libc_start_call_main.h:58
> #8  0x153ad1229e3f in __libc_start_main_impl
>   at ../csu/libc-start.c:392
> #9  0x561e799a8184 in ???
> #10  0x in ???
> 0.423u 0.530s 0:00.28 339.2%  0+0k 0+184io 0pf+0w
> error: command   /home/neetu/Desktop/wien/lapw2 uplapw2.def   failed
>
>
>
> ___
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> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
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Re: [Wien] error in doing bandstructure cal

[Peter Blaha]

Probably you only did:

x lapw1 -up -band

but not the  -dn command.

lapw2 needs both spins on the same k-mesh.

Am 08.08.2023 um 18:35 schrieb Neetu Malik:
Hello everyone, trying to produce bandstructure but getting following 
error, please guide:

Commandline: *x lapw2 -band -qtl -up *
Program input is: *""*

At line 72 of file fermi_tmp_.F (unit = 29, file = 'Sr2FeRuO6.energydn')
Fortran runtime error: Sequential READ or WRITE not allowed after EOF marker, 
possibly use REWIND or BACKSPACE

Error termination. Backtrace:
#0  0x153ad1823ad0 in ???
#1  0x153ad1824649 in ???
#2  0x153ad182527f in ???
#3  0x153ad1a7bc4d in ???
#4  0x561e799d5c44 in ???
#5  0x561e79a01035 in ???
#6  0x561e799a80fe in ???
#7  0x153ad1229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#8  0x153ad1229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#9  0x561e799a8184 in ???
#10  0x in ???
0.423u 0.530s 0:00.28 339.2%0+0k 0+184io 0pf+0w
error: command   /home/neetu/Desktop/wien/lapw2 uplapw2.def   failed


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--
---
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Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] error in nlvdw

[shamik chakrabarti]

Dear Dr. Tran,

  The problem is solved. Its running fine now.

withy regards,

On Tue, 27 Jun 2023 at 13:45,  wrote:

> You have to delete case.inm_vresp and case.vresp*. These files are not
> used for the functional that you have chosen and may perturb lapw0.
>
> On 27.06.2023 07:08, shamik chakrabarti wrote:
> > Dear Prof. Blaha,
> >
> > I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
> > running from w2web by keeping the switch nlvdw on, its running while
> > when I tried to run from terminal by using the command "runsp_lapw
> > -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above
> > mentioned  error. Please suggest me the needful. .
> >
> > with regards,
> >
> > On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
> >  wrote:
> >
> >> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
> >>
> >> On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
> >> wrote:
> >>
> >> Why do you have case.vrespup/dn/sum  ??
> >>
> >> Do you have a case.inm_vresp file ? This is not recommended anymore.
> >>
> >>
> >> What is your XC in case.in0 ?
> >>
> >> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
> >>
> >> Dear Wien2k users,
> >>
> >> I have tried to optimize structural
> >> coordinates of a layered structure by using the command in the
> >> terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
> >> However an error appear in the first cycle;
> >>
> >> changing nlvdw.in2
> >> changing nlvdw.in2_ls
> >> changing nlvdw.in2_st
> >> changing nlvdw.in2_sy
> >> STOP  NLVDW END
> >> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
> >> Fortran runtime error: End of file
> >>
> >> Error termination. Backtrace:
> >> #0  0x14d488623ad0 in ???
> >> #1  0x14d488624649 in ???
> >> #2  0x14d48862527f in ???
> >> #3  0x14d4888784ab in ???
> >> #4  0x14d4888796f4 in ???
> >> #5  0x14d488879bac in ???
> >> #6  0x14d48887bc27 in ???
> >> #7  0x55604a62a19b in ???
> >> #8  0x55604a5c806e in ???
> >> #9  0x14d488229d8f in __libc_start_call_main
> >> at ../sysdeps/nptl/libc_start_call_main.h:58
> >> #10  0x14d488229e3f in __libc_start_main_impl
> >> at ../csu/libc-start.c:392
> >> #11  0x55604a5c80f4 in ???
> >> #12  0x in ???
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >> grep: No match.
> >>
> >>> stop error
> >>
> >> Looking for your suggestions.
> >>
> >> with regards,
> >> --
> >>
> >> Dr. Shamik Chakrabarti
> >> Research Fellow
> >> Department of Physics
> >> Indian Institute of Technology Patna
> >> Bihta-801103
> >> Patna
> >> Bihar, India
> >>
> >> ___
> >> 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: +43-158801165300
> >> Email: peter.bl...@tuwien.ac.at
> >> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> >>
> > -
> >> ___
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> >> SEARCH the MAILING-LIST at:
> >>
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> >
> > --
> >
> > Dr. Shamik Chakrabarti
> > Research Fellow
> > Department of Physics
> > Indian Institute of Technology Patna
> > Bihta-801103
> > Patna
> > Bihar, India
> > ___
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in nlvdw

[fabien . tran]

You have to delete case.inm_vresp and case.vresp*. These files are not 
used for the functional that you have chosen and may perturb lapw0.


On 27.06.2023 07:08, shamik chakrabarti wrote:

Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while
when I tried to run from terminal by using the command "runsp_lapw
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above
mentioned  error. Please suggest me the needful. .

with regards,

On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti
 wrote:


XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
wrote:

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended anymore.


What is your XC in case.in0 ?

Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

I have tried to optimize structural
coordinates of a layered structure by using the command in the
terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min.
However an error appear in the first cycle;

changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.


stop error


Looking for your suggestions.

with regards,
--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--


---

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at


-

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--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

--

Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in nlvdw

[Peter Blaha]

When clicking in w2web it tells you the command it actually executes at 
the top of the screen.


Is it the same as what you type ?  So this can't make the difference.

You only answered the last sentence of my previous emai (but this twice 
??)l. Please read the complete email.



Am 27.06.2023 um 07:08 schrieb shamik chakrabarti:

Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am 
running from w2web by keeping the switch nlvdw on, its running while 
when I tried to run from terminal by using the command "runsp_lapw 
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min" its showing the above 
mentioned  error. Please suggest me the needful. .


with regards,


On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti 
 wrote:


XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha
 wrote:

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended
anymore.

What is your XC in case.in0 ?


Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

   I have tried to optimize structural
coordinates of a layered structure by using the command in
the terminal runsp_lapw -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001
-min. However an error appear in the first cycle;

changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>   stop error

Looking for your suggestions.

with regards,
-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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-- 
---

Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at


-

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-- 
Dr. Shamik Chakrabarti

Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India



--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

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Re: [Wien] error in nlvdw

[shamik chakrabarti]

Dear Prof. Blaha,

I have used XC as XC_GGA_X_B86_R EC_LDA VC_LDA in case.in0. When I am
running from w2web by keeping the switch nlvdw on, its running while when I
tried to run from terminal by using the command "runsp_lapw -nlvdw -fc 1.0
-ec 0.0001 -cc 0.0001 -min" its showing the above mentioned  error. Please
suggest me the needful. .

with regards,


On Mon, 26 Jun 2023 at 22:29, shamik chakrabarti 
wrote:

> XC = XC_GGA_X_B86_R EC_LDA VC_LDA
>
> On Mon, 26 Jun 2023 at 22:00, Peter Blaha 
> wrote:
>
>> Why do you have case.vrespup/dn/sum  ??
>>
>> Do you have a case.inm_vresp file ? This is not recommended anymore.
>>
>> What is your XC in case.in0 ?
>>
>>
>> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>>
>> Dear Wien2k users,
>>
>>I have tried to optimize structural coordinates of
>> a layered structure by using the command in the terminal runsp_lapw -nlvdw
>> -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
>> cycle;
>>
>> changing nlvdw.in2
>> changing nlvdw.in2_ls
>> changing nlvdw.in2_st
>> changing nlvdw.in2_sy
>> STOP  NLVDW END
>> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
>> Fortran runtime error: End of file
>>
>> Error termination. Backtrace:
>> #0  0x14d488623ad0 in ???
>> #1  0x14d488624649 in ???
>> #2  0x14d48862527f in ???
>> #3  0x14d4888784ab in ???
>> #4  0x14d4888796f4 in ???
>> #5  0x14d488879bac in ???
>> #6  0x14d48887bc27 in ???
>> #7  0x55604a62a19b in ???
>> #8  0x55604a5c806e in ???
>> #9  0x14d488229d8f in __libc_start_call_main
>> at ../sysdeps/nptl/libc_start_call_main.h:58
>> #10  0x14d488229e3f in __libc_start_main_impl
>> at ../csu/libc-start.c:392
>> #11  0x55604a5c80f4 in ???
>> #12  0x in ???
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>> grep: No match.
>>
>> >   stop error
>>
>> Looking for your suggestions.
>>
>> with regards,
>> --
>> Dr. Shamik Chakrabarti
>> Research Fellow
>> Department of Physics
>> Indian Institute of Technology Patna
>> Bihta-801103
>> Patna
>> Bihar, India
>>
>> ___
>> Wien mailing 
>> listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300
>> Email: peter.bl...@tuwien.ac.at
>> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
>> -
>>
>> ___
>> 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
>>
>
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in nlvdw

[shamik chakrabarti]

XC = XC_GGA_X_B86_R EC_LDA VC_LDA

On Mon, 26 Jun 2023 at 22:00, Peter Blaha  wrote:

> Why do you have case.vrespup/dn/sum  ??
>
> Do you have a case.inm_vresp file ? This is not recommended anymore.
>
> What is your XC in case.in0 ?
>
>
> Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
>I have tried to optimize structural coordinates of
> a layered structure by using the command in the terminal runsp_lapw -nlvdw
> -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in the first
> cycle;
>
> changing nlvdw.in2
> changing nlvdw.in2_ls
> changing nlvdw.in2_st
> changing nlvdw.in2_sy
> STOP  NLVDW END
> At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
> Fortran runtime error: End of file
>
> Error termination. Backtrace:
> #0  0x14d488623ad0 in ???
> #1  0x14d488624649 in ???
> #2  0x14d48862527f in ???
> #3  0x14d4888784ab in ???
> #4  0x14d4888796f4 in ???
> #5  0x14d488879bac in ???
> #6  0x14d48887bc27 in ???
> #7  0x55604a62a19b in ???
> #8  0x55604a5c806e in ???
> #9  0x14d488229d8f in __libc_start_call_main
> at ../sysdeps/nptl/libc_start_call_main.h:58
> #10  0x14d488229e3f in __libc_start_main_impl
> at ../csu/libc-start.c:392
> #11  0x55604a5c80f4 in ???
> #12  0x in ???
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
> grep: No match.
>
> >   stop error
>
> Looking for your suggestions.
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
> ___
> Wien mailing 
> listw...@zeus.theochem.tuwien.ac.athttp://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: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
> -
>
> ___
> 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
>


-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] error in nlvdw

[Peter Blaha]

Why do you have case.vrespup/dn/sum  ??

