Re: [Wien] Error in LAPW2

[Gavin Abo]

Maybe the following list of references and words taken from them can help:

http://susi.theochem.tuwien.ac.at/reg_user/mailing_list/

- What command(s) was used for the calculation (e.g., init_lapw, 
run_lapw ..., runsp_lapw [-p] [-so] [-hf] ..., save_lapw)?


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21340.html

- What version of Wien2k are you using?

- What RKMAX, k-points?

- What functional?

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21418.html

- Bad model

http://susi.theochem.tuwien.ac.at/reg_user/faq/rmt.html

- Proper settings of RMTs can be VERY IMPORTANT

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21333.html

- Have you searched the list for how to handle ghost bands? 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19718.html


https://www.researchgate.net/publication/296634342_Density_functional_theory_study_of_Li_binding_to_graphene

- As a possible estimate, the minimum bond length for Li-C in graphene 
at above link in Table 2 is 1.86 Angstroms.


https://doi.org/10.1063/5.0032813

- Experimental graphene value has C-C bond length of 1.42 Angstroms.

Using G_221_12_1Li_E.struct at [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21420.html 
], the "G_221_12_1Li_E.outputnn" created by the "x nn" step looks like 
it has Li-C 1.39 Angstroms and C-C 1.39 Angstroms.


 ATOM:  6  EQUIV.  1 C 6 AT   0.0   0.5   0.75000
 RMT(  6)=1.31000 AND RMT(  9)=1.31000
 SUMS TO 2.62000  LT.  NN-DIST= 2.62994
 ATOM:  9 C 9   AT  0.1667 0.  0.7500 IS  2.62994 A.U. 1.39170 ANG
 ATOM: 17 Li17  AT  0. 0.6667  0.7500 IS  2.62994 A.U. 1.39170 
ANG  60.00
 ATOM: 11  C 11  AT -0.  0.  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00 180.00
 ATOM: 13  C 13  AT  0.1667  0.8333  0.7500 IS  2.62994 A.U. 
1.39170 ANG 120.00  60.00 120.00
 ATOM:  4  C 4   AT -0.5000  0.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  8  C 8   AT -0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  2  C 2   AT  0.  0.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  8  C 8   AT  0.5000  0.5000  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  2  C 2   AT  0.  1.  0.7500 IS  4.55519 A.U. 
2.41050 ANG
 ATOM:  4  C 4   AT  0.5000  1.  0.7500 IS  4.55519 A.U. 
2.41050 ANG

Atom   6 equiv  1 C 6    Bond-Valence Sum 5.18    5.40

Kind Regards,

Gavin

On 10/9/2021 12:42 AM, Laurence Marks wrote:

Do you remember my recent comments about bad models?

What are standard values for Li-C bond length, and what are yours?

--
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, Oct 9, 2021, 12:45 AM shamik chakrabarti 
 wrote:


Dear Wien2k users,

                      I have started to simulate the total energy
of a structure (file attached) & obtain an error at the 2nd cycle
as below;

Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?

Any response is eagerly awaited.

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 LAPW2

[Laurence Marks]

Do you remember my recent comments about bad models?

What are standard values for Li-C bond length, and what are yours?

--
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, Oct 9, 2021, 12:45 AM shamik chakrabarti 
wrote:

> Dear Wien2k users,
>
>   I have started to simulate the total energy of a
> structure (file attached) & obtain an error at the 2nd cycle as below;
>
> Error in LAPW2
>  'LAPW2' - semicore band-ranges too large, ghostbands ?
>
> Any response is eagerly awaited.
>
> with regards
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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[Wien] Error in LAPW2

[shamik chakrabarti]

Dear Wien2k users,

  I have started to simulate the total energy of a
structure (file attached) & obtain an error at the 2nd cycle as below;

Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?

Any response is eagerly awaited.

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


G_221_12_1Li_E.struct
Description: Binary data
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Re: [Wien] Error In lapw2 while doing AFM calculation

[Lyudmila Dobysheva]

29.08.2021 19:51, 413119...@nitt.edu wrote:
> I am workimg on a system and while running afm calculation i got an 
error in lapw2 .

> STOP L2main - QTL-B Error.
> This is the error shown in STDOUT file
>
> 'LAPW2' - can't open unit: 18
>   'LAPW2' -filename: NaYbO1.vsp
>   'LAPW2' -  status: old  form: formatted

For me looks strange that lapw2 in afm calculation says about NaYbO1.vsp 
file, it is to work with vspup and vspdn files. It looks like the 
command "x lapw2" was put instead of "x lapw2 -up" (?)

QTL-B is another error and I cannot see if the errors are linked.

> This error meaasge is shown in lapw.error
> 'l2main' - QTL-B.GT.15., Ghostbands, check scf files
> This error message in uplapw2.error.

Best wishes
Lyudmila Dobysheva
--
http://ftiudm.ru/content/view/25/103/lang,english/
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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 lapw2 while doing AFM calculation

[Gavin Abo]

The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem 
right.  It probably should be reading .vspup (or .vspdn) based on 
uplapw2.error for a spin polarized calculation.


As described at [1], mixing those can cause issues.  You might try 
moving all files from the NaYbO1 directory except for NaYbO1.struct, 
initialize (init_lapw), and then run the calculation again (runsp_lapw).


If you are still getting the Ghostband error, you would have to look 
into why whether that be due to an issue with the setup struct file or 
something else [2-4].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18853.html
[2] WIEN2k 21.1 userguide page 254 section "12.1 Ghost bands": 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf

[3] http://www.wien2k.at/reg_user/faq/qtlb.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html


On 8/29/2021 9:51 AM, 413119...@nitt.edu wrote:


Respected Sir,


  I am using Wien2k19.2 in my workstation .I am 
workimg on a system and while running afm calculation i got an error 
in lapw2 .




STOP L2main - QTL-B Error.
This is the error shown in STDOUT file

'LAPW2' - can't open unit: 18
 'LAPW2' -    filename: NaYbO1.vsp
 'LAPW2' -  status: old  form: formatted
This error meaasge is shown in lapw.error

'l2main' - QTL-B.GT.15., Ghostbands, check scf files
This error message in uplapw2.error.

Can help me to Solve This?
with Regards

Narayanan Namboodiri p
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[Wien] Error In lapw2 while doing AFM calculation

[413119008]

Respected Sir,


  I am using Wien2k19.2 in my workstation .I am  
workimg on a system and while running afm calculation i got an error  
in lapw2 .




STOP L2main - QTL-B Error.
This is the error shown in STDOUT file

'LAPW2' - can't open unit: 18
 'LAPW2' -filename: NaYbO1.vsp
 'LAPW2' -  status: old  form: formatted
This error meaasge is shown in lapw.error

'l2main' - QTL-B.GT.15., Ghostbands, check scf files
This error message in uplapw2.error.

Can help me to Solve This?
with Regards

Narayanan Namboodiri p



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Re: [Wien] Error in LAPW2

[Peter Blaha]

Before you try further with the +10 volume, I'd check if the other 
volumes are ok.


grepline :ene '*scf' 1

gives you the last energy of all scf calculations.
Check the energies of the other volumes.
Do you see a "minimum" ??

If you see a minimum, forget about +10, but instead do 2 or 3 more 
calculations (in steps of 2.5) around the minimum.


If the energies are not smoothly varying, these calculations are also wrong.
--
Post:  wien2k version; compiler version

Am 27.03.2021 um 15:08 schrieb Peter Blaha:

in.tmp is a temporary file in many scripts:

grep in.tmp $WIENROOT/*_lapw

Such a message may happen as follow up if lapw2 fails. But it is not the 
origin of the problem.


Am 27.03.2021 um 11:11 schrieb pboulet:
Is it correct to have a ‘.in.tmp’ file name? Should not this be 
‘case.in .tmp’? If so, the ‘case’ variable is 
ill-defined.

So sed is probably not acting on the proper file.

Best,
Pascal


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 










Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh 
mailto:peeyush.physik@gmail.com>> 
a écrit :


Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 
118, 28344 (2014)), in 140th cycle it is showing following error:


sed: can't read s/\/$//: No such file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory

However force and charge have already been converged. Energy is not 
yet. Please tell me the solution.


Regards
Peeyush Kumar Kamlesh
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--
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in LAPW2

[Peter Blaha]

in.tmp is a temporary file in many scripts:

grep in.tmp $WIENROOT/*_lapw

Such a message may happen as follow up if lapw2 fails. But it is not the 
origin of the problem.


Am 27.03.2021 um 11:11 schrieb pboulet:
Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in 
.tmp’? If so, the ‘case’ variable is ill-defined.

So sed is probably not acting on the proper file.

