Re: [Wien] uplapw1.def failed

[Gavin Abo]

Dr. Chakrabarti,

Looking at your "LCrT_GGA_opt_CrAFM_vol1.00.struct" in a text 
editor, I see you have a P lattice:


P   LATTICE,NONEQUIV.ATOMS: 56

Which if the P lattice structure is not reduced by sgroup, it is 
probably computational demanding.


In your email below, I see:

lapw1  -up     -c (02:23:17) Killed

In the post at [1], you should see I encountered as similar error before:

nlvdw (17:47:33) Killed

As you should see at [2], it turned out it my case that when I checked 
my /var/log that my calculation was killed by my operating system as my 
computer hardware did not have enough memory to perform that calculation.


So in addition to what Prof. Marks previously stated, that could be 
another possible cause of your error.


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19701.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19703.html


Kind Regards,

Gavin

On 10/14/2021 1:14 AM, Laurence Marks wrote:

You have asked enough questions on this list, so you should know:

a) Nobody can do more than make a wild guess without specific 
information from the error & output files.
b) Ignoring the symmetry of Imma that Wien2k finds, and using instead 
P1 can be expected to lead to problems.

c) Bad models lead to failure.

--
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 Wed, Oct 13, 2021, 11:11 PM shamik chakrabarti 
 wrote:


Dear Wien2k users,

                       I have started to run volume optimization
(a:b:c-constant) of a spinel compound (structure attached).
However, at the second cycle an error appeared as below;

*ERROR status in LCrT_GGA_opt_CrAFM_vol1.00
>   stop error

STOP  LAPW0 END
hup: Command not found*

 as can be seen from STDOUT

dayfile is showing the error as,

*cycle 2 (Thu Oct 14 02:21:55 IST 2021) (998/998 to go)*
*
>   lapw0   (02:21:56) 185.3u 0.7s 1:21.24 229.1% 0+0k
3888+212272io 11pf+0w
>   lapw1  -up     -c (02:23:17) Killed
6805.4u 1119.5s 47:18.62 279.1% 0+0k 3304+1071168io 13pf+0w
error: command   /usr/local/Wien2k/lapw1c uplapw1.def failed
*
*>   stop error--*
*
*
Thanks in advance.

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

Re: [Wien] uplapw1.def failed

[Laurence Marks]

You have asked enough questions on this list, so you should know:

a) Nobody can do more than make a wild guess without specific information
from the error & output files.
b) Ignoring the symmetry of Imma that Wien2k finds, and using instead P1
can be expected to lead to problems.
c) Bad models lead to failure.

--
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 Wed, Oct 13, 2021, 11:11 PM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>I have started to run volume optimization
> (a:b:c-constant) of a spinel compound (structure attached). However, at the
> second cycle an error appeared as below;
>
>
>
>
>
> *ERROR status in LCrT_GGA_opt_CrAFM_vol1.00>   stop errorSTOP  LAPW0
> ENDhup: Command not found*
>
>  as can be seen from STDOUT
>
> dayfile is showing the error as,
>
> *cycle 2 (Thu Oct 14 02:21:55 IST 2021) (998/998 to go)*
>
>
>
>
>
> *>   lapw0   (02:21:56) 185.3u 0.7s 1:21.24 229.1% 0+0k 3888+212272io
> 11pf+0w>   lapw1  -up -c (02:23:17) Killed6805.4u 1119.5s 47:18.62
> 279.1% 0+0k 3304+1071168io 13pf+0werror: command   /usr/local/Wien2k/lapw1c
> uplapw1.def   failed*
> *>   stop error--*
>
> Thanks in advance.
>
> 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
>
> https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!CnDz_XuGyzQiRRP0shx5Uc-O6H1hhOtZ9Jge--y8EJuq04V8RwS7DVgJzWQ0DvkJPTqOVw$
> SEARCH the MAILING-LIST at:
> https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!CnDz_XuGyzQiRRP0shx5Uc-O6H1hhOtZ9Jge--y8EJuq04V8RwS7DVgJzWQ0DvmSL1K22Q$
>
___
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

[Wien] uplapw1.def failed

[shamik chakrabarti]

Dear Wien2k users,

   I have started to run volume optimization
(a:b:c-constant) of a spinel compound (structure attached). However, at the
second cycle an error appeared as below;





*ERROR status in LCrT_GGA_opt_CrAFM_vol1.00>   stop errorSTOP  LAPW0
ENDhup: Command not found*

 as can be seen from STDOUT

dayfile is showing the error as,

*cycle 2 (Thu Oct 14 02:21:55 IST 2021) (998/998 to go)*





*>   lapw0   (02:21:56) 185.3u 0.7s 1:21.24 229.1% 0+0k 3888+212272io
11pf+0w>   lapw1  -up -c (02:23:17) Killed6805.4u 1119.5s 47:18.62
279.1% 0+0k 3304+1071168io 13pf+0werror: command   /usr/local/Wien2k/lapw1c
uplapw1.def   failed*
*>   stop error--*

Thanks in advance.

with regards,


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


LCrT_GGA_opt_CrAFM_vol1.00.struct
Description: Binary data
___
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