Do you have a case.inm_vresp file ? This is not recommended anymore.

What is your XC in case.in0 ?


Am 26.06.2023 um 18:04 schrieb shamik chakrabarti:

Dear Wien2k users,

   I have tried to optimize structural coordinates 
of a layered structure by using the command in the terminal runsp_lapw 
-nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min. However an error appear in 
the first cycle;


changing nlvdw.in2
changing nlvdw.in2_ls
changing nlvdw.in2_st
changing nlvdw.in2_sy
STOP  NLVDW END
At line 809 of file lapw0.F (unit = 29, file = 'nlvdw.vrespup')
Fortran runtime error: End of file

Error termination. Backtrace:
#0  0x14d488623ad0 in ???
#1  0x14d488624649 in ???
#2  0x14d48862527f in ???
#3  0x14d4888784ab in ???
#4  0x14d4888796f4 in ???
#5  0x14d488879bac in ???
#6  0x14d48887bc27 in ???
#7  0x55604a62a19b in ???
#8  0x55604a5c806e in ???
#9  0x14d488229d8f in __libc_start_call_main
at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14d488229e3f in __libc_start_main_impl
at ../csu/libc-start.c:392
#11  0x55604a5c80f4 in ???
#12  0x in ???
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.
grep: No match.

>   stop error

Looking for your suggestions.

with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.bl...@tuwien.ac.at   
WWW:http://www.imc.tuwien.ac.at   WIEN2k:http://www.wien2k.at

-
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Re: [Wien] Error while performing elastic constant calcution

[Peter Blaha]

Hi,

This is not a valid struct file for graphene.

Lattice type should beH

atomic positions must be "exact", i.e. 0.3000  should be 0.

After that, change the number of symmetry ops. to   0, so that init_lapw 
will recalculate them.


Furthermore: This is a 2D structure. A 3D package like IRelast does not 
make sense. Use IRElast2D (see www.wien2k.at/reg_user/unsupported )




Am 10.01.2023 um 07:28 schrieb 413119...@nitt.edu:

kindly find the C2.struct file in the attachment

with regards
Narayanan

Quoting Morteza Jamal via Wien :


Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original 
struct file.


What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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--
--
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 while performing elastic constant calcution

[413119008]

Quoting Morteza Jamal via Wien :


Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original  
struct file.


What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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Re: [Wien] Error while performing elastic constant calcution

[413119008]

kindly find the C2.struct file in the attachment

with regards
Narayanan

Quoting Morteza Jamal via Wien :


Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original  
struct file.


What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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C2 
P   LATTICE,NONEQUIV.ATOMS:  2 1_P1
MODE OF CALC=RELA unit=bohr
  4.648726  4.648726 26.456166 90.00 90.00120.00   
ATOM  -1: X=0.3000 Y=0.7000 Z=0.5000   
  MULT= 1  ISPLIT= 8   
C 1NPT=  781  R0=0.0001 RMT=1.2900   Z:  6.000 
LOCAL ROT MATRIX:1.000 0.000 0.000 
 0.000 1.000 0.000 
 0.000 0.000 1.000 
ATOM  -2: X=0.7000 Y=0.3000 Z=0.5000   
  MULT= 1  ISPLIT= 8   
C 2NPT=  781  R0=0.0001 RMT=1.2900   Z:  6.000 
LOCAL ROT MATRIX:1.000 0.000 0.000 
 0.000 1.000 0.000 
 0.000 0.000 1.000 
  12  NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.1000  
-1 0 0-0.  
 0 0-1-0.  
   1   
-1 1 0-0.1000  
-1 0 0-0.  
 0 0 1-0.  
   2   
-1 1 0-0.1000  
 0 1 0 0.  
 0 0-1-0.  
   3   
-1 1 0-0.1000  
 0 1 0 0.  
 0 0 1 0.  
   4   
 0-1 0 0.  
-1 0 0 0.  
 0 0-1 0.  
   5   
 0-1 0 0.  
-1 0 0 0.  
 0 0 1 0.  
   6   
 0-1 0 0.  
 1-1 0 0.1000  
 0 0-1 0.  
   7   
 0-1 0 0.  
 1-1 0 0.1000  
 0 0 1 0.  
   8   
 1 0 0 0.  
 0 1 0 0.  
 0 0-1-0.  
   9   
 1 0 0 0.  
 0 1 0 0. 

Re: [Wien] Error while performing elastic constant calcution

[Morteza Jamal via Wien]

Are you sure your original struct file ( C2.struct) is correct??

This error (ERROR status in Styp4__0.0  )is related to your original struct 
file.

What happend if you use C2.struct_sgroup file otherwise C2.struct file??

Please send your original struct file for me.

With best,
Morteza
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Re: [Wien] Error during compilation

[Gavin Abo]

That's not enough information. You would need to look for additional 
information inside the SRC_hf/compile.msg file for troubleshooting the 
error.


It might also help to upgrade to WIEN2k 21.1.

On the updates page [1], it has written the following were it looks like 
WIEN2k 21.1 fixed significant hf bugs that WIEN2k 19.1 had.***

*

*SRC_hf:* Fix for "spin-polarized calc. + SO and no inversion symmetry 
(never really "active"),atoms up to ZZ=118


[1] http://susi.theochem.tuwien.ac.at/reg_user/updates/

Kind Regards,

Gavin
WIEN2k user

On 12/1/2022 3:11 AM, shamik chakrabarti wrote:

Dear Wien2k users,

                        I have tried to install wien2k 19.1 in a 
workstation in which Ubantu is installed. Compilation progresses with 
an error at SRC_hf as follows;


make[1]: *** [Makefile:273: read_uc.o] Error 1
make[1]: Leaving directory '/usr/local/Wien2k/SRC_hf'
make: *** [Makefile:183: complex] Error 2
"compile.msg" 393L, 37610C

Please suggest.

with regards,

--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India___
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Re: [Wien] Error while running elastic calculations

[Morteza Jamal via Wien]

Send your compound along with data ( value of pressure, case.outputeos if there 
is) for me.
m_jama...@yahoo.com
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Re: [Wien] Error while running elastic calculations

[413119008]

Yes sir. I am able to do calculation for 0 pressure and also for other  
compounds with different pressure values using the command  
set_elast_pressure.But for a compound when im run the command i am  
getting the error



Quoting Morteza Jamal via Wien :

Are files in the \SRC_IRelast\script-elastic subdirectory as  
Executable files??

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Re: [Wien] Error while running elastic calculations

[Morteza Jamal via Wien]

Are files in the \SRC_IRelast\script-elastic subdirectory as Executable files??
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Re: [Wien] Error in parabolfit_lapw for 4D optimization of monoclinic structure

[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

[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

[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

[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 
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
 on behalf of Peter Blaha 
<mailto:peter.bl...@tuwien.ac.at>
Sent: Sunday, November 20, 2022 6:32:35 PM
To: wien@zeus.theochem.tuwien.ac.at<mailto: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 f

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

[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

[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

<mailto:m.azadparvar...@gmail.com>


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

[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
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 runfsm_lapw: vresp: Undefined variable.

[Dr . KISHOR KUMAR डॉ . किशोर कुमार]

Dear Professor Laurence Marks,

Yes. Some typo there.

For one formula unit of Pr doped NiFe2O4, experimental spin moment is 2.1 muB.

Now according to supercell cell which has 168 atoms (24 formula unit of 
NiFe2O4), it is calculated to be 50.4 muB and given in command for fsm 
calculations.

If I wrong somewhere, I wish to hear your valuable suggestions.

With kind regards,

Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
Mohanlal Sukhadia University, Udaipur 313001
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
Rajasthan, India | Mob. No. +91-8003180325
राजस्थान, भारत | मो. न. +91-8003180325

From: Wien  on behalf of Laurence 
Marks 
Sent: Friday, November 4, 2022 5:10 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Please note: a magnetic moment of 50.4 may diverge or otherwise behave very 
badly -- I hope this was a typo.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://www.numis.northwestern.edu>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Fri, Nov 4, 2022, 6:38 AM Dr. KISHOR KUMAR डॉ. किशोर कुमार 
mailto:kksut...@live.com>> wrote:
Dear Prof. Peter Blaha,

Thanking you very much for your reply and help.

Now script works and calculation is going on.

regards,


Reply to Pascal:

Dear Pascal,

Thanking you for your mail.

By the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel 
structure) doped with Pr (15%) at Octahedral  Fe-site.

To get the desired concentration of Pr, I have created supercell consisting 168 
atoms. Accordingly, I have 24 formula unit of NiFe2O4 in supercell and total 
moment required per formula unit for Pr doped NiFe2O4 comes to 50.4.

Regards,



Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
Mohanlal Sukhadia University, Udaipur 313001
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
Rajasthan, India | Mob. No. +91-8003180325
राजस्थान, भारत | मो. न. +91-8003180325

From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Peter Blaha 
mailto:peter.bl...@tuwien.ac.at>>
Sent: Thursday, November 3, 2022 4:47 PM
To: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Thanks for the report.

This is a bug in runfsm_lapw for complex calculations (no inversion).
The setting of tau and vresp is done only in case of inversion symmetry.

The attached file should fix it. Copy it into $WIENROOT.