Best,
Pascal


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 










Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh 
mailto:peeyush.physik@gmail.com>> a 
écrit :


Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 
118, 28344 (2014)), in 140th cycle it is showing following error:


sed: can't read s/\/$//: No such file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory

However force and charge have already been converged. Energy is not 
yet. Please tell me the solution.


Regards
Peeyush Kumar Kamlesh
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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Re: [Wien] Error in LAPW2

[pboulet]

Is it correct to have a ‘.in.tmp’ file name? Should not this be ‘case.in 
.tmp’? If so, the ‘case’ variable is ill-defined.
So sed is probably not acting on the proper file.

Best,
Pascal


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 










> Le 27 mars 2021 à 06:06, Peeyush Kumar Kamlesh  
> a écrit :
> 
> Dear Sir/Ma'am,
> Greetings!
> After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118, 
> 28344 (2014)), in 140th cycle it is showing following error:
> 
> sed: can't read s/\/$//: No such file or directory
> LAPW2 - Error. Check file lapw2.error
> cp: cannot stat '.in.tmp': No such file or directory
> 
> However force and charge have already been converged. Energy is not yet. 
> Please tell me the solution.
> 
> Regards
> Peeyush Kumar Kamlesh
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Re: [Wien] Error in LAPW2

[Laurence Marks]

As the message says, did you check lapw2.error? You should also check other
errors (cat *.error). Find the program that crashed and look at its output,
particularly the end, and the ones before it.

It is hard to know the exact reason based upon what you report.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Sat, Mar 27, 2021, 00:05 Peeyush Kumar Kamlesh <
peeyush.physik@gmail.com> wrote:

> Dear Sir/Ma'am,
> Greetings!
> After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118,
> 28344 (2014)), in 140th cycle it is showing following error:
>
> sed: can't read s/\/$//: No such file or directory
> LAPW2 - Error. Check file lapw2.error
> cp: cannot stat '.in.tmp': No such file or directory
>
> However force and charge have already been converged. Energy is not yet.
> Please tell me the solution.
>
> Regards
> Peeyush Kumar Kamlesh
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[Wien] Error in LAPW2

[Peeyush Kumar Kamlesh]

Dear Sir/Ma'am,
Greetings!
After running 139 complete scf cycles of PBE+mBJ (Jishi et al., JPCA 118,
28344 (2014)), in 140th cycle it is showing following error:

sed: can't read s/\/$//: No such file or directory
LAPW2 - Error. Check file lapw2.error
cp: cannot stat '.in.tmp': No such file or directory

However force and charge have already been converged. Energy is not yet.
Please tell me the solution.

Regards
Peeyush Kumar Kamlesh
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Re: [Wien] Error in LAPW2

[Laurence Marks]

The energy file is produced by lapw1, and does not exust. Hence lapw1 did
not run correctly, you need to inspect the output file (case.output1*) and
error files to see why.

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Mon, Jan 27, 2020, 03:41 Riyajul Islam  wrote:

> Dear Prof. Peter Blaha,
> I am running SCF calculation of a ferrite compound in parallel mode. While 
> lapw1 runs fine but the job terminates with an error in Lapw2 as
>
> **  LAPW2 crashed!
> 0.1u 0.0s 0:00.13 107.6% 0+0k 0+128io 0pf+0w
> error: command   /home/physics/Wien2k_19.1/lapw2para -up uplapw2.def   failed
>
> >   stop error
>
> The *uplapw2.error* file contains this
>
> 'LAPW2' - can't open unit: 30
>  'LAPW2' -filename: Fe3O4.energyup_1
> **  testerror: Error in Parallel LAPW2
>
>
> Kindly suggest me some solution for this issue.
>
>
> With regards
>
> --
> Riyajul Islam
> Ph.D Scholar
> National Institute of Technology Nagaland
> Chumukedima, Dimapur
> Nagaland 797103, India
>
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[Wien] Error in LAPW2

[Riyajul Islam]

Dear Prof. Peter Blaha,
I am running SCF calculation of a ferrite compound in parallel mode.
While lapw1 runs fine but the job terminates with an error in Lapw2 as

**  LAPW2 crashed!
0.1u 0.0s 0:00.13 107.6% 0+0k 0+128io 0pf+0w
error: command   /home/physics/Wien2k_19.1/lapw2para -up uplapw2.def   failed

>   stop error

The *uplapw2.error* file contains this

'LAPW2' - can't open unit: 30
 'LAPW2' -filename: Fe3O4.energyup_1
**  testerror: Error in Parallel LAPW2


Kindly suggest me some solution for this issue.


With regards

-- 
Riyajul Islam
Ph.D Scholar
National Institute of Technology Nagaland
Chumukedima, Dimapur
Nagaland 797103, India
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Re: [Wien] Error in LAPW2

[Gavin Abo]

In your .bashrc, you can see:

export SCRATCH=/home/mmk/WIEN2k/lapw

If you want to store the scratch files in the case directory itself, 
change it to [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09245.html 
, 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09522.html 
]:


export SCRATCH=./

For your 'large' molecule calculation, do you need a parallel 
calculation (with "run_lapw -p" those should have case.vector_* files 
like case.vector_1 [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05861.html 
])?   The case.vector indicates a serial calculation (with "run_lapw"), 
which should be fine as long as the calculation isn't taking an eon to run.


On 12/2/2017 7:58 AM, Sri Muralikrishna Molli, Physics, SSSIHL wrote:


Dear All

We are getting the following error when we are doing SCF calculations 
for large molecules but for smaller compounds it is fine.


Error in LAPW2

 'LAPW2' - can't open unit: 10

 'LAPW2' - filename: /case.vector

 'LAPW2' - status: unknown  form: unformatted

case.vector file is getting stored in the directory where my Cases are 
present, and it is stored in binary format.


Ideally, I think it should be stored in case directory itself.

I tried the suggestions given in the mailing list. But I could not 
succeed.


Can somebody help me in this?

bashrc file looks like this:

# added by WIEN2k: BEGIN

# 

alias lsi="ls -aslp *.in*"

alias lso="ls -aslp *.ou*"

alias lsd="ls -aslp *.def"

alias lsc="ls -aslp *.cl*"

alias lss="ls -aslp *.sc*"

alias lse="ls -aslp *.error"

alias pslapw="ps -ef |grep "lapw""

alias cdw="cd /home/mmk/WIEN2k/lapw"

export OMP_NUM_THREADS=1

#export LD_LIBRARY_PATH=.

export EDITOR="emacs"

export SCRATCH=/home/mmk/WIEN2k/lapw

export WIENROOT=/home/mmk/wein2k

export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw

export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin

export PDFREADER=acroread

export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.

export OCTAVE_EXEC_PATH=${PATH}::

export OCTAVE_PATH=${STRUCTEDIT_PATH}::

export PATH=$PATH:$WIENROOT:.

ulimit -s unlimited

alias octave="octave -p $OCTAVE_PATH"

# 

Thanking You

Sincerely yours

--

Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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[Wien] Error in LAPW2

[Sri Muralikrishna Molli, Physics, SSSIHL]

Dear All

We are getting the following error when we are doing SCF calculations for
large molecules but for smaller compounds it is fine.

 Error in LAPW2

 'LAPW2' - can't open unit:
10

 'LAPW2' -filename:
/case.vector

 'LAPW2' -  status: unknown  form:
unformatted



case.vector file is getting stored in the directory where my Cases are
present, and it is stored in binary format.

Ideally, I think it should be stored in case directory itself.

I tried the suggestions given in the mailing list. But I could not succeed.

Can somebody help me in this?

bashrc file looks like this:

# added by WIEN2k: BEGIN

# 

alias lsi="ls -aslp *.in*"

alias lso="ls -aslp *.ou*"

alias lsd="ls -aslp *.def"

alias lsc="ls -aslp *.cl*"

alias lss="ls -aslp *.sc*"

alias lse="ls -aslp *.error"

alias pslapw="ps -ef |grep "lapw""

alias cdw="cd /home/mmk/WIEN2k/lapw"

export OMP_NUM_THREADS=1

#export LD_LIBRARY_PATH=.

export EDITOR="emacs"

export SCRATCH=/home/mmk/WIEN2k/lapw

export WIENROOT=/home/mmk/wein2k

export W2WEB_CASE_BASEDIR=/home/mmk/WIEN2k/lapw

export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin

export PDFREADER=acroread

export PATH=$PATH:$WIENROOT:$STRUCTEDIT_PATH:.

export OCTAVE_EXEC_PATH=${PATH}::

export OCTAVE_PATH=${STRUCTEDIT_PATH}::



export PATH=$PATH:$WIENROOT:.

ulimit -s unlimited

alias octave="octave -p $OCTAVE_PATH"

# 

Thanking You

Sincerely yours

-- 
Muralikrishna M
Assistant Professor
Department of Physics
Sri Sathya Sai Institute of Higher Learning
Prasanthinilayam
India
PIN 515134
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Re: [Wien] Error with lapw2 -qtl

