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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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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Re: [Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

[Xudong Huai]

Thank you so much!

Best,
Xudong
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Re: [Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

[fabien . tran]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03239.html

On 06.09.2022 18:06, Xudong Huai wrote:

Dear WIEN2k users,

 I am running a PBE+SP+SOC calculation on MnSi.

 The OS is Rocky Linux 8.6. WIEN2k was compiled with
intel-oneapi-compilers 2022.1.0, the MPI version is intel-oneapi-mpi
2021.6.0, the math libraries are intel-oneapi-mkl 2022.1.0, fftw is
3.3.10.
I want to get the spin-polarized band structures.

There is no error or abnormal running of the calculation, but the
result shows identical band structures for spin-up and spin-down
(while the density of states plots are different).

Is this a common problem? And how should we fix it?

 Looking forward to your reply in this regard.

Xudong Huai
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[Wien] Getting Identical Band Structure for Spin Up and Down When Turn On SOC

[Xudong Huai]

Dear WIEN2k users,

I am running a PBE+SP+SOC calculation on MnSi.
The OS is Rocky Linux 8.6. WIEN2k was compiled with intel-oneapi-compilers
2022.1.0, the MPI version is intel-oneapi-mpi 2021.6.0, the math libraries
are intel-oneapi-mkl 2022.1.0, fftw is 3.3.10.
I want to get the spin-polarized band structures.
There is no error or abnormal running of the calculation, but the result
shows identical band structures for spin-up and spin-down (while the
density of states plots are different).
Is this a common problem? And how should we fix it?

Looking forward to your reply in this regard.
Xudong Huai
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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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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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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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[Wien] Error while running IRelast - calljob_lapw

[AJAY SINGH VERMA]

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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