Regards
Peter Blaha

Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> Dear Wien2k developers,
>
> I have encountered an error during fixed spin moment calculation in
> WIEN2k (version 21) as mentioned below:
> [2]Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
>   LAPW0 END
>   LAPW0 END
>   LAPW1 END
> [2]Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
> [5]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [4]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [3]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> vresp: Undefined variable.
>
> ==
> command to run fsm calculation is given as
>
> runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100
>
> There is no error when I run normal spin polarized calculation with
> runsp_lapw script.
>
> Please help me out from this error.
>
> Regards,
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at<mailto: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

--
---

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

[Laurence Marks]

Please note: a magnetic moment of 50.4 may diverge or otherwise behave very
badly -- I hope this was a typo.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Nov 4, 2022, 6:38 AM Dr. KISHOR KUMAR डॉ. किशोर कुमार <
kksut...@live.com> wrote:

> Dear Prof. Peter Blaha,
>
> Thanking you very much for your reply and help.
>
> Now script works and calculation is going on.
>
> regards,
>
>
> Reply to Pascal:
>
> Dear Pascal,
>
> Thanking you for your mail.
>
> By the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel
> structure) doped with Pr (15%) at Octahedral  Fe-site.
>
> To get the desired concentration of Pr, I have created supercell
> consisting 168 atoms. Accordingly, I have 24 formula unit of NiFe2O4 in
> supercell and total moment required per formula unit for Pr doped NiFe2O4
> comes to 50.4.
>
> Regards,
>
>
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
> --
> *From:* Wien  on behalf of Peter
> Blaha 
> *Sent:* Thursday, November 3, 2022 4:47 PM
> *To:* wien@zeus.theochem.tuwien.ac.at 
> *Subject:* Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.
>
> Thanks for the report.
>
> This is a bug in runfsm_lapw for complex calculations (no inversion).
> The setting of tau and vresp is done only in case of inversion symmetry.
>
> The attached file should fix it. Copy it into $WIENROOT.
>
> Regards
> Peter Blaha
>
> Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> > Dear Wien2k developers,
> >
> > I have encountered an error during fixed spin moment calculation in
> > WIEN2k (version 21) as mentioned below:
> > [2]Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> >   LAPW0 END
> >   LAPW0 END
> >   LAPW1 END
> > [2]Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> >   LAPW1 END
> >   LAPW1 END
> >   LAPW1 END
> >   LAPW1 END
> > [5]  + Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [4]  + Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [3]  + Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > [1]  + Done  ( cd $PWD; $t $exe
> > ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> > vresp: Undefined variable.
> >
> > ==
> > command to run fsm calculation is given as
> >
> > runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100
> >
> > There is no error when I run normal spin polarized calculation with
> > runsp_lapw script.
> >
> > Please help me out from this error.
> >
> > Regards,
> >
> > Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> > Department of Physics/भौतिक विज्ञान विभाग
> > Mohanlal Sukhadia University, Udaipur 313001
> > मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> > Rajasthan, India | Mob. No. +91-8003180325
> > राजस्थान, भारत | मो. न. +91-8003180325
> >
> >
> > ___
> > 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
> -
> ___
> 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
>
___
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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

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

[Dr . KISHOR KUMAR डॉ . किशोर कुमार]

Dear Prof. Peter Blaha,

Thanking you very much for your reply and help.

Now script works and calculation is going on.

regards,


Reply to Pascal:

Dear Pascal,

Thanking you for your mail.

By the way, I am calculating fsm-calculation for NiFe2O4 (inverse spinel 
structure) doped with Pr (15%) at Octahedral  Fe-site.

To get the desired concentration of Pr, I have created supercell consisting 168 
atoms. Accordingly, I have 24 formula unit of NiFe2O4 in supercell and total 
moment required per formula unit for Pr doped NiFe2O4 comes to 50.4.

Regards,



Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
Mohanlal Sukhadia University, Udaipur 313001
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
Rajasthan, India | Mob. No. +91-8003180325
राजस्थान, भारत | मो. न. +91-8003180325

From: Wien  on behalf of Peter Blaha 

Sent: Thursday, November 3, 2022 4:47 PM
To: wien@zeus.theochem.tuwien.ac.at 
Subject: Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

Thanks for the report.

This is a bug in runfsm_lapw for complex calculations (no inversion).
The setting of tau and vresp is done only in case of inversion symmetry.

The attached file should fix it. Copy it into $WIENROOT.

Regards
Peter Blaha

Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:
> Dear Wien2k developers,
>
> I have encountered an error during fixed spin moment calculation in
> WIEN2k (version 21) as mentioned below:
> [2]Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
>   LAPW0 END
>   LAPW0 END
>   LAPW1 END
> [2]Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
>   LAPW1 END
> [5]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [4]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [3]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> [1]  + Done  ( cd $PWD; $t $exe
> ${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
> vresp: Undefined variable.
>
> ==
> command to run fsm calculation is given as
>
> runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100
>
> There is no error when I run normal spin polarized calculation with
> runsp_lapw script.
>
> Please help me out from this error.
>
> Regards,
>
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
>
>
> ___
> 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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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

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

[Peter Blaha]

Thanks for the report.

This is a bug in runfsm_lapw for complex calculations (no inversion). 
The setting of tau and vresp is done only in case of inversion symmetry.


The attached file should fix it. Copy it into $WIENROOT.

Regards
Peter Blaha

Am 03.11.2022 um 08:12 schrieb Dr. KISHOR KUMAR डॉ. किशोर कुमार:

Dear Wien2k developers,

I have encountered an error during fixed spin moment calculation in 
WIEN2k (version 21) as mentioned below:
[2]    Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop

  LAPW0 END
  LAPW0 END
  LAPW1 END
[2]    Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop

  LAPW1 END
  LAPW1 END
  LAPW1 END
  LAPW1 END
[5]  + Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[4]  + Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[3]  + Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop
[1]  + Done                          ( cd $PWD; $t $exe 
${def}_$loop.def; rm -f .lock_$lockfile[$p] ) >> .time1_$loop

vresp: Undefined variable.

==
command to run fsm calculation is given as

runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100

There is no error when I run normal spin polarized calculation with 
runsp_lapw script.


Please help me out from this error.

Regards,

Dr. KISHOR KUMAR/डॉ. किशोर कुमार
Department of Physics/भौतिक विज्ञान विभाग
Mohanlal Sukhadia University, Udaipur 313001
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
Rajasthan, India | Mob. No. +91-8003180325
राजस्थान, भारत | मो. न. +91-8003180325


___
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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
-#!/bin/tcsh -f
hup
unalias rm

set name  = $0
set bin   = $name:h #directory of WIEN-executables
if !(-d $bin) set bin = .
set name  = $name:t #name of this script-file
set logfile = :log
set tmp   = (:$name)#temporary files

set scratch =   # set directory for vectors and help files
set scratchstring =
if ($?SCRATCH) then  #if envronment SCRATCH is set
 set scratch=`echo $SCRATCH  | sed -e 's/\/$//'`/ #set $scratch to that value  
endif  

#---> functions & subroutines
alias   testinput   'set errin="\!:1";if (! -e \!:1 || -z \!:1) goto \!:2'
alias   teststatus  'if ($status) goto error'
alias   testerror   'if ( -e \!:1.error && ! -z \!:1.error) goto error'
alias   teststop'if (\!:1 == $stopafter ) goto stop'
alias   cleandayfile'grep -v "\[" $dayfile >.tmp;'\
'mv .tmp $dayfile'
alias   output  'set date = `date +"(%T)"`;'\
'printf ">   %s\t%s " "\!:*" "$date" >> $dayfile'

alias   exec'($bin/x  \!:*) >> $dayfile;'\
'teststatus'

alias   total_exec  'output \!:*;'\
'exec \!:*;'\
'cleandayfile;'\
'testerror \!:1;'\
'testerror up\!:1;'\
'testerror dn\!:1;'\
'teststop \!:1'
alias   TOTtoFOR'sed "s/TOT/FOR/" \!:1 > $tmp;'\
'mv $tmp \!:1'
alias   FORtoTOT'sed "s/FOR/TOT/" \!:1 > $tmp;'\
'mv $tmp \!:1'

#---> default parameters
set ccut= 0.#upper limit for charge convergence
set fcut= 0 #upper limit for force convergence
set ecut= 0.0001#upper limit for energy convergence
unset ec_conv
set cc_conv
set fc_conv
set ec_test
unset ec_test1
unset cc_test
unset fc_test
set iter= 40#maximum number of iterations
set riter   = 99#restart after $riter iterations
set stopafter   #stop after $stopafter
set next#set -> start cycle with $next
set qlimit = 0.05   #set -> writes E-L in new in1 when qlimit is fulfilled
set in1new = 999
set write_all = -ef # new default: -in1ef is activated (version 10.1)
set para
set nohns
set nohns1 = 0
set it
set readHinv
unset vec2pratt
set it0
set itnum=0
set itnum1=0
set so
set orb
set orb2
set broyd
set eece1
unset eece
unset orbc
unset noorbup
unset dm
set ctest=(0 0 0)
set etest=(0 0 0)

#---> default flags
unset renorm
set   in1orig
unset force 

Re: [Wien] error in runfsm_lapw: vresp: Undefined variable.

[pboulet]

Hello,

Without knowing more about your system, it is difficult to help you.

At first sight, it seems you have set a very (very!) high magnetic moment 
(50.4). Is it correct?

What is the ‘vresp’ variable? Should not it be the case.vresp file?

Best,
Pascal

> Le 3 nov. 2022 à 08:12, Dr. KISHOR KUMAR डॉ. किशोर कुमार  
> a écrit :
> 
> Dear Wien2k developers, 
> 
> I have encountered an error during fixed spin moment calculation in WIEN2k 
> (version 21) as mentioned below:
> [2]Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
>  LAPW0 END
>  LAPW0 END
>  LAPW1 END
> [2]Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
>  LAPW1 END
> [5]  + Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
> [4]  + Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
> [3]  + Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
> [1]  + Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm 
> -f .lock_$lockfile[$p] ) >> .time1_$loop
> vresp: Undefined variable.
> 
> ==
> command to run fsm calculation is given as 
> 
> runfsm_lapw -m 50.4 -p -ec 0.0001 -i 100 
> 
> There is no error when I run normal spin polarized calculation with 
> runsp_lapw script. 
> 
> Please help me out from this error. 
> 
> Regards,
> 
> Dr. KISHOR KUMAR/डॉ. किशोर कुमार
> Department of Physics/भौतिक विज्ञान विभाग
> Mohanlal Sukhadia University, Udaipur 313001
> मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001
> Rajasthan, India | Mob. No. +91-8003180325
> राजस्थान, भारत | मो. न. +91-8003180325
> 
> ___
> 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

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 






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Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

Thanks, I created a command_init_lapw.patch for this, which is available 
at [1].


However, to more easily apply it, I used the following three terminal 
commands:


username@computername:~$ cd $WIENROOT/SRC_IRelast/script-elastic
username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ wget 
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/command_init_lapw.patch

...
username@computername:~/WIEN2k/SRC_IRelast/script-elastic$ patch -b 
command_init_lapw command_init_lapw.patch

patching file command_init_lapw

In addition, I encountered another small issue with the IRelast files in 
WIEN2k_21.1.tar.  The fix was simple though, just had to enter two 
terminal commands:


chmod -x $WIENROOT/SRC_IRelast/script-elastic/initIR_lapw
chmod +x $WIENROOT/initIR_lapw

I made a note of this as well in the README file at [1].

[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 9/7/2022 8:34 AM, Morteza Jamal via Wien wrote:

There are two ways:

1-Repeat your example again and in section Enter Data for auto initialization 
give L-max 8 otherwise 8.0

2- edit file "auto_init_lapw" and correct   L-max as:

initIR_lapw  -lmax 8

Otherwise

initIR_lapw .-lmax 8.0

With best,
Morteza___
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Re: [Wien] Error while running IRelast - calljob_lapw

[Morteza Jamal via Wien]

There are two ways:

1-Repeat your example again and in section Enter Data for auto initialization 
give L-max 8 otherwise 8.0

2- edit file "auto_init_lapw" and correct   L-max as:

initIR_lapw  -lmax 8

Otherwise

initIR_lapw .-lmax 8.0

With best,
Morteza
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Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

Your TiC.in1 file has the line:


 7.0 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)


However, it has to be:


 7.0 8     4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)


The problem is you have a float (8.0) but it must be an integer (8).