[karima Physique]

I got this result using Wien2k_16 but without the -p option it worked.
Thank you

2017-04-22 8:40 GMT+02:00 <t...@theochem.tuwien.ac.at>:

> Hi,
>
> If you are using a version of WIEN2k which is older than
> WIEN2k_16, then do not use "-p" with "x lapw2 ..."
>
> On Saturday 2017-04-22 02:38, karima Physique wrote:
>
> Date: Sat, 22 Apr 2017 02:38:36
>> From: karima Physique <physique.kar...@gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac.
>> at>
>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] Error with lapw2 -qtl
>>
>>
>> Dear wien2k users;
>> I had this error when executing the following command (x lapw2 -qtl -up
>> -hf -p -redklist) for calculating dos  with hybrid funcional:
>>
>> The error:
>>
>> scp: /HFvectorup_1: No such file or directory
>> scp: /HFvectorup_2: No such file or directory
>> scp: /HFvectorup_3: No such file or directory
>> scp: /HFvectorup_4: No such file or directory
>> scp: /HFvectorup_5: No such file or directory
>> scp: /HFvectorup_6: No such file or directory
>> scp: /HFvectorup_7: No such file or directory
>> scp: /HFvectorup_8: No such file or directory
>>
>> How to solve it please
>>
>>
>>
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Re: [Wien] Error with lapw2 -qtl

[tran]

Hi,

If you are using a version of WIEN2k which is older than
WIEN2k_16, then do not use "-p" with "x lapw2 ..."

On Saturday 2017-04-22 02:38, karima Physique wrote:


Date: Sat, 22 Apr 2017 02:38:36
From: karima Physique <physique.kar...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] Error with lapw2 -qtl

Dear wien2k users;
I had this error when executing the following command (x lapw2 -qtl -up -hf -p 
-redklist) for calculating dos  with hybrid funcional:

The error:

scp: /HFvectorup_1: No such file or directory
scp: /HFvectorup_2: No such file or directory
scp: /HFvectorup_3: No such file or directory
scp: /HFvectorup_4: No such file or directory
scp: /HFvectorup_5: No such file or directory
scp: /HFvectorup_6: No such file or directory
scp: /HFvectorup_7: No such file or directory
scp: /HFvectorup_8: No such file or directory

How to solve it please


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[Wien] Error with lapw2 -qtl

[karima Physique]

Dear wien2k users;

I had this error when executing the following command (x lapw2 -qtl -up -hf
-p -redklist) for calculating dos  with hybrid funcional:

The error:

scp: /HFvectorup_1: No such file or directory
scp: /HFvectorup_2: No such file or directory
scp: /HFvectorup_3: No such file or directory
scp: /HFvectorup_4: No such file or directory
scp: /HFvectorup_5: No such file or directory
scp: /HFvectorup_6: No such file or directory
scp: /HFvectorup_7: No such file or directory
scp: /HFvectorup_8: No such file or directory

How to solve it please
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Re: [Wien] Error in lapw2

[Lyudmila Dobysheva]

02.03.2016 14:44, hüsnü kara wrote:

I'm trying to do structure optimization for cubic CH3NH3PbI3. The
program was failed in lapw2:

...

Please, could you help me?


I am afraid nobody can help you. You should send much more information.

Best wishes
  Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 432045(office), 722529(Fax)
E-mail: l...@ftiudm.ru, lyuk...@mail.ru (office)
lyuk...@gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://ftiudm.ru/content/view/25/103/lang,english/
--
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Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

[hassan jamnejad]

Dear wien users,

thank for your attention, based on your advise I checked “STDOUT“ and
“parallel” files . Below is the details .

*STDOUT*

.

.

.

STOP  LAPW1 END

real0m5.669s

user   0m16.792s

sys  0m0.992s

STOP LAPW2 - FERMI; weighs written

STOP STOP  LAPW2 END

LAPW2 END

STOP  LAPW2 END

STOP  LAPW2 END

real0m1.812s

user   0m2.188s

sys  0m0.432s

STOP  LAPW2 END

STOP  LAPW2 END

STOP  LAPW2 END

STOP  LAPW2 END

real0m1.782s

user   0m2.164s

sys  0m0.448s

At line 332 of file sumpara.f (unit = 10, file = 'LaXX.dmatup_1')

Fortran runtime error: Bad integer for item 1 in list input

cp: cannot stat ‘.in.tmp’: No such file or directory

>;   stop error


*:parallel *

.

.

starting parallel lapw1 at Sat Jan  2 12:24:24 IRST 2016

vHost3 vHost3 vHost3 vHost3(4)  vHost4 vHost4 vHost4 vHost4(4)
Summary of lapw1para:


vHost3k=0 user=0
wallclock=240


vHost4k=0 user=0
wallclock=240

<;-  done at Sat Jan 2 12:24:36 IRST 2016

-

starting parallel lapw1 at Sat Jan  2 12:24:38 IRST 2016

vHost3 vHost3 vHost3 vHost3(4)  vHost4 vHost4 vHost4 vHost4(4)
Summary of lapw1para:


vHost3k=0 user=0
wallclock=240


vHost4k=0 user=0
wallclock=240

<;-  done at Sat Jan 2 12:24:50 IRST 2016

-

->;  starting Fermi on wien2kServer at Sat Jan 2 12:24:54 IRST 2016

->;  starting parallel lapw2 at Sat Jan 2 12:24:54 IRST 2016

  vHost3

  vHost4


Summary of lapw2para:


vHost3user=0  wallclock=0


vHost4user=0  wallclock=0

<;-  done at Sat Jan 2 12:24:58 IRST 2016

->;  starting sumpara 2 on wien2kServer at Sat Jan 2 12:24:59 IRST 2016

**  LAPW2 crashed at Sat Jan 2 12:25:00 IRST 2016

**  check ERROR FILES!



I will be glad to know your suggestion


thanks
H. Jamnejad


*Gavin Abo* gsabo at crimson.ua.edu

*Sat Jan 2 00:15:51 CET 2016*

Since the crash happens in lapw2, in the lapw2para_lapw script file, it
looks like messages might be written to the .time2_*, .stdout2_*, or
:*parallel files depending on the settings in your parallel_options and
*.machines file.  So you could try checking for error messages in these
files with something like:

cat .time2_*
cat .stdout2_*
cat :parallel

You might also have to run the last command given in the :log file by
itself or look into the input/output files for the program (refer to
'Table 4.3: Input and output files of main programs in an SCF cycle' in
the WIEN2k usersguide) that crashed to determine the cause of the error
[ http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-December/011904.html
].

Based on reports of the "Error in SUMPARA" before [
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-June/009291.html
, https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05637.html
], it might happen if a case.scf2* file cannot be found.

-- Forwarded message --
From: hassan jamnejad 
Date: Fri, Jan 1, 2016 at 11:44 PM
Subject: Error in lapw2 running in the LDA+U calculation in parallel mode
To: wien@zeus.theochem.tuwien.ac.at


Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my cluster . But the job
terminates with the following errors

in dayfile:

***  LAPW2 crashed!*

*1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w*

*error: command   /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed*

in Lapw2.error file:
***  testerror: Error in Parallel LAPW2*

in upsumpara.error file:



*Error in SUMPARA *
in the same time if I run LDA+U calculation in serial mode the  SCF
calculation was run successfully. Also when  I just run LDA calculation in
parallel mode the  SCF  calculation was run successfully too. This means
neither LDA+U calculation nor parallel calculation have problem. Meanwhile
I searched in the mail list. I found some similar errors, but I could not
find my answer. Please suggest me how to rectify above errors?

Thanks in advance

Regards
H. Jamnejad
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Re: [Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

[Gavin Abo]

Since the crash happens in lapw2, in the lapw2para_lapw script file, it 
looks like messages might be written to the .time2_*, .stdout2_*, or 
:parallel files depending on the settings in your parallel_options and 
.machines file.  So you could try checking for error messages in these 
files with something like:


cat .time2_*
cat .stdout2_*
cat :parallel

You might also have to run the last command given in the :log file by 
itself or look into the input/output files for the program (refer to 
'Table 4.3: Input and output files of main programs in an SCF cycle' in 
the WIEN2k usersguide) that crashed to determine the cause of the error  
[ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2008-December/011904.html 
].


Based on reports of the "Error in SUMPARA" before [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2007-June/009291.html , 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05637.html 
], it might happen if a case.scf2* file cannot be found.


On 1/1/2016 1:14 PM, hassan jamnejad wrote:


Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF 
calculation using 4 x 8 (= 32 processors) in my cluster . But the job 
terminates with the following errors



  in dayfile:

/** LAPW2 crashed!/

/1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w/

/error: command /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed/

in Lapw2.error file:
/**  testerror: Error in Parallel LAPW2/

in upsumpara.error file:

/Error in SUMPARA

/

in the same time if I run LDA+U calculation in serial mode the  SCF 
calculation was run successfully. Also when I just run LDA calculation 
in parallel mode the  SCF calculation was run successfully too. This 
means neither LDA+U calculation nor parallel calculation have problem. 
Meanwhile I searched in the mail list. I found some similar errors, 
but I couldnot find my answer. Please suggest me how to rectify above 
errors?


Thanks in advance

Regards
H. Jamnejad
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[Wien] Error in lapw2 running in the LDA+U calculation in parallel mode

[hassan jamnejad]

Dear Prof. Peter Blaha,

I want to do a LDA+U calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my cluster . But the job
terminates with the following errors

in dayfile:

***  LAPW2 crashed!*

*1.6u 3.1s 0:07.72 61.7% 0+0k 0+1776io 0pf+0w*

*error: command   /home/pars/wien2k/13.1/lapw2para -up uplapw2.def   failed*

in Lapw2.error file:
***  testerror: Error in Parallel LAPW2*

in upsumpara.error file:



*Error in SUMPARA *
in the same time if I run LDA+U calculation in serial mode the  SCF
calculation was run successfully. Also when  I just run LDA calculation in
parallel mode the  SCF  calculation was run successfully too. This means
neither LDA+U calculation nor parallel calculation have problem. Meanwhile
I searched in the mail list. I found some similar errors, but I could not
find my answer. Please suggest me how to rectify above errors?

Thanks in advance

Regards
H. Jamnejad
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[Wien] error in LAPW2

[Brik Hamida]

Hi

I have calculated  the electronic structure of my compound with GGA
approach . But when I try to calculate it by EVGGA approach I have this
error in LAPW2 :

'L2main' QTL-B.GT.15 Ghost bands  check scf files


What means ? and How I can solve the problem ?

Best
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[Wien] Error in LAPW2

[Amine Slassi]

Hello,I tried to calculate the ground state energy of a metallic system. but 
the SCF stopped at LAPW2 with a errors message:  

Error inLAPW2

 'FERMI' - EFERMI OUT OF ENERGY RANGE

 'FERMI' - STOP IN EFI

 'FERMI' - ENERGY OF LOWER BOUND :  -9.35915  

 'FERMI' - NUMBER OF STATES AT THE LOWERBOUND   :   0.0  

 'FERMI' - ENERGY OF UPPER BOUND :  3.01236  

 'FERMI' - NUMBER OF STATES AT THE UPPERBOUND   : 62.0  

 'FERMI' - ADD   62.0 
'FERMI' - SOS0.......7900.0160.1041.340  
'FERMI' - NOS**             



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Re: [Wien] Error in LAPW2

[Gavin Abo]

Summary of possible causes and solutions:

a) Something went wrong previously (wrong input, diverging scf) -- no 
reasonable eigenvalues
- 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07669.html


b) NUME is too small. Increase NUME and recompile. Also, check about 
NMATMAX and the matrix size (:RKM).
- 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03197.html
- 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08125.html


c) Emax is too low in case.in1 (not enough eigenvalues)

d) Change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)
- 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07933.html


e) Use more k-points

On 11/19/2014 5:24 AM, Amine Slassi wrote:

Hello,
I tried to calculate the ground state energy of a metallic system. but 
the SCF stopped at LAPW2 with a errors message:


Error in LAPW2
 'FERMI' - EFERMI OUT OF ENERGY RANGE
 'FERMI' - STOP IN EFI
 'FERMI' - ENERGY OF LOWER BOUND :  -9.35915
 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.0
 'FERMI' - ENERGY OF UPPER BOUND : 3.01236
 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 62.0
'FERMI' - ADD 62.0
 'FERMI' - SOS 0.......7900.0160.1041.340
 'FERMI' - NOS **


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[Wien] Error in lapw2 during DOS

[Lawal Mohammed]

Dear Developers and Users,

We are trying to improve our calculation by using MBJ potential. Electron 
charge density finished successfully,as we run x lapw2 -qtl for DOS this error 
appears.

forrtl: severe (24): end-of-file during read, unit 10, file 
/root/WIEN2k/mbj/./mbj.vector
Image  PCRoutineLineSource  
   
lapw2  0053BE1A  Unknown   Unknown  Unknown
lapw2  0053A995  Unknown   Unknown  Unknown
lapw2  004DF6B6  Unknown   Unknown  Unknown
lapw2  0049C476  Unknown   Unknown  Unknown
lapw2  0049BBE9  Unknown   Unknown  Unknown
lapw2  004B7DD4  Unknown   Unknown  Unknown
lapw2  0045E0D5  l2main_   618  
l2main_tmp_.F
lapw2  00474CAC  MAIN__564  lapw2_tmp_.F
lapw2  00403CEC  Unknown   Unknown  Unknown
libc.so.6  00346442169D  Unknown   Unknown  Unknown
lapw2  00403BE9  Unknown   Unknown  Unknown
0.441u 0.025s 0:00.46 100.0%0+0k 0+3424io 0pf+0w
error: command   /home/mohammed/WIEN2K/lapw2 lapw2.def   failed 
We need help from you to overcome this problem.

With best regards
Lawal Mohammed
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Re: [Wien] Error in LAPW2

[vishal jain]

Thanks you sir,

The value of RMT automatically determined by SET RMT programs. We attached
here input file. if we not SET the RMT values its shows following error

ATOM  1  Fe1ATOM  4  Fe4
 RMT(  1)=2.2 AND RMT(  4)=2.2
 SUMS TO 4.4  LT.  NN-DIST= 4.68872

ATOM  2  Fe2ATOM  4  Fe4
 RMT(  2)=2.2 AND RMT(  4)=2.2
 SUMS TO 4.4  LT.  NN-DIST= 4.68872

   ERROR !!!
 RMT(  3)=2.2 AND RMT(  6)=2.2
 SUMS TO 4.4 GT NNN-DIST= 3.41330

ATOM  4  Fe4ATOM  2  Fe2
 RMT(  4)=2.2 AND RMT(  2)=2.2
 SUMS TO 4.4  LT.  NN-DIST= 4.68872

ATOM  5  Fe5ATOM  3  Fe3
 RMT(  5)=2.2 AND RMT(  3)=2.2
 SUMS TO 4.4  LT.  NN-DIST= 4.68872

   ERROR !!!
 RMT(  6)=2.2 AND RMT(  3)=2.2
 SUMS TO 4.4 GT NNN-DIST= 3.41330

   ERROR !!!
 RMT(  6)=2.2 AND RMT(  7)=2.2
 SUMS TO 4.4 GT NNN-DIST= 3.59716

   ERROR !!!
 RMT(  6)=2.2 AND RMT( 11)=2.2
 SUMS TO 4.4 GT NNN-DIST= 3.70860

   ERROR !!!
 RMT(  7)=2.2 AND RMT( 11)=2.2
 SUMS TO 4.4 GT NNN-DIST= 3.25345




On Mon, Jan 27, 2014 at 7:17 PM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:

 Are you sure that your struct file is correct ??

 You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular for
 Al only 1.35 ???

 Did you, by chance, mix bohr and ang units for the lattice parameters ??


 On 01/27/2014 02:13 PM, Luis Ogando wrote:

 Dear Vishal Jain,

 I believe that this link may be useful :
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
 All the best,
Luis



 2014-01-26 vishal jain vjain...@gmail.com mailto:vjain...@gmail.com


 Dear All

 We are getting following error after 15 scf cycle.

 'LAPW2' semicore band ranges too large, ghostband?