On 9/7/2022 7:40 AM, AJAY SINGH VERMA wrote:

sir,
What is to be done to rectify this and where I have done wong

*From:* AJAY SINGH VERMA 
*Sent:* Wednesday, September 7, 2022 6:35 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 


*Subject:* Re: Error while running IRelast - calljob_lapw
Dear Sir,

TiC.in1 is attached...

*From:* AJAY SINGH VERMA 
*Sent:* Wednesday, September 7, 2022 6:20 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 


*Subject:* Re: Error while running IRelast - calljob_lapw
Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting 
this underlined error


##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
_SET: Command not found._
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
file    TiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm    2/m 2/m 2/m   D2h
  Names of point group: mmm    2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state

STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349   1.537  13.563 
 13.930  15.879

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
         427  k-points generated, ndiv=          14      14          14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 
September 2022 06:16:55 PM IST

 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
_Fortran runtime error: Bad integer for item 2 in list input_

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  

Re: [Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

sir,
What is to be done to rectify this and where I have done wong

From: AJAY SINGH VERMA 
Sent: Wednesday, September 7, 2022 6:35 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear Sir,

TiC.in1 is attached...

From: AJAY SINGH VERMA 
Sent: Wednesday, September 7, 2022 6:20 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting this 
underlined error

##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
SET: Command not found.
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
fileTiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm2/m 2/m 2/m   D2h
  Names of point group: mmm2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select 
core state
STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349   1.537  13.563  13.930  
15.879
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 427  k-points generated, ndiv=  14  14  14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 September 
> 2022 06:16:55 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  0x55749c17bd0b in ???
#8  0x55749c14f83e in ???
#9  0x14592898dd8f in __libc_start_call_main
  at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14592898de3f in __libc_start_main_impl
  at ../csu/libc-start.c:392
#11  0x55749c14f864 in ???
#12  0x in ???
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR 

Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

On page 138 of the WIEN2k 21.1 usersguide [1], you should see in the 
case.in1 format that MAX L IN WF is an integer (10).  However, the 
TiC.in1 you sent incorrectly has a float for that value (8.0) when it 
needs to be an integer (8).



[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf


On 9/7/2022 7:05 AM, AJAY SINGH VERMA wrote:

Dear Sir,

TiC.in1 is attached...

*From:* AJAY SINGH VERMA 
*Sent:* Wednesday, September 7, 2022 6:20 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 


*Subject:* Re: Error while running IRelast - calljob_lapw
Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting 
this underlined error


##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
_SET: Command not found._
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
file    TiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm    2/m 2/m 2/m   D2h
  Names of point group: mmm    2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state

STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349 1.537  13.563 
 13.930  15.879

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
         427  k-points generated, ndiv=          14    14          14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 
September 2022 06:16:55 PM IST

 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
_Fortran runtime error: Bad integer for item 2 in list input_

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  0x55749c17bd0b in ???
#8  0x55749c14f83e in ???
#9  0x14592898dd8f in __libc_start_call_main
  at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14592898de3f in __libc_start_main_impl
  at ../csu/libc-start.c:392
#11  0x55749c14f864 in ???
#12  0x in ???
_grep: 

Re: [Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear Sir,

TiC.in1 is attached...

From: AJAY SINGH VERMA 
Sent: Wednesday, September 7, 2022 6:20 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting this 
underlined error

##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
SET: Command not found.
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
fileTiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm2/m 2/m 2/m   D2h
  Names of point group: mmm2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select 
core state
STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349   1.537  13.563  13.930  
15.879
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 427  k-points generated, ndiv=  14  14  14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 September 
> 2022 06:16:55 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  0x55749c17bd0b in ???
#8  0x55749c14f83e in ???
#9  0x14592898dd8f in __libc_start_call_main
  at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14592898de3f in __libc_start_main_impl
  at ../csu/libc-start.c:392
#11  0x55749c14f864 in ???
#12  0x in ???
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR status in Styp3_-2.0



From: AJAY SINGH VERMA 
Sent: Tuesday, September 6, 2022 7:14 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear Sir,

I am using WIEN2k 21.1 with the gfortran 

Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

The "Fortran runtime error: Bad integer for item 2 in list input" is 
likely because in TiC.in1 file the program cannot find a integer that it 
is looking for.  For example, it might be needing to read an integer 
(8), but maybe a float value (8.0) got accidentally put there instead.  
If you need further help, you would have to share the TiC.in1 file that 
is causing the error.



On 9/7/2022 6:50 AM, AJAY SINGH VERMA wrote:

Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting 
this underlined error


##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
_SET: Command not found._
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
file    TiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 DSTMAX:   20.000
 iix,iiy,iiz           5           5           5 28.3378802   
     29.4945301  40.9100550

 NAMED ATOM: Ti1       Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1       Z changed to IATNR+1000 to determine equivalency

    ATOM  1  Ti1        ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

    ATOM  2  C 1        ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm    2/m 2/m 2/m   D2h
  Names of point group: mmm    2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
               LDA    [( 5)]
               WC     [(11)  GGA of Wu-Cohen 2006]
               PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state

STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349 1.537  13.563 
 13.930  15.879

  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
         427  k-points generated, ndiv=          14  14          14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 
September 2022 06:16:55 PM IST

 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
_Fortran runtime error: Bad integer for item 2 in list input_

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  0x55749c17bd0b in ???
#8  0x55749c14f83e in ???
#9  0x14592898dd8f in __libc_start_call_main
  at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14592898de3f in __libc_start_main_impl
  at ../csu/libc-start.c:392
#11  0x55749c14f864 in ???
#12  0x in ???
_grep: lapw2*.error: No such file or directory_

_>   stop error_
-
_ERROR status in Styp3_-2.0
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear All,
After applying patch as suggested by Sir Gavin Abo, now I am getting this 
underlined error

##
Start for AUTO intialization Styp3_-2.0
##
 2 Atoms found:  with labels Ti1  C 1
generate atomic configuration for atom 1 : Ti1
generate atomic configuration for atom 2 : C 1
SET: Command not found.
 next is setrmt
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.001u 0.000s 0:00.00 0.0%0+0k 0+40io 0pf+0w
atom  Z   RMT-max   RMT
 1  22.0  2.12   2.12
 2   6.0  1.74   1.74
fileTiC.struct_setrmt   generated
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax 
(about 1.d-5, 20)]
 DSTMAX:   20.000
 iix,iiy,iiz   5   5   5   28.3378802
29.494530140.9100550
 NAMED ATOM: Ti1   Z changed to IATNR+1000 to determine equivalency
 NAMED ATOM: C 1   Z changed to IATNR+1000 to determine equivalency

ATOM  1  Ti1ATOM  2  C 1
 RMT(  1)=2.12000 AND RMT(  2)=1.74000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019

ATOM  2  C 1ATOM  1  Ti1
 RMT(  2)=1.74000 AND RMT(  1)=2.12000
 SUMS TO 3.86000  LT.  NN-DIST= 4.09019
STOP NN ENDS
0.002u 0.000s 0:00.00 0.0%0+0k 0+16io 0pf+0w
 next is sgroup
>   sgroup  (18:16:55) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
  Names of point group: mmm2/m 2/m 2/m   D2h
  Names of point group: mmm2/m 2/m 2/m   D2h
Number and name of space group: 71 (I m m m)
 next is symmery
>   symmetry  (18:16:55)  SPACE GROUP CONTAINS INVERSION
0.000u 0.001s 0:00.00 0.0%0+0k 0+32io 0pf+0w
 next is lstart
  SELECT XCPOT:
  recommended: PBE[(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA[( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select 
core state
STOP LSTART ENDS
>   inputfiles prepared (18:16:55)
 inputfiles prepared
 next is kgen
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   1.313   1.349   1.537  13.563  13.930  
15.879
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
 427  k-points generated, ndiv=  14  14  14
STOP KGEN ENDS
 next is dstart
>   dstart  -p(18:16:55) starting parallel dstart at Wednesday 07 September 
> 2022 06:16:55 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.957u 0.227s 0:00.24 487.5%  0+0k 0+800io 0pf+0w

-> new TiC.in0 generated
  init_lapw finished ok
starting parallel dstart at Wednesday 07 September 2022 06:16:56 PM IST
 .machine0 : processors
running dstart in single mode
STOP DSTART ENDS
0.935u 0.247s 0:00.23 508.6%  0+0k 0+704io 0pf+0w
0.021u 0.000s 0:00.02 100.0%  0+0k 0+688io 0pf+0w
clmextrapol_lapw has generated a new TiC.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'TiC.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x145928ddfae0 in ???
#1  0x145928de0659 in ???
#2  0x145928de128f in ???
#3  0x14592902b3fb in ???
#4  0x14592902e3ba in ???
#5  0x14592902f0ba in ???
#6  0x55749c178436 in ???
#7  0x55749c17bd0b in ???
#8  0x55749c14f83e in ???
#9  0x14592898dd8f in __libc_start_call_main
  at ../sysdeps/nptl/libc_start_call_main.h:58
#10  0x14592898de3f in __libc_start_main_impl
  at ../csu/libc-start.c:392
#11  0x55749c14f864 in ???
#12  0x in ???
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR status in Styp3_-2.0



From: AJAY SINGH VERMA 
Sent: Tuesday, September 6, 2022 7:14 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear Sir,

I am using WIEN2k 21.1 with the gfortran compiler.

For the patch work, do I need to add following
calLa_Pre_elast.patch
 in calLa_Pre_elast.f file of SRC_IRelast folder ?

Patch is :

310c310
< 101 format(' 

Re: [Wien] Error while running IRelast - calljob_lapw

[Morteza Jamal via Wien]

Your problem means in the IRelast package  initIR_lapw is not run correctly.

Please ckeck:

1-Is it initIR_lapw as a executable program?

2- can you run initIR_lapw in the batch mode.  initIR_lapw - b

Creat a struct file and run  
 initIR_lapw -b

3- Which dir/subdir have you got initIR_lapw program??

It can be useful if you let me know them by photo and send to my email 
(m_jama...@yahoo.com)

With best,
Morteza
___
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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

Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

See previous post at the following link with additional details on 
applying calLa_Pre_elast.patch:



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21884.html


On 9/6/2022 7:44 AM, AJAY SINGH VERMA wrote:

Dear Sir,

I am using WIEN2k 21.1 with the gfortran compiler.