 Structure file attached with mail and initialization done with these
 parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)

 Thanks and Regards

 Vishal Jain
 Research Scholar
 Department of Physics
 MLSU, Udaipur

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 Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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FeCoAl31.17.struct
Description: Binary data
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[Wien] Error in LAPW2

[Martin Kroeker]

Try viewing that struct file in XCrysDen, Venus or whatever... 
What you have here is one long thin pillar with alternating
thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85 
If this is what you want, it does not surprise me that Wien is 
having some trouble with it.
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] Error in LAPW2

[vishal jain]

I'm not understand this is problem with structure or not? actually there
was a vacuum of 30 Ang and Thickness of Fe, Co, Al layers was ~31 Angstrom
fixed, thickness according to unit cell of Fe, Co and Al. and Fe, Co and Al
structure was prepared by w2web

The thin film structure was prepared by STRUCTEDITOR
Fe Thickness 11.46
Co Thickness 12.21 ang
Al Thickness 8.099 ang



On Tue, Jan 28, 2014 at 4:13 PM, Martin Kroeker 
mar...@ruby.chemie.uni-freiburg.de wrote:

 Try viewing that struct file in XCrysDen, Venus or whatever...
 What you have here is one long thin pillar with alternating
 thin layers of Fe,Co,Al and a huge gap between z=0.4 and z=.85
 If this is what you want, it does not surprise me that Wien is
 having some trouble with it.
 --
 Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
 c/o Prof.Dr. Caroline Roehr
 Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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[Wien] Error in LAPW2

[Martin Kroeker]

I do not feel qualified to categorically state that it cannot be done
like that, but your struct file does look decidedly strange to me. How did you
arrive at the individual metal layers - at least the aluminum sublattice looks 
a bit unusual, with some of the Al-Al distances about half the value in
elemental Al. Did you just scale everything to the lattice constant of 
alpha iron to make it fit by any chance ?
-- 
Dr. Martin Kroekermar...@ruby.chemie.uni-freiburg.de
c/o Prof.Dr. Caroline Roehr
Institut fuer Anorganische und Analytische Chemie der Universitaet Freiburg

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Re: [Wien] Error in LAPW2

[Luis Ogando]

Dear Vishal Jain,

   I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
   All the best,
  Luis



2014-01-26 vishal jain vjain...@gmail.com

 Dear All

 We are getting following error after 15 scf cycle.

 'LAPW2' semicore band ranges too large, ghostband?

 Structure file attached with mail and initialization done with these
 parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)

 Thanks and Regards

 Vishal Jain
 Research Scholar
 Department of Physics
 MLSU, Udaipur

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Re: [Wien] Error in LAPW2

[Peter Blaha]

Are you sure that your struct file is correct ??

You have quite small RMTs for Fe, Co (1.7 and 1.62), but in particular 
for Al only 1.35 ???


Did you, by chance, mix bohr and ang units for the lattice parameters ??

On 01/27/2014 02:13 PM, Luis Ogando wrote:

Dear Vishal Jain,

I believe that this link may be useful :
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09836.html
All the best,
   Luis



2014-01-26 vishal jain vjain...@gmail.com mailto:vjain...@gmail.com

Dear All

We are getting following error after 15 scf cycle.

'LAPW2' semicore band ranges too large, ghostband?

Structure file attached with mail and initialization done with these
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)

Thanks and Regards

Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur

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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

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[Wien] Error in LAPW2

[vishal jain]

Dear All

We are getting following error after 15 scf cycle.

'LAPW2' semicore band ranges too large, ghostband?

Structure file attached with mail and initialization done with these
parameters (VXC =13 PBE, RKMAX 7.0, K-point in full BZ 100)

Thanks and Regards

Vishal Jain
Research Scholar
Department of Physics
MLSU, Udaipur


FeCoAl31.17.struct
Description: Binary data
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Re: [Wien] error in lapw2

[berber mo]

I repeat the calculation using the original case.in2c

x kgen (2)
x lapw1
x lapw2 -fermi
STOP LAPW2 - FERMI; weighs written
3.6u 0.0s 0:03.70 99.7% 0+0k 0+11520io 0pf+0w 



Le Jeudi 19 décembre 2013 8h49, Peter Blaha pbl...@theochem.tuwien.ac.at a 
écrit :
 
Please repeat the calculations, but use the original case.in2c file 
(maybe you made an error during editing this file).

Then do:

x kgen  (2)
x lapw1    (you don't need -c, this is done automatically)
x lapw2 -fermi        (do NOT edit case.in2c before)


On 12/18/2013 05:31 PM, berber mo wrote:
 Dear all users.

 I install the latest version of WIEN2k (13.1)
 I try to calculate the optic properties :
 1-x kgen (with 2)
 2-x lapw1 -c
 3-change fermi in place tot (case.in2c)
 4-x lapw2 -c -fermi
    and I get this error
 At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
 Fortran runtime error: Bad real number in item 0 of list input
 2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w
 error: command   /home/berber/wien/lapw2c lapw2.def   failed
 I  waiting for your help
 best regards



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--
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Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WWW: 
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[Wien] error in lapw2

[berber mo]

Dear all users.
I install the latest version of WIEN2k (13.1)
I try to calculate the optic properties :
1-x kgen (with 2)
2-x lapw1 -c
3-change fermi in place tot (case.in2c)
4-x lapw2 -c -fermi 
and I get this error
At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
Fortran runtime error: Bad real number in item 0 of list input
2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w
error: command   /home/berber/wien/lapw2c lapw2.def   failed
I waiting for your help
best regards
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Re: [Wien] error in lapw2

[Gavin Abo]

The error is telling you that something is mostly likely wrong with your 
q.energy file.


More specifically, if I remember correctly, you are using gfortran. What 
I can tell you is that the error Fortran runtime error: Bad real number 
in item 0 of list input usually happens if a character is read when it 
should have been a real number.


In case.energy, there are lines like:

1  -3.42926916127842
2  -3.42926916127841
...

The line 60 in the error message indicates that it is reading the 
second column containing the eigenvalues 
[http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09668.html]. 
So there is most likely a problem with one of the eigenvalues. Do you 
see any strange characters in q.energy instead of a real number?


On 12/18/2013 9:31 AM, berber mo wrote:

Dear all users.
I install the latest version of WIEN2k (13.1)
I try to calculate the optic properties :
1-x kgen (with 2)
2-x lapw1 -c
3-change fermi in place tot (case.in2c)
4-x lapw2 -c -fermi
   and I get this error
At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
Fortran runtime error: Bad real number in item 0 of list input
2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w
error: command   /home/berber/wien/lapw2c lapw2.def   failed
I  waiting for your help
best regards


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Re: [Wien] error in lapw2

[Peter Blaha]

Please repeat the calculations, but use the original case.in2c file 
(maybe you made an error during editing this file).


Then do:

x kgen  (2)
x lapw1(you don't need -c, this is done automatically)
x lapw2 -fermi(do NOT edit case.in2c before)

On 12/18/2013 05:31 PM, berber mo wrote:

Dear all users.

I install the latest version of WIEN2k (13.1)
I try to calculate the optic properties :
1-x kgen (with 2)
2-x lapw1 -c
3-change fermi in place tot (case.in2c)
4-x lapw2 -c -fermi
   and I get this error
At line 60 of file fermi_tmp_.F (unit = 30, file = 'q.energy')
Fortran runtime error: Bad real number in item 0 of list input
2.2u 0.0s 0:02.29 99.5% 0+0k 0+1904io 0pf+0w
error: command   /home/berber/wien/lapw2c lapw2.def   failed
I  waiting for your help
best regards



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--

  P.Blaha
--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

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Re: [Wien] error in lapw2

[berber mo]

thank you very much for your help 
Best wishes

berber mohamed




Le Vendredi 22 novembre 2013 11h54, Lyudmila Dobysheva lyuk...@mail.ru a 
écrit :
 
22.11.2013 00:06, berber mo пишет:
 i have this error i need your help:
   LAPW0 END
   LAPW1 END
 forrtl: severe (174): SIGSEGV, segmentation fault occurred
 Stack trace terminated abnormally.
     stop error

To obtain a reasonable reply you should describe your problem in a much 
more informative way. Search in the archives on the WIEN2k site these 
words (severe (174): SIGSEGV, segmentation fault occurred) and you'll 
see how to ask in order to obtain an answer.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: l...@ftiudm.ru
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Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/

--


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Re: [Wien] Error in lapw2 running DOS calculation in parallel mode.

[Peter Blaha]

Hard to say. Do you have the required energy files ???

ls -als *.energy*

lapw2 uses  .processes file  and not  .machines file, thus in
runs with a queuing system this may lead to problems.

I suggest a new job with

x lapw1 -p
x lapw2 -qtl -p


Am 30.10.2013 12:51, schrieb Yedu Kondalu:

Dear Prof. Peter Blaha,

 I want to do a DOS calculation for a compound, First I ran SCF calculation 
using 4 x 8 (= 32 processors) in my HPC and then I tried to calculate DOS with 
same
configuration 4 x 8 = 32 processors  with a command x lapw2 -qtl -p in the 
script file. But the job terminates with an error in Lapw2.error file.

The error is the following

*Error in LAPW2
*
* 'LAPW2' - can't open unit: 30 **
  'LAPW2' -   filename: case.energy_5
*
Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu


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--
-
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Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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[Wien] Error in lapw2 running DOS calculation in parallel mode.

[Yedu Kondalu]

Dear Prof. Peter Blaha,

  Thank you very much for your suggestion and the problem is resolved.

Thanking you sir,

Regards
Yedukondalu
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[Wien] Error in lapw2 running DOS calculation in parallel mode.

[Yedu Kondalu]

Dear Prof. Peter Blaha,

I want to do a DOS calculation for a compound, First I ran SCF
calculation using 4 x 8 (= 32 processors) in my HPC and then I tried to
calculate DOS with same configuration 4 x 8 = 32 processors  with a command
x lapw2 -qtl -p in the script file. But the job terminates with an error in
Lapw2.error file.

The error is the following

*Error in LAPW2
*
* 'LAPW2' - can't open unit: 30**

 'LAPW2' -   filename: case.energy_5
*
Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu
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[Wien] Error in lapw2 running DOS calculation in parallel mode reg.

[Yedu Kondalu]

Dear experts and users,

I am running a DOS calculation after SCF using 4 x 8 (= 32 processors)
in my HPC. While running  the job with same 4 x 8 = 32 processors  with a
command x lapw2 -qtl -p in the script file. It ends with an error in Lapw2.

The error is the following

Error in LAPW2
 'LAPW2' - can't open unit:
30
 'LAPW2' -filename: KP.energy_5

Please suggest me how to rectify above error ?

Thanks in advance

Regards
Yedukondalu
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[Wien] error in lapw2

[ben amara imen]

i'm working on ternary compound with spinel symmetry. When I do runsp_lapw,
the SCF failsafter 8 iterations wiith the following error:
*L2main-QTL-B.GT.15 Ghostbands check scf files *
* *I read something about this error such as : The scf cycle fails after a
few iterations  which gives some suggestions for this error :
http://www.wien2k.at/reg_user/faq/scf.html

I chose the suggestion number 4 :  reduce the mixing parameter from 0.2 to
0.1 then restart the cycle with runsp_lapw but the error still !
can some help me please
best regards
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Re: [Wien] error in lapw2

[Peter Blaha]

Did you also do point 1+2 of the faq page ?

Did you check the   Another possibility   of that page.

Did you see any changes. Is the error again in the 8th iteration ?

grep :DIS case.scf

Very often with the new mixer versions, ghostbands appear due to 
user-errors or due to a special case where the energy parameters need 
hand-tuning.


Buth without details, nobody can help.

On 06/28/2013 05:45 PM, ben amara imen wrote:

i'm working on ternary compound with spinel symmetry. When I do
runsp_lapw, the SCF failsafter 8 iterations wiith the following error:
*L2main-QTL-B.GT.15 Ghostbands check scf files *
**I read something about this error such as : The scf cycle fails after
a few iterations  which gives some suggestions for this error :
http://www.wien2k.at/reg_user/faq/scf.html

I chose the suggestion number 4 :  reduce the mixing parameter from 0.2
to 0.1 then restart the cycle with runsp_lapw but the error still !
can some help me please
best regards


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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[Wien] error in lapw2

[ben amara imen]

hello
 I'm working on compound with spinell symetry
 When I do ' runsp_lapw' there is  this following error :

 error in Lapw2
'l2main' -QTL-B.GT.15.? Ghosbands, check scf files

But the strange that I did before the same calculation with the same
compound and it worked well
 Can some one help me Please
 best regards
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Re: [Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear Friend,

Thanks for all your help
I changed the parallel_option and now I am able to run parallel
I donot find words to thanks you and all others who helped me to solve the
problem

Regards and greetings

Raja

On Fri, Mar 22, 2013 at 11:18 AM, Lyudmila Dobysheva lyuk...@mail.ruwrote:

 22.03.2013 13:38, Mathrubutham Rajagopalan wrote:

 There is no scf1 and output1 files after running lapw1


 This means that lapw1 already does not work.
 So, again,
 1. Check the file in directory  /home/raja/wien2k/ parallel_options

 there should be like:
 setenv USE_REMOTE 0
 setenv MPI_REMOTE 0
 setenv WIEN_GRANULARITY 1

 Send us what is this file in your case

  1. Make a fresh directory.
 2. Make in terminal the commands by hand
 x lapw0
 x lapw1 -c -p
 and send us the output in terminal and error files if nonzero
 3.Look at output of lapw0, error file of lapw0 and send us if it is
 under

 question.


 Best wishes
   Lyudmila Dobysheva
 --**--**--
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --**--**--
 Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
 E-mail: l...@ftiudm.ru
 lyuk...@mail.ru (office) lyuk...@gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/
 --**--**--


 __**_
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 w...@zeus.theochem.tuwien.ac.**at Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University  Chromepet
Chennai 600 025 Chennai 600 044
Phone #  22213023 (R)
 22359208 (O)
Mobile  9445125709

*
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[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear developers and users,

Greetings!
Recently we installed recent Wien2k version with ubuntu OS in Dell server
It is running without any problem.
We have done the k-point parallelization.But it gives the following
error in lapw2.
we will be thankful to you if you can suggest how to overcome this

regards
raja


start   (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

cycle 1 (Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

   lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 
 2003
 .machine0 : processors
running lapw0 in single mode
1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
   lapw1  -p   -c  (11:23:10) starting parallel lapw1 at Mon Mar 24 
 11:23:10 IST 2003
-  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
running LAPW1 in parallel mode (using .machines)
4 number_of_parallel_jobs
 ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)
ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
   ubuntuk=11user=0  wallclock=11
0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
   lapw2 -p   -c   (11:23:12) running LAPW2 in parallel mode
**  LAPW2 crashed!
0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

   stop error

-- 
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University  Chromepet
Chennai 600 025 Chennai 600 044
Phone #  22213023 (R)
 22359208 (O)
Mobile  9445125709

*
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[Wien] error in lapw2 - parallel

[Gavin Abo]

What is the error in lapw2?

The following command in a terminal while in the case directory might 
give you more information on the cause of the error:

cat lapw2*.error

On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:
 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following error in 
 lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

  cycle 1  (Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p  (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 
  2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c(11:23:10) starting parallel lapw1 at Mon Mar 24 
  11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
   ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)  
 ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
 ubuntu k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c (11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error

 -- 
 */
 Dr M.Rajagopalan
 Emeritus Scientist (CSIR)
 Crystal Growth Center20 6th Main Road
 Anna University  Chromepet
 Chennai 600 025 Chennai 600 044
 Phone #  22213023 (R)
  22359208 (O)
 Mobile  9445125709

 /*

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[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear Dr Gavin

raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error
 2,'Cu.nsh','unknown','formatted',0
 3,'Cu.in1',   'unknown','formatted',0
 4,'Cu.inso',   'unknown','formatted',0
 5,'Cu.in2',   'old','formatted',0
 6,'Cu.output2','unknown','formatted',0
 7,'Cu.vorb','unknown','formatted',0
 8,'Cu.clmval','unknown','formatted',0
10,'./Cu.vector', 'unknown','unformatted',9000
11,'Cu.weight','unknown','formatted',0
13,'Cu.recprlist',  'unknown','unformatted',9000
14,'Cu.kgen','unknown','formatted',0
15,'Cu.tmp',   'unknown','unformatted',0
16,'Cu.qtl',   'unknown','formatted',0
17,'Cu.weightaver','unknown','formatted',0
18,'Cu.vsp',   'old','formatted',0
19,'Cu.vns',   'unknown','formatted',0
20,'Cu.struct', 'old','formatted',0
21,'Cu.scf2','unknown','formatted',0
22,'Cu.rotlm',   'unknown','formatted',0
23,'Cu.radwf',   'unknown','formatted',0
26,'Cu.weigh',   'unknown','unformatted',0
27,'Cu.weighdn',   'unknown','unformatted',0
29,'Cu.energydn','unknown','formatted',0
30,'Cu.energy', 'unknown','formatted',0
32,'Cu.qdmft',   'unknown','formatted',0
34,'Cu.oubwin',   'unknown','formatted',0
231,'Cu.dmftsym',   'unknown','formatted',0
cat: .error: No such file or directory
raja at ubuntu://home/raja/work/Cu$

This is the error

Raja

On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu wrote:

  What is the error in lapw2?

 The following command in a terminal while in the case directory might give
 you more information on the cause of the error:

 cat lapw2*.error


 On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:

 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following error in 
 lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

 cycle 1   (Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p  (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 
  2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c(11:23:10) starting parallel lapw1 at Mon Mar 24 
  11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
  ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)  
 ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
ubuntu  k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c (11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error


 --
 *
 Dr M.Rajagopalan
 Emeritus Scientist (CSIR)
 Crystal Growth Center20 6th Main Road
 Anna University  Chromepet
 Chennai 600 025 Chennai 600 044
 Phone #  22213023 (R)
  22359208 (O)
 Mobile  9445125709

 *



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Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University  Chromepet
Chennai 600 025 Chennai 600 044
Phone #  22213023 (R)
 22359208 (O)
Mobile  9445125709

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[Wien] error in lapw2 - parallel

[Gavin Abo]

First, you entered the command incorrectly.  There should be no space 
between the '*' and '.error'.  However, your lapw2 error files still 
seem to be empty.