For the patch work, do I need to add following
calLa_Pre_elast.patch 
 
in calLa_Pre_elast.f file of SRC_IRelast folder ?


Patch is :

310c310

< 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6)

---

> 101 format(16x,3f15.4,f18.6)

Can you please tell me so.

*From:* AJAY SINGH VERMA 
*Sent:* Tuesday, September 6, 2022 4:52 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 


*Subject:* Re: Error while running IRelast - calljob_lapw
Dear Sir/Mam

As per your suggestion,

the result of following commands show that initIR_lapw is executable

ls -all initIR_lapw
-rwxr-xr-x 1 rashmi rashmi 20670 Sep  5 23:06 initIR_lapw

if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File 
is not executable"; fi

rely comes file is executable

what should be done next to remove error

*From:* AJAY SINGH VERMA
*Sent:* Tuesday, September 6, 2022 2:09 PM
*To:* wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 


*Subject:* Error while running IRelast - calljob_lapw
Dear all,

While running elastic constant of cubic TiC, this is the error 
encountered


root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing 
TiC.rsp

head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-
ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.

 1. chmod +x *
2.
 3. "Please move (not copy) initIR_lapw from
SRC_IRelast/script-elastic to WIEN2k
directory and then run it again."
 4. giving path in initIR_lapw

Kindly help.___
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SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

Re: [Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear Sir,

I am using WIEN2k 21.1 with the gfortran compiler.

For the patch work, do I need to add following
calLa_Pre_elast.patch
 in calLa_Pre_elast.f file of SRC_IRelast folder ?

Patch is :

310c310
< 101 format(' V0,B(GPa),BP,E0',3f15.4,f18.6)
---
> 101 format(16x,3f15.4,f18.6)

Can you please tell me so.

From: AJAY SINGH VERMA 
Sent: Tuesday, September 6, 2022 4:52 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Re: Error while running IRelast - calljob_lapw

Dear Sir/Mam

As per your suggestion,

the result of following commands show that initIR_lapw is executable

ls -all initIR_lapw
-rwxr-xr-x 1 rashmi rashmi 20670 Sep  5 23:06 initIR_lapw

if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not 
executable"; fi
rely comes file is executable

what should be done next to remove error

From: AJAY SINGH VERMA
Sent: Tuesday, September 6, 2022 2:09 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Error while running IRelast - calljob_lapw

Dear all,

While running elastic constant of cubic TiC, this is the error encountered

root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.


  1. chmod +x *
  2.
  3."Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to 
WIEN2k

directory and then run it again."

  4.  giving path in initIR_lapw

Kindly help.



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Re: [Wien] Error while running IRelast - calljob_lapw

[Gavin Abo]

Maybe you are using an old WIEN2k version, the "x: Command not found" 
happened a lot in an older WIEN2k version.



To have the least problems with IRelast, you may want to consider 
upgrading to latest WIEN2k (currently, 21.1) using Intel oneAPI for the 
compiler.  If you use WIEN2k 21.1 with the gfortran compiler, you will 
likely need the calLa_Pre_elast.patch [1].



If you are having to use an old WIEN2k version.  Some old maybe 
inaccurate notes of mine that may or may not help are:



In the WIEN2k 19.2 directory of SRC_IRelast/script-elastic, must: chmod +x *

Also in $WIENROOT must: chmod +x initIR_lapw

The SRC_IRelast/script-elastic/initIR_lapw must be renamed or moved so 
that it does not override the one in $WIENROOT.



[1] https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


Kind Regards,

Gavin

WIEN2k user


On 9/6/2022 2:39 AM, AJAY SINGH VERMA wrote:

Dear all,

While running elastic constant of cubic TiC, this is the error 
encountered


root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing 
TiC.rsp

head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-
ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.

 1. chmod +x *
2.
 3. "Please move (not copy) initIR_lapw from
SRC_IRelast/script-elastic to WIEN2k
directory and then run it again."
 4. giving path in initIR_lapw

Kindly help.___
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Re: [Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

Dear Sir/Mam

As per your suggestion,

the result of following commands show that initIR_lapw is executable

ls -all initIR_lapw
-rwxr-xr-x 1 rashmi rashmi 20670 Sep  5 23:06 initIR_lapw

if [ -x initIR_lapw ]; then echo "File is executable"; else echo "File is not 
executable"; fi
rely comes file is executable

what should be done next to remove error

From: AJAY SINGH VERMA
Sent: Tuesday, September 6, 2022 2:09 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 

Subject: Error while running IRelast - calljob_lapw

Dear all,

While running elastic constant of cubic TiC, this is the error encountered

root/Wien2k/SRC_IRelast/script-elastic/x: Command not found.
 \n stop error \n
clmextrapol_lapw did not extrapolate new density because of missing TiC.rsp
head: cannot open 'TiC.inm' for reading: No such file or directory
head: cannot open 'TiC.inm' for reading: No such file or directory
no TiC.clmsum(_old) file found, which is necessary for lapw0 !
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory

>   stop error
-

ERROR status in Styp3_-2.0


I have tried earlier given solutions (below) but cant remove error.


  1. chmod +x *
  2.
  3."Please move (not copy) initIR_lapw from SRC_IRelast/script-elastic to 
WIEN2k

directory and then run it again."

  4.  giving path in initIR_lapw

Kindly help.



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Re: [Wien] Error while running IRelast - calljob_lapw

[Laurence Marks]

N.B., the link I sent assumes that you are using the "bash" shell. With
another shell the output of the command "ls" will be the same, but the
scripts to give a nice printout would be different.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Sep 6, 2022, 5:43 AM Laurence Marks 
wrote:

> Color is not a good diagnostic as it varies with OS, terminal and user
> preferences. Often executables do not show as green, so this answer is not
> correct.
>
> Look at https://www.baeldung.com/linux/bash-check-file-executable for how
> to read the output of the "ls" command. This will always work.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Tue, Sep 6, 2022, 5:07 AM Morteza Jamal via Wien <
> wien@zeus.theochem.tuwien.ac.at> wrote:
>
>> Please check whether initIR_lapw is as an Executable program or not.
>>
>> Usually color of EXE program is as green color when you get "ls" in
>> terminal.
>> ___
>> 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
>>
>
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Re: [Wien] Error while running IRelast - calljob_lapw

[Laurence Marks]

Color is not a good diagnostic as it varies with OS, terminal and user
preferences. Often executables do not show as green, so this answer is not
correct.

Look at https://www.baeldung.com/linux/bash-check-file-executable for how
to read the output of the "ls" command. This will always work.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Sep 6, 2022, 5:07 AM Morteza Jamal via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Please check whether initIR_lapw is as an Executable program or not.
>
> Usually color of EXE program is as green color when you get "ls" in
> terminal.
> ___
> 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
>
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Re: [Wien] Error while running IRelast - calljob_lapw

[Morteza Jamal via Wien]

Please check whether initIR_lapw is as an Executable program or not.

Usually color of EXE program is as green color when you get "ls" in terminal.
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Re: [Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

[Gavin Abo]

I looked into this further, and below is my Ubuntu bash terminal output.


By removing mpicc from my environment, I was able to reproduce your 
reported error:



username@computername:~/fftw-3.3.10$ which mpicc

username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc

username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc 
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10

...
checking for mpicc... mpicc
checking for MPI_Init... no
checking for MPI_Init in -lmpi... no
checking for MPI_Init in -lmpich... no
configure: error: could not find mpi library for --enable-mpi


To resolve it, I checked that mpicc was generated by "make all install" 
for Open MPI (in step 3 of [1]) in the bin directory:



username@computername:~/fftw-3.3.10$ ls ~/openmpi-4.1.4/bin/
aggregate_profile.pl  mpiCC    mpif77   mpirun  ompi-server 
orte-clean  orterun
mpic++    mpicxx   mpif90   ompi-clean  opal_wrapper 
orted   orte-server
mpicc mpiexec mpifort  ompi_info   ortecc    
orte-info   profile2mat.pl



Then, I added to my environment [2] mpicc:


username@computername:~/fftw-3.3.10$ gedit ~/.bashrc
username@computername:~/fftw-3.3.10$ source ~/.bashrc
username@computername:~/fftw-3.3.10$ which mpicc
/home/username/openmpi-4.1.4/bin/mpicc
username@computername:~/fftw-3.3.10$ grep openmpi ~/.bashrc
export PATH=$PATH:/home/username/openmpi-4.1.4/bin
export 
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/OpenBLAS:/home/username/openmpi-4.1.4/lib



Next, I ran mpicc to see what version it has:


username@computername:~/fftw-3.3.10$ mpicc --version
gcc (Ubuntu 11.2.0-19ubuntu1) 11.2.0
Copyright (C) 2021 Free Software Foundation, Inc.
This is free software; see the source for copying conditions. There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.


Finally, when running configure, the error had gone away and the 
MPI_Init with "no" above can be seen to have changed to "yes" below:



username@computername:~/fftw-3.3.10$ ./configure FCC=gfortran CC=gcc 
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.10

...
checking for mpicc... mpicc
checking for MPI_Init... yes
checking for mpi.h... yes
checking for mpirun... mpirun
...


Your .bashrc does look correct.  After saving the changes to .bashrc, 
maybe you didn't reload the new .bashrc settings for example by running 
"source ~/.bashrc" (Or alternatively: closing/opening a new terminal, 
logging in/out, or by restarting the computer).



[1] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf


[2] https://help.ubuntu.com/community/EnvironmentVariables


Kind Regards,

Gavin

WIEN2k user


On 9/5/2022 9:36 AM, Gavin Abo wrote:


The openmpi-4.1.4 might not be installed.  What does "which mpicc" 
return as output?



On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:

Dear all,
I am following below pdf to install wien2k


[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]



I have edited bashrc as follow for Openblas and openmpi



XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS



PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH



While following the commands for installing fftw-3.3.10 and giving 
this particular command


./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi 
--prefix=$HOME/fftw-3.3.10


I am getting error

configure: error: could not find mpi library for --enable-mpi

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Re: [Wien] Error : configure: error: could not find mpi library for --enable-mpi while installing fftw

[Gavin Abo]

The openmpi-4.1.4 might not be installed.  What does "which mpicc" 
return as output?