Second, did you compile Wien2k with -traceback in the Compiler options 
line?  If not, you need to add it, recompile, and run the scf again to 
try to get more information on why lapw2 crashed.

On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Gavin

 raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error
  2,'Cu.nsh','unknown','formatted',0
  3,'Cu.in1',   'unknown','formatted',0
  4,'Cu.inso',   'unknown','formatted',0
  5,'Cu.in2',   'old','formatted',0
  6,'Cu.output2','unknown','formatted',0
  7,'Cu.vorb','unknown','formatted',0
  8,'Cu.clmval','unknown','formatted',0
 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','formatted',0
 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','formatted',0
 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','formatted',0
 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/Cu$

 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu 
 mailto:gsabo at crimson.ua.edu wrote:

 What is the error in lapw2?

 The following command in a terminal while in the case directory
 might give you more information on the cause of the error:

 cat lapw2*.error


 On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:
 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following 
 error in lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start(Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

  cycle 1 (Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 
 11:23:08 IST 2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c   (11:23:10) starting parallel lapw1 at Mon Mar 
 24 11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
   ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)  
 ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
 ubuntuk=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c(11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error

 -- 
 */
 Dr M.Rajagopalan
 Emeritus Scientist (CSIR)
 Crystal Growth Center20 6th Main Road
 Anna University Chromepet
 Chennai 600 025 Chennai 600 044
 Phone #  22213023 (R)
  22359208 (O)
 Mobile  9445125709

 /*


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[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear Dr Gavin

Thanks for the response
The error file is empty
I included the -traceback option

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback
current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -DFFTW3
-traceback
current:LDFLAGS:$(FOPT) -L/opt/intel/composer_xe_2013.2.146/mkl/lib/intel64
-pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
-L/opt/local/fftw3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
Kindly suggest

regards

Raja

On Fri, Mar 22, 2013 at 12:19 PM, Gavin Abo gsabo at crimson.ua.edu wrote:

  First, you entered the command incorrectly.  There should be no space
 between the '*' and '.error'.  However, your lapw2 error files still seem
 to be empty.

 Second, did you compile Wien2k with -traceback in the Compiler options
 line?  If not, you need to add it, recompile, and run the scf again to try
 to get more information on why lapw2 crashed.


 On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Gavin

 raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error
  2,'Cu.nsh','unknown','formatted',0
  3,'Cu.in1',   'unknown','formatted',0
  4,'Cu.inso',   'unknown','formatted',0
  5,'Cu.in2',   'old','formatted',0
  6,'Cu.output2','unknown','formatted',0
  7,'Cu.vorb','unknown','formatted',0
  8,'Cu.clmval','unknown','formatted',0
 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','formatted',0
 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','formatted',0
 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','formatted',0
 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/Cu$

 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu wrote:

  What is the error in lapw2?

 The following command in a terminal while in the case directory might
 give you more information on the cause of the error:

 cat lapw2*.error


 On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:

 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following error in 
 lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start(Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

 cycle 1  (Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p (11:23:08) starting parallel lapw0 at Mon Mar 24 11:23:08 IST 
  2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c   (11:23:10) starting parallel lapw1 at Mon Mar 24 
  11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
  ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)  
 ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
ubuntu k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c(11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error


 --
 *
 Dr M.Rajagopalan
 Emeritus Scientist (CSIR)
 Crystal Growth Center20 6th Main Road
 Anna University  Chromepet
 Chennai 600 025 Chennai 600 044
 Phone #  22213023 (R)
  22359208 (O)
 Mobile  9445125709

 *




 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
Anna University  Chromepet
Chennai 600 025 Chennai 600 044
Phone #  22213023 (R)
 22359208 (O)
Mobile  9445125709

*
-- next part --
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[Wien] error in lapw2 - parallel

[Peter Blaha]

My guess:

Since this is such a short test calculation for a parallel run, the NFS
might not have written all necessary files ??

Does the error occur in a sequential run ?

or if you use only   2 parallel jobs ??

ls -als *errorwhich error files are not empty ??

cat *.error   (without space !)

On 03/22/2013 07:49 AM, Gavin Abo wrote:
 First, you entered the command incorrectly.  There should be no space
 between the '*' and '.error'.  However, your lapw2 error files still
 seem to be empty.

 Second, did you compile Wien2k with -traceback in the Compiler options
 line?  If not, you need to add it, recompile, and run the scf again to
 try to get more information on why lapw2 crashed.

 On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Gavin

 raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error
  2,'Cu.nsh','unknown','formatted',0
  3,'Cu.in1',   'unknown','formatted',0
  4,'Cu.inso',   'unknown','formatted',0
  5,'Cu.in2',   'old','formatted',0
  6,'Cu.output2','unknown','formatted',0
  7,'Cu.vorb','unknown','formatted',0
  8,'Cu.clmval','unknown','formatted',0
 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','formatted',0
 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','formatted',0
 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','formatted',0
 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/Cu$

 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu
 mailto:gsabo at crimson.ua.edu wrote:

 What is the error in lapw2?

 The following command in a terminal while in the case directory
 might give you more information on the cause of the error:

 cat lapw2*.error


 On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:
 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell 
 server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following 
 error in lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start   (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

  cycle 1(Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar 24 
 11:23:08 IST 2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c  (11:23:10) starting parallel lapw1 at Mon Mar 
 24 11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
   ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)  
 ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
 ubuntu   k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c   (11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error

 --
 */
 Dr M.Rajagopalan
 Emeritus Scientist (CSIR)
 Crystal Growth Center20 6th Main Road
 Anna University Chromepet
 Chennai 600 025 Chennai 600 044
 Phone #  22213023 (R)
  22359208 (O)
 Mobile  9445125709

 /*




 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/
--

[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear Dr Peter,

Thanks for the response

The error does not occur in sequential run

we have 8 processor But I used only four

I opened the following files All are empty

 dstart.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

With out parallel the job runs without  any error

Just now I tried to run Co2FeSi
Again I got the same error

Regards
Raja

On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 My guess:

 Since this is such a short test calculation for a parallel run, the NFS
 might not have written all necessary files ??

 Does the error occur in a sequential run ?

 or if you use only   2 parallel jobs ??

 ls -als *errorwhich error files are not empty ??

 cat *.error   (without space !)


 On 03/22/2013 07:49 AM, Gavin Abo wrote:

 First, you entered the command incorrectly.  There should be no space
 between the '*' and '.error'.  However, your lapw2 error files still
 seem to be empty.

 Second, did you compile Wien2k with -traceback in the Compiler options
 line?  If not, you need to add it, recompile, and run the scf again to
 try to get more information on why lapw2 crashed.

 On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Gavin

 raja at ubuntu://home/raja/work/**Cu$ cat lapw2* .error
  2,'Cu.nsh','unknown','formatted',0
  3,'Cu.in1',   'unknown','formatted',0
  4,'Cu.inso',   'unknown','formatted',0
  5,'Cu.in2',   'old','formatted',0
  6,'Cu.output2','unknown','**formatted',0
  7,'Cu.vorb','unknown','**formatted',0
  8,'Cu.clmval','unknown','**formatted',0
 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','**formatted',0
 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','**formatted',0
 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','**formatted',0
 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/**Cu$

 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo gsabo at crimson.ua.edu
 mailto:gsabo at crimson.ua.edu wrote:

 What is the error in lapw2?

 The following command in a terminal while in the case directory
 might give you more information on the cause of the error:

 cat lapw2*.error


 On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:

 Dear developers and users,

 Greetings!
 Recently we installed recent Wien2k version with ubuntu OS in Dell
 server
 It is running without any problem.

 We have done the k-point parallelization.But it gives the following
 error in lapw2.
 we will be thankful to you if you can suggest how to overcome this

 regards
 raja


 start   (Mon Mar 24 11:23:08 IST 2003) with lapw0 (40/99 to go)

  cycle 1(Mon Mar 24 11:23:08 IST 2003)  (40/99 to go)

lapw0 -p(11:23:08) starting parallel lapw0 at Mon Mar
 24 11:23:08 IST 2003
  .machine0 : processors
 running lapw0 in single mode
 1.5u 0.1s 0:01.73 97.6% 0+0k 0+464io 0pf+0w
lapw1  -p   -c  (11:23:10) starting parallel lapw1 at Mon Mar
 24 11:23:10 IST 2003
 -  starting parallel LAPW1 jobs at Mon Mar 24 11:23:10 IST 2003
 running LAPW1 in parallel mode (using .machines)
 4 number_of_parallel_jobs
   ubuntu(11)  ubuntu(11)  ubuntu(11)  ubuntu(11)
ubuntu(1)  ubuntu(1)  ubuntu(1)Summary of lapw1para:
 ubuntu   k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
lapw2 -p   -c   (11:23:12) running LAPW2 in parallel mode
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed

stop error

 --
 */

 Dr M.Rajagopalan
 Emeritus Scientist 

[Wien] error in lapw2 - parallel

[Peter Blaha]

You do not even have   lapw2*.error  files (which should exist and be 
empty).