On 9/5/2022 8:52 AM, AJAY SINGH VERMA wrote:

Dear all,
I am following below pdf to install wien2k


[WIEN2k 21.1 Install with gfortran
August 1, 2022
Linux Operating System Version (lsb_release -a): Ubuntu 22.04 LTS
Fortran Compiler Version (gfortran --version): gfortran 11.2.0
WIEN2k Version (cat $WIENROOT/WIEN2k_VERSION): 21.1 (Release 14/4/2021)]



I have edited bashrc as follow for Openblas and openmpi



XCRYSDEN_TOPDIR=/usr/share/xcrysden
XCRYSDEN_LIB_BINDIR=/usr/lib/xcrysden
export XCRYSDEN_TOPDIR
export XCRYSDEN_LIB_BINDIR
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/rashmi/OpenBLAS



PATH=/home/rashmi/openmpi-4.1.4/bin:$PATH
LD_LIBRARY_PATH=/home/rashmi/OpenBLAS:/home/rashmi/openmpi-4.1.4/lib:$LD_LIBRARY_PATH
export PATH
export LD_LIBRARY_PATH



While following the commands for installing fftw-3.3.10 and giving 
this particular command


./configure FCC=gfortran CC=gcc MPICC=mpicc --enable-mpi 
--prefix=$HOME/fftw-3.3.10


I am getting error

configure: error: could not find mpi library for --enable-mpi

Kindly help.___
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Re: [Wien] Error in IRelast

[Gavin Abo]

Based on your post below, the -llapack_lapw in your compiler settings 
(adjustable in siteconfig) has a dash (-) in it.  However, the dash is 
missing in -llapack, which looks like it could cause that error.


Instead of "-llapack_lapw -lblas_lapw -lblas -llapack", it is noted that 
some prefer to use instead "-lopenblas" along with an operating system 
package install of the openblas library [1,2].


On the other hand, I typically use a source code install of openblas [3,4].

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21045.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21482.html

[3] https://www.openblas.net/
[4] 
https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf 



Kind Regards,

Gavin

On 9/3/2022 9:17 PM, Peeyush Kumar Kamlesh wrote:

Dear sir,
After following the steps in provided solution, i am getting

gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -llapack_lapw -lblas_lapw -lblas llapack


/usr/bin/ld: cannot find llapack: No such file or directory
collect2: error: ld returned 1 exit status
make: *** [Makefile:227: ../C_setupc1112] Error 1


Point to mention is that in my system, lapack folder is in 
Computer/usr/lib/×86_64-linux-gnu


On Sat, 3 Sept 2022, 6:03 pm Peeyush Kumar Kamlesh, 
 wrote:


Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of
a material of space-group 225, i am facing following error:

setup information for (c11+2c12) elastic constant calculation:

C_setupc1112: command not found

chmod: cannot access 'CUBIC.job': no such file or directory

Kindly help in resolving the issue.
Thank you!

Best Regards!


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Re: [Wien] Error in IRelast

[Peeyush Kumar Kamlesh]

Dear sir,
After following the steps in provided solution, i am getting

gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none
-ffpe-summary=none -L../SRC_lib -llapack_lapw -lblas_lapw -lblas llapack

/usr/bin/ld: cannot find llapack: No such file or directory
collect2: error: ld returned 1 exit status
make: *** [Makefile:227: ../C_setupc1112] Error 1


Point to mention is that in my system, lapack folder is in
Computer/usr/lib/×86_64-linux-gnu

On Sat, 3 Sept 2022, 6:03 pm Peeyush Kumar Kamlesh, <
peeyush.physik@gmail.com> wrote:

> Dear Users,
> I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
> material of space-group 225, i am facing following error:
>
> setup information for (c11+2c12) elastic constant calculation:
>
> C_setupc1112: command not found
>
> chmod: cannot access 'CUBIC.job': no such file or directory
>
> Kindly help in resolving the issue.
> Thank you!
>
> Best Regards!
>
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Re: [Wien] Error in IRelast

[morteza jamal via Wien]

This means, IRelast package can not find C_setupc1112 program in the main 
directory which you have installed WIEN2k package and it is clear IRelast 
package have not installed correctly and you must recompile it.
Please do the steps that "Gavin Abo" have obtained them.
With best,Morteza Jamal___
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Re: [Wien] Error in IRelast

[Laurence Marks]

I think some improvements are needed to IRelast from one of the developers:

a) Change and provide Peter with a better installation script. It seems
that there are numerous problems with this.

b) Go through the code/scripts and provide detailed user error & warnings.
These are not for the expert, rather they should be for a very novice who
understands little to no coding or Linux.

I know b) is a pain, but it is needed. I think IRelast must be close to the
top for user problems on the list!

As one example of good practice, the code could check for the existence of
an executable C_setupc1112 using, for instance, "which C_setupc1112" --
then give a readable error. (There is already a lot of this in the main
scripts.)

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 3, 2022, 7:33 AM Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Users,
> I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a
> material of space-group 225, i am facing following error:
>
> setup information for (c11+2c12) elastic constant calculation:
>
> C_setupc1112: command not found
>
> chmod: cannot access 'CUBIC.job': no such file or directory
>
> Kindly help in resolving the issue.
> Thank you!
>
> Best Regards!
> ___
> 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
>
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Re: [Wien] Error in IRelast

[Gavin Abo]

Check the directory where your WIEN2k installation is. C_setupc1112 
should be a non-empty file there.  On my system for example, I find 
C_steupc1112 under my WIEN2k folder:


username@computername:~$ ls -l $WIENROOT/C_setupc1112
-rwxrwxr-x 1 username username 54120 Jul  5 07:09 
/home/username/WIEN2k/C_setupc1112


If the file is missing, you may have to recompile it.  Run siteconfig 
and look under "Compile time errors (if any) were:" to see if there are 
any failure messages.  If there were no failures, there will be no 
messages under it:


username@computername:~$ cd $WIENROOT
username@computername:~/WIEN2k$ ./siteconfig
...
  Selection: R
...
 Selection: S
   Which program to recompile? IRelast

SRC_IRelast ...
gfortran -o ../C_setupc1112 C_setupc1112.o getcalljobC.o makestructC.o 
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread

...
gfortran -o ../stabilityJAC stabilityJAC.o  -ffree-form -O2 
-ftree-vectorize -march=native -ffree-line-length-none 
-ffpe-summary=none -L../SRC_lib -L/home/username/OpenBLAS -lopenblas 
-lpthread

Copying programs

done.

Compile time errors (if any) were:


Check file   compile.msg   in the corresponding SRC_* directory for the
compilation log and more info on any compilation problem.

 Press RETURN to continue
...
  Selection: Q

Kind Regards,

Gavin

WIEN2k user

On 9/3/2022 6:33 AM, Peeyush Kumar Kamlesh wrote:

Dear Users,
I am using WIEN2k 21.1. While running set_elast_lapw in IRelast of a 
material of space-group 225, i am facing following error:


setup information for (c11+2c12) elastic constant calculation:

C_setupc1112: command not found

chmod: cannot access 'CUBIC.job': no such file or directory

Kindly help in resolving the issue.
Thank you!

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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

Thank you very much sir.Now its working fine.


with regards,

Narayanan Namboodiri P
Research scholar







Quoting Gavin Abo :

On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the  
.in1 file format of the second line should be:


7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )

However, your MgO.in1 has:

 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

The value for MAX L IN WF must be an integer (e.g., 10), but the  
error is happening because you put a float (e.g. 8.0).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Kind Regards,

Gavin
WIEN2k user


On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote:


i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1  
file.  You would need to share your MgO.in1 file, if you need  
further assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached  
the error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error



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Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

I believe I have experienced that in the past, where it seemed quite 
normal in some rare cases that sometimes sgroup would have to be ran 
more than once to shuffle the atomic positions and/or lattice parameters 
around until sgroup locked in on the equivalent arrangement that it likes.



However, you shouldn't ignore the Mult and ityp issues report by "x nn" 
that exist with the MoS2-Ti-2.struct that you attached. Usually, it is 
better to address those first before proceeding with "x sgroup".



Such advice you should find to not be new if you search the mailing list 
archive.  For example:



https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09897.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21879.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05509.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10540.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07769.html

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20320.html


username@computername:~/wiendata/MoS2-Ti-2$ ls -l
total 8
-rw-r--r-- 1 username username 7754 Jul  5 10:17 MoS2-Ti-2.struct
username@computername:~/wiendata/MoS2-Ti-2$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
 WARNING: Mult not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file
 WARNING: ityp not equal. PLEASE CHECK outputnn-file

  NN created a new MoS2-Ti-2.struct_nn file
STOP NN created a new CASE.STRUCT_NN FILE
0.274u 0.004s 0:00.95 28.4%    0+0k 0+600io 0pf+0w


Kind Regards,

Gavin

WIEN2k user


On 7/5/2022 4:14 PM, delamora wrote:

Thank you,
But there is something strange;

If

MoS2-Ti.struct

is the doped supercell but without having run "x struct", then if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it does not work

But if I do;

x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
x sgroup
cp MoS2-Ti.struct_sgroup MoS2-Ti.struct
init -b

it works

Pablo

The attached struct is the doped struct without having run "x struct"___
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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

sgroup always gives a correct cell. It might not be the one you think, but
there is never anything wrong with it.

On Tue, Jul 5, 2022 at 1:16 PM delamora  wrote:

> Lawrence Marks,
> With "sgroup" the impurity was at the corner "0,0,0"
> With your instructions;
> --
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
> -
> the impurity went into the cell "1/3, 2/3, 0.2" and the initiation was ok
> Thank you
>
> This is the first time that "sgroup" does not give a correct struct file
>
> Pablo
>
> --
>
> Go to the directory, do
> "mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
> MoS2-Ti.struct"
>
> Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT
> TO ACCEPT THE CHANGE SAY "Y" (yes).
>
> ___
> 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
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

Go to the directory, do
"mkdir Bad ; cp * Bad ; mv MoS2-Ti-3.struct t ; rm MoS2* ; mv t
MoS2-Ti.struct"

Now go through the initialization AND EVERY TIME IT ASKS YOU IF YOU WANT TO
ACCEPT THE CHANGE SAY "Y" (yes).

On Tue, Jul 5, 2022 at 12:53 PM delamora  wrote:

> Gavin Abo and Lawrence Marks,
> Thanks for your answers, but I still get the same problem
>
> I make the supercell, add an impurity (Ti) calculate Rmt
> then I try two possibilities
> a) I run "sgroup" and get the new struct file
> b) I run "nn" get the new file and then "sgroup" and get the new file
>
> in both cases I get a problem;
> --
>
> >   inputfiles for lapw1c/2c prepared, no inversion present   (12:49:05)
>  next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  
> Unknownlibc-2.24.so   152A64B03431  __libc_start_main Unknown  
> Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
>  \n stop error \n
>
> --
> Here include the struct file of the a) option
>
> Pablo
> ___
> 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
>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] Error in MoS2 doped with Ti

[delamora]

Gavin Abo and Lawrence Marks,
Thanks for your answers, but I still get the same problem

I make the supercell, add an impurity (Ti) calculate Rmt
then I try two possibilities
a) I run "sgroup" and get the new struct file
b) I run "nn" get the new file and then "sgroup" and get the new file

in both cases I get a problem;
--

>   inputfiles for lapw1c/2c prepared, no inversion present (12:49:05)
 next is kgen
forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image  PCRoutineLineSource
kgen   0045C74B  Unknown   Unknown  Unknown
kgen   00425E78  Unknown   Unknown  Unknown
kgen   004047B5  MAIN__195  main.f
kgen   004041B2  Unknown   Unknown  Unknown
libc-2.24.so   152A64B03431  __libc_start_main Unknown  Unknown
kgen   004040AA  Unknown   Unknown  Unknown
 \n stop error \n


--
Here include the struct file of the a) option

Pablo


MoS2-Ti-3sgroup.struct
Description: MoS2-Ti-3sgroup.struct
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Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

On page 138 of the WIEN2k 21.1 usersguide [1], you can see that the .in1 
file format of the second line should be:


7.500 10 4 ELPA pxq BL 64 (R-mt*K-max; MAX l, max l for hns )

However, your MgO.in1 has:

 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)

The value for MAX L IN WF must be an integer (e.g., 10), but the error 
is happening because you put a float (e.g. 8.0).


[1] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Kind Regards,

Gavin
WIEN2k user


On 7/5/2022 10:21 AM, 413119...@nitt.edu wrote:


i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1 file.  
You would need to share your MgO.in1 file, if you need further 
assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the 
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error___
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Re: [Wien] Error while calculating elastic constant using IRelast

[413119008]

i have attached the file with the mail.Please find the attachment

with regards

Narayanan

Quoting Gavin Abo :

There appears to a problem with the contents of your MgO.in1 file.   
You would need to share your MgO.in1 file, if you need further  
assistance with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the  
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error

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WFFIL  EF= 0.5   (WFFIL, WFPRI, ENFIL, SUPWF)
 8 8.0   4   ELPA pxq BL 64 (R-MT*K-MAX,MAX L IN WF,V-NMT,LIB)
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -5.57 0.0001 STOP 1
 10.30 0. CONT 1
 1   -3.12 0.0001 STOP 1
  0.303  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 00.30 0. CONT 1
 0   -1.55 0.0010 CONT 1
 10.30 0. CONT 1
K-VECTORS FROM UNIT:4   -9.0   1.518   emin / de (emax=Ef+de) / nband
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Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

There appears to a problem with the contents of your MgO.in1 file.  You 
would need to share your MgO.in1 file, if you need further assistance 
with that.


Kind Regards,

Gavin
WIEN2k user

On 7/5/2022 9:01 AM, 413119...@nitt.edu wrote:

Thank you very much sir for your help.Now that error is resolved.
But again in SCF calculation i am getting error.I have attached the 
error below


STOP KGEN ENDS
 next is dstart

  dstart  -p    (20:17:43) running dstart in single mode

STOP DSTART ENDS
2.220u 0.313s 0:00.57 443.8%    0+0k 0+768io 0pf+0w
-> new MgO.in0 generated
  init_lapw finished ok
running dstart in single mode
STOP DSTART ENDS
2.230u 0.303s 0:00.57 443.8%    0+0k 0+696io 0pf+0w
0.047u 0.003s 0:00.05 80.0%    0+0k 0+680io 0pf+0w
clmextrapol_lapw has generated a new MgO.clmsum
STOP  LAPW0 END
At line 393 of file inilpw.f (unit = 5, file = 'MgO.in1')
Fortran runtime error: Bad integer for item 2 in list input

Error termination. Backtrace:
#0  0x14596cea132a
#1  0x14596cea1ed5
#2  0x14596cea269d
#3  0x14596d00eba4
#4  0x14596d011e9a
#5  0x14596d013379
#6  0x562e1cb22db5
#7  0x562e1cb26396
#8  0x562e1cafbd3e
#9  0x14596c2cac86
#10  0x562e1cafbd69
#11  0x
grep: lapw2*.error: No such file or directory


  stop error

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Re: [Wien] Error in MoS2 doped with Ti

[Laurence Marks]

A comment, which has been mentioned many times in the list. Unless you are
an expert you should accept what nn, sgroup and symmetry suggest. Ignoring
them will often lead to errors or crashes.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Mon, Jul 4, 2022, 6:33 PM Gavin Abo  wrote:

> You might try the attached MoS2-Ti.struct which was generated by sgroup.
> Though, you will probably want to double-check it for example in XCrySDen
> or VESTA to ensure that it still looks right.
>
>
> The previous MoS2-Ti.struct that you sent stops with an error "STOP 2
> missing" in "x symmetry" for me.  However, if I take struct file that was
> produced by sgroup, the initialization seems to finish fine.  The exact
> commands and output in a bash terminal are below (note: some of the output
> that didn't seem relevant I cut out so that it could be posted the mailing
> list):
>
>
> username@computername:~/wiendata/MoS2-Ti$ ls -l
> total 12
> -rw-r--r-- 1 username username 8825 Jul  4 11:14 MoS2-Ti.struct
> username@computername:~/wiendata/MoS2-Ti$ x nn
>  specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
> (about 1.d-5, 20)]
> 2
> ...
> ATOM 22  Ti1ATOM  9  S 2
>  RMT( 22)=2.07000 AND RMT(  9)=1.78000
>  SUMS TO 3.85000  LT.  NN-DIST= 3.87254
> STOP NN ENDS
> 0.288u 0.016s 0:01.48 19.5%0+0k 0+720io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ x sgroup
> 0.005u 0.000s 0:00.00 0.0%0+0k 0+24io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> STOP 2 missing
> 0.021u 0.010s 0:00.03 100.0%0+0k 0+104io 0pf+0w'
> username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup
> MoS2-Ti.struct
> username@computername:~/wiendata/MoS2-Ti$ x symmetry
>  SPACE GROUP DOES NOT CONTAIN INVERSION
> 0.042u 0.007s 0:00.05 80.0%0+0k 0+128io 0pf+0w
> username@computername:~/wiendata/MoS2-Ti$ init_lapw -b
> ...
>   init_lapw finished ok
>
>
> Kind Regards,
>
> Gavin
>
> WIEN2k user
>
>
> On 7/4/2022 4:41 PM, delamora wrote:
>
> Dear Gavin,
> Thank you for your reply, but I still get the same problem;
> In the last struct file I did the supercell and added the Ti atom, but
> afterwards I did not calculated the Rmt.
> Now in this struct I that I include here I did it and I get
> Rmt Mo; 2.41, S; 1.78, Ti; 2.07
>
> Then with "init" I get this message
> 
> next is kgen
> >   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 20,
> file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
>
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  Unknown
> libc-2.24.so   1500989F3431  __libc_start_main Unknown
>  Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
> 0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
>  \n stop error \n
> 
> or with the WIEN2k interface I still get a problem;
> 
>
> >   inputfiles for lapw1c/2c prepared, no inversion present   (17:35:21)
>  next is kgen
> forrtl: severe (24): end-of-file during read, unit 20, file 
> /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
> Image  PCRoutineLineSource
> kgen   0045C74B  Unknown   Unknown  Unknown
> kgen   00425E78  Unknown   Unknown  Unknown
> kgen   004047B5  MAIN__195  main.f
> kgen   004041B2  Unknown   Unknown  
> Unknownlibc-2.24.so   14A887F27431  __libc_start_main Unknown  
> Unknown
> kgen   004040AA  Unknown   Unknown  Unknown
>  \n stop error \n
>
> --
>
> I am using versions 19.1 and 21.1 with fedora
>
> Cheers
>
> Pablo
>
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Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

You might try the attached MoS2-Ti.struct which was generated by 
sgroup.  Though, you will probably want to double-check it for example 
in XCrySDen or VESTA to ensure that it still looks right.



The previous MoS2-Ti.struct that you sent stops with an error "STOP 2 
missing" in "x symmetry" for me. However, if I take struct file that was 
produced by sgroup, the initialization seems to finish fine.  The exact 
commands and output in a bash terminal are below (note: some of the 
output that didn't seem relevant I cut out so that it could be posted 
the mailing list):



username@computername:~/wiendata/MoS2-Ti$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul  4 11:14 MoS2-Ti.struct
username@computername:~/wiendata/MoS2-Ti$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
    ATOM 22  Ti1    ATOM  9  S 2
 RMT( 22)=2.07000 AND RMT(  9)=1.78000
 SUMS TO 3.85000  LT.  NN-DIST= 3.87254
STOP NN ENDS
0.288u 0.016s 0:01.48 19.5%    0+0k 0+720io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x sgroup
0.005u 0.000s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
STOP 2 missing
0.021u 0.010s 0:00.03 100.0%    0+0k 0+104io 0pf+0w'
username@computername:~/wiendata/MoS2-Ti$ cp MoS2-Ti.struct_sgroup 
MoS2-Ti.struct

username@computername:~/wiendata/MoS2-Ti$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
0.042u 0.007s 0:00.05 80.0%    0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti$ init_lapw -b
...
  init_lapw finished ok


Kind Regards,

Gavin

WIEN2k user


On 7/4/2022 4:41 PM, delamora wrote:

Dear Gavin,
Thank you for your reply, but I still get the same problem;
In the last struct file I did the supercell and added the Ti atom, but 
afterwards I did not calculated the Rmt.