What happens if you run:x lapw2 -pin a terminal ??

On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Peter,

 Thanks for the response

 The error does not occur in sequential run

 we have 8 processor But I used only four

 I opened the following files All are empty

   dstart.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

 With out parallel the job runs without  any error

 Just now I tried to run Co2FeSi
 Again I got the same error

 Regards
 Raja

 On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at 
 wrote:

 My guess:

 Since this is such a short test calculation for a parallel run, the NFS
 might not have written all necessary files ??

 Does the error occur in a sequential run ?

 or if you use only   2 parallel jobs ??

 ls -als *errorwhich error files are not empty ??

 cat *.error   (without space !)


 On 03/22/2013 07:49 AM, Gavin Abo wrote:

 First, you entered the command incorrectly.  There should be no
 space
 between the '*' and '.error'.  However, your lapw2 error files still
 seem to be empty.

 Second, did you compile Wien2k with -traceback in the Compiler
 options
 line?  If not, you need to add it, recompile, and run the scf
 again to
 try to get more information on why lapw2 crashed.

 On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Gavin

 raja at ubuntu://home/raja/work/__Cu$ cat lapw2* .error
   2,'Cu.nsh','unknown','formatted',0
   3,'Cu.in1',   'unknown','formatted',0
   4,'Cu.inso',   'unknown','formatted',0
   5,'Cu.in2',   'old','formatted',0
   6,'Cu.output2','unknown','__formatted',0
   7,'Cu.vorb','unknown','__formatted',0
   8,'Cu.clmval','unknown','__formatted',0
 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','__formatted',0
 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','__formatted',0
 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','__formatted',0
 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/__Cu$

 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo
 gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu
 mailto:gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu
 wrote:

  What is the error in lapw2?

  The following command in a terminal while in the case
 directory
  might give you more information on the cause of the error:

  cat lapw2*.error


  On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:

  Dear developers and users,

  Greetings!
  Recently we installed recent Wien2k version with
 ubuntu OS in Dell server
  It is running without any problem.

  We have done the k-point parallelization.But it
 gives the following error in lapw2.
  we will be thankful to you if you can suggest how
 to overcome this

  regards
  

[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Dear Dr Peter

This is the error message

raja at ubuntu://home/raja/work/Cu$ x lapw2 -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
**  LAPW2 crashed!
0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w
error: command   /home/raja/wien2k/lapw2para lapw2.def   failed
raja at ubuntu://home/raja/work/Cu$
Raja

On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:

 You do not even have   lapw2*.error  files (which should exist and be
 empty).

 What happens if you run:x lapw2 -pin a terminal ??


 On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Peter,

 Thanks for the response

 The error does not occur in sequential run

 we have 8 processor But I used only four

 I opened the following files All are empty

   dstart.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

 With out parallel the job runs without  any error

 Just now I tried to run Co2FeSi
 Again I got the same error

 Regards
 Raja

 On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at 
 theochem.**tuwien.ac.atpblaha at theochem.tuwien.ac.at
 wrote:

 My guess:

 Since this is such a short test calculation for a parallel run, the
 NFS
 might not have written all necessary files ??

 Does the error occur in a sequential run ?

 or if you use only   2 parallel jobs ??

 ls -als *errorwhich error files are not empty ??

 cat *.error   (without space !)


 On 03/22/2013 07:49 AM, Gavin Abo wrote:

 First, you entered the command incorrectly.  There should be no
 space
 between the '*' and '.error'.  However, your lapw2 error files
 still
 seem to be empty.

 Second, did you compile Wien2k with -traceback in the Compiler
 options
 line?  If not, you need to add it, recompile, and run the scf
 again to
 try to get more information on why lapw2 crashed.

 On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Gavin

 raja at ubuntu://home/raja/work/_**_Cu$ cat lapw2* .error

   2,'Cu.nsh','unknown','formatted',0
   3,'Cu.in1',   'unknown','formatted',0
   4,'Cu.inso',   'unknown','formatted',0
   5,'Cu.in2',   'old','formatted',0
   6,'Cu.output2','unknown','__**formatted',0
   7,'Cu.vorb','unknown','__**formatted',0
   8,'Cu.clmval','unknown','__**formatted',0

 10,'./Cu.vector', 'unknown','unformatted',9000
 11,'Cu.weight','unknown','formatted',0
 13,'Cu.recprlist',  'unknown','unformatted',9000
 14,'Cu.kgen','unknown','formatted',0
 15,'Cu.tmp',   'unknown','unformatted',0
 16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','**__formatted',0

 18,'Cu.vsp',   'old','formatted',0
 19,'Cu.vns',   'unknown','formatted',0
 20,'Cu.struct', 'old','formatted',0
 21,'Cu.scf2','unknown','__**formatted',0

 22,'Cu.rotlm',   'unknown','formatted',0
 23,'Cu.radwf',   'unknown','formatted',0
 26,'Cu.weigh',   'unknown','unformatted',0
 27,'Cu.weighdn',   'unknown','unformatted',0
 29,'Cu.energydn','unknown','__**formatted',0

 30,'Cu.energy', 'unknown','formatted',0
 32,'Cu.qdmft',   'unknown','formatted',0
 34,'Cu.oubwin',   'unknown','formatted',0
 231,'Cu.dmftsym',   'unknown','formatted',0
 cat: .error: No such file or directory
 raja at ubuntu://home/raja/work/_**_Cu$


 This is the error

 Raja

 On Fri, Mar 22, 2013 at 11:56 AM, Gavin Abo
 gsabo at crimson.ua.edu mailto:gsabo at crimson.ua.edu
 mailto:gsabo at crimson.ua.edu mailto:gsabo at 
 crimson.ua.edu**
 

 wrote:

  What is the error in lapw2?

  The following command in a terminal while in the case
 directory
  might give you more information on the cause of the
 error:

  cat lapw2*.error


  On 3/22/2013 12:03 AM, Mathrubutham Rajagopalan wrote:

 

[Wien] error in lapw2 - parallel

[Peter Blaha]

Now you have an error message !!

What is about   ls-als *error and their contant ?

cat *.scf1  are there eigenvalues printed ???

cat *.in2   how does this file look like ?

On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Peter

 This is the error message

 raja at ubuntu://home/raja/work/Cu$ x lapw2 -p
 running LAPW2 in parallel mode
 FERMI - Error
 cp: cannot stat `.in.tmp': No such file or directory
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2para lapw2.def   failed
 raja at ubuntu://home/raja/work/Cu$
 Raja

 On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at 
 wrote:

 You do not even have   lapw2*.error  files (which should exist and
 be empty).

 What happens if you run:x lapw2 -pin a terminal ??


 On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Peter,

 Thanks for the response

 The error does not occur in sequential run

 we have 8 processor But I used only four

 I opened the following files All are empty

dstart.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

 With out parallel the job runs without  any error

 Just now I tried to run Co2FeSi
 Again I got the same error

 Regards
 Raja

 On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.__tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at wrote:

  My guess:

  Since this is such a short test calculation for a parallel
 run, the NFS
  might not have written all necessary files ??

  Does the error occur in a sequential run ?

  or if you use only   2 parallel jobs ??

  ls -als *errorwhich error files are not empty ??

  cat *.error   (without space !)


  On 03/22/2013 07:49 AM, Gavin Abo wrote:

  First, you entered the command incorrectly.  There
 should be no
  space
  between the '*' and '.error'.  However, your lapw2
 error files still
  seem to be empty.

  Second, did you compile Wien2k with -traceback in the
 Compiler
  options
  line?  If not, you need to add it, recompile, and run
 the scf
  again to
  try to get more information on why lapw2 crashed.

  On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

  Dear Dr Gavin

  raja at ubuntu://home/raja/work/Cu$ cat lapw2* .error

2,'Cu.nsh','unknown','formatted',0
3,'Cu.in1',   'unknown','formatted',0
4,'Cu.inso',   'unknown','formatted',0
5,'Cu.in2',   'old','formatted',0
6,'Cu.output2','unknown','formatted',0
7,'Cu.vorb','unknown','formatted',0
8,'Cu.clmval','unknown','formatted',0

  10,'./Cu.vector', 'unknown','unformatted',9000
  11,'Cu.weight','unknown','formatted',0
  13,'Cu.recprlist',  'unknown','unformatted',9000
  14,'Cu.kgen','unknown','formatted',0
  15,'Cu.tmp',   'unknown','unformatted',0
  16,'Cu.qtl',   'unknown','formatted',0
  17,'Cu.weightaver','unknown','formatted',0

  18,'Cu.