Now in this struct I that I include here I did it and I get
Rmt Mo; 2.41, S; 1.78, Ti; 2.07

Then with "init" I get this message

next is kgen
>   kgen (17:33:38) forrtl: severe (24): end-of-file during read, unit 
20, file /home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct

Image              PC                Routine  Line        Source
kgen               0045C74B  Unknown Unknown  Unknown
kgen               00425E78  Unknown Unknown  Unknown
kgen               004047B5  MAIN__    195  main.f
kgen               004041B2  Unknown Unknown  Unknown
libc-2.24.so       1500989F3431  __libc_start_main Unknown  Unknown
kgen               004040AA  Unknown Unknown  Unknown
0.001u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/Programas/WIEN2k-19.1/kgen kgen.def   failed
 \n stop error \n

or with the WIEN2k interface I still get a problem;

>   inputfiles for lapw1c/2c prepared, no inversion present	(17:35:21)  
  next is kgen

forrtl: severe (24): end-of-file during read, unit 20, file 
/home/pablo/WIEN2k/MoS2-Ti/MoS2-Ti.struct
Image              PC                Routine            Line        Source
kgen               0045C74B  Unknown               Unknown  Unknown
kgen               00425E78  Unknown               Unknown  Unknown
kgen               004047B5  MAIN__                    195  main.f
kgen               004041B2  Unknown               Unknown  Unknown
libc-2.24.so       14A887F27431  __libc_start_main     Unknown  Unknown
kgen               004040AA  Unknown               Unknown  Unknown
  \n stop error \n
--

I am using versions 19.1 and 21.1 with fedora

Cheers

PabloTitle  
H   LATTICE,NONEQUIV.ATOMS: 22 156 P3m1
MODE OF CALC=RELA unit=ang 
 17.959965 17.959965 23.285215 90.00 90.00120.00   
ATOM  -1: X=0. Y=0.7778 Z=0.5000
  MULT= 3  ISPLIT= 8
  -1: X=0. Y=0. Z=0.5000
  -1: X=0.2223 Y=0.4445 Z=0.5000
Mo1NPT=  781  R0=0.1000 RMT= 2.31Z: 42.0   
LOCAL ROT MATRIX:0.000 1.000 0.000
 0.000 0.000 1.000
 1.000 0.000 0.000
ATOM  -2: X=0. Y=0.6667 Z=0.
  MULT= 6  ISPLIT= 8
  -2: X=0. Y=0. Z=0.
  -2: X=0.6667 Y=0. Z=0.
  -2: X=0. Y=0. Z=0.
  -2: X=0.6667 Y=0.6667 Z=0.
  -2: X=0. Y=0. Z=0.
Mo2NPT=  781  R0=0.1000 RMT= 2.31Z: 42.0   
LOCAL ROT MATRIX:1.000 0.000 0.000
 0.000 1.000 0.000
 0.000 0.000 1.000
ATOM  -3: X=0. Y=0. 

Re: [Wien] Error in MoS2 doped with Ti

[Gavin Abo]

I suggest you address the errors from "x nn" first such as that for 
"RMT( 22)=2.0 AND RMT( 20)=2.1". Using setrmt and accepting the 
MoS2-Ti-3.struct_setrmt might fix that.  Then, you might want to accept 
the file from sgroup (e.g., cp MoS2-Ti-3.struct_sgroup 
MoS2-Ti-3.struct).  When I did that as shown below, it seemed to avoid 
that error you reported from kgen:



username@computername:~/wiendata/MoS2-Ti-3$ cat $WIENROOT/WIEN2k_VERSION
WIEN2k_21.1 (Release 14/4/2021)

Note: WIEN2k 21.1 in use has been patched with 
Makefile.orig-lapw2.patch, Makefile.orig.patch, 
analyse_phonon_lapw.patch, calLa_Pre_elast.patch, nn.patch, qdmft.patch, 
qtlpara_lapw.patch, and x_lapw.patch from 
https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1


username@computername:~/wiendata/MoS2-Ti-3$ ls -l
total 12
-rw-r--r-- 1 username username 8825 Jul  4 08:05 MoS2-Ti-3.struct
username@computername:~/wiendata/MoS2-Ti-3$ x nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

2
...
   ERROR !!!
 RMT( 22)=2.0 AND RMT( 20)=2.1
 SUMS TO 4.1 GT NNN-DIST= 4.07491
STOP NN ENDS
0.287u 0.019s 0:01.48 19.5%    0+0k 0+728io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ setrmt MoS2-Ti-3 -r 0
...
file    MoS2-Ti-3.struct_setrmt   generated
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_setrmt 
MoS2-Ti-3.struct

username@computername:~/wiendata/MoS2-Ti-3$ x sgroup
0.006u 0.000s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ cp MoS2-Ti-3.struct_sgroup 
MoS2-Ti-3.struct

username@computername:~/wiendata/MoS2-Ti-3$ x symmetry
 SPACE GROUP DOES NOT CONTAIN INVERSION
0.032u 0.004s 0:00.03 100.0%    0+0k 0+128io 0pf+0w
username@computername:~/wiendata/MoS2-Ti-3$ init_lapw -b
 next is setrmt
 next is nn
 specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about 1.d-5, 20)]

 ...
    ATOM 22  Ti1    ATOM  9  S 2
 RMT( 22)=2.07000 AND RMT(  9)=1.78000
 SUMS TO 3.85000  LT.  NN-DIST= 3.87254
STOP NN ENDS
0.252u 0.012s 0:00.26 100.0%    0+0k 0+720io 0pf+0w
 next is sgroup
>   sgroup    (14:38:11) 0.000u 0.006s 0:00.00 0.0%    0+0k 0+24io 0pf+0w
...
Number and name of space group: 156 (P 3 m 1)
 next is symmetry
>   symmetry    (14:38:12)  SPACE GROUP DOES NOT CONTAIN INVERSION
0.033u 0.007s 0:00.04 75.0%    0+0k 0+128io 0pf+0w
 next is lstart
 22 Atoms found:  with labels Mo1  Mo2  Mo3  Mo4  Mo5  Mo6  Mo7  S 1  S 
2  S 3  S 4  S 5  S 6  S 7  S 8  S 9  S 10 S 11 S 12 S 13 S 14 Ti1

generate atomic configuration for atom 1 : Mo1
...
generate atomic configuration for atom 22 : Ti1
  SELECT XCPOT:
  recommended: PBE    [(13) GGA of Perdew-Burke-Ernzerhof 96]
   LDA    [( 5)]
   WC [(11)  GGA of Wu-Cohen 2006]
   PBESOL [(19) GGA of Perdew etal. 2008]
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to 
select core state

STOP LSTART ENDS
 atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 2 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 3 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
 atom 7 has a large sphere , consider setting HDLOs and/or larger LVNS
>   inputfiles prepared    (14:38:20)
 inputfiles prepared
 inversion is NOT present
>   inputfiles for lapw1c/2c prepared, no inversion present (14:38:20)
 next is kgen
   6  symmetry operations without inversion
 inversion added (non-spinpolarized non-so calculation)
  NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
 length of reciprocal lattice vectors:   0.404   0.404   0.270 11.440  
11.440   7.641

  94  k-points generated, ndiv=  11 11   7
STOP KGEN ENDS
 next is dstart
>   dstart -c -p > & .mist    (14:38:21) running dstart in single mode
STOP DSTART ENDS
46.329u 0.129s 0:46.46 99.9%    0+0k 0+23584io 0pf+0w

-> new MoS2-Ti-3.in0 generated
  init_lapw finished ok


Kind Regards,

Gavin

WIEN2k user


On 7/4/2022 1:21 PM, delamora wrote:

Dear Wien community,
I am trying to dope MoS2 which is
---
SG 194
a,b,c = 3.168, 3.168, 12.322
90, 90, 120
Mo: 1/3, 2/3, 1/4
S: 1/3, 2/3, 0.625
---
I make a 3x3x1 supercell and add a Ti atom at 8/9, 1/9, 0.95
With "sgroup" the SG=156 P3m1 (file attached)
and when I initiate the initiation stops with;
-
  atom 4 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 5 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 6 has a large sphere , consider setting HDLOs and/or larger LVNS
  atom 7 has a large 

Re: [Wien] Error while calculating elastic constant using IRelast

[Gavin Abo]

That may be due to a gfortran compiler incompatibility with the code.  
There is an experimental patch named "calLa_Pre_elast.patch" that you 
could give a try.  It is at:


https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1

Kind Regards,

Gavin
WIEN2k user

On 7/4/2022 7:46 AM, 413119...@nitt.edu wrote:


Respected sir,

  I am using WIEN@K.21.1 in my work station with 
ubuntu OS.I was trying to do the Elastic constant calculation using 
IRelast,but i was getting folllowing error.


I run 'set_elast_lapw'
then give no.of pressure
then value of pressure
After that i am getting as mentioned below


Read data from line 8 
At line 83 of file calLa_Pre_elast.f (unit = 10, file = 'MgO.outputeos')
Fortran runtime error: Constant string in input format
(' V0,B(GPa),BP,E0',3f15.4,f18.6)
    ^

Error termination. Backtrace:
#0  0x154aa00e932a
#1  0x154aa00e9ed5
#2  0x154aa00ea69d
#3  0x154aa0253cb1
#4  0x154aa0262101
#5  0x154aa026372c
#6  0x154aa02642d2
#7  0x55d47934d7ef
#8  0x55d47934cd7e
#9  0x154a9f960c86
#10  0x55d47934cdb9
#11  0x
cp: cannot stat 'init.struct': No such file or directory


   (C)by Morteza Jamal
 (2014)
   *  * *  **
 *    *   *    *
 *    * *  **
 *    * *  *
   *  *   *    **


###
#  set_elast_lapw

###
# C_set_elast_lapw prepares   #
#    Directories  and job files.  #
# C(2017) by Morteza Jamal    #
#  it creates   c11+2c12, #
#   c11-c12, and c44 directories  #
#   and CUBIC.job file    #
# in them #
#  which must be executed #
#  and can be analyzed by #
# C_ana_elast_lapw    #
###
cp: -r not specified; omitting directory '../../MgO/.'
cp: -r not specified; omitting directory '../../MgO/..'

So i kindly request to help me to correct this error.

with regards
Narayanan Namboodiri P

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Re: [Wien] Error while calculating elastic constant using IRelast

[Hamza Bouafia]

you can simply copy all the files of  SRC_IRelast/script-elastic/*  to
$WIENROOT.

Le dim. 5 juin 2022 à 00:57, Lyudmila Dobysheva via Wien <
wien@zeus.theochem.tuwien.ac.at> a écrit :

> 02.06.2022 20:21, 413119...@nitt.edu wrote:
> > When i tried to calculte elastic constant using IRelast i was
> > getting error as mentioned below.I dont know why the path of WIEN@k
> > library is shown while executing calljob_lapw.so i kindly request you to
> > look into this and help me to solve this error.
> ...
> >   next is setrmt
> >   specify nn-bondlength factor: (usually=2) [and optionally dlimit,
> ...
> > /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command
> > not found.
>
> I did not work with this IRelast, so can only write general words that
> there should be the settings in the package.
> As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking
> it to /WIEN2k_19.2/x will help.
>
> 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)
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Re: [Wien] Error while calculating elastic constant using IRelast

[Lyudmila Dobysheva via Wien]

02.06.2022 20:21, 413119...@nitt.edu wrote:
When i tried to calculte elastic constant using IRelast i was 
getting error as mentioned below.I dont know why the path of WIEN@k 
library is shown while executing calljob_lapw.so i kindly request you to 
look into this and help me to solve this error.

...

  next is setrmt
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 

...
/home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command 
not found.


I did not work with this IRelast, so can only write general words that 
there should be the settings in the package.
As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking 
it to /WIEN2k_19.2/x will help.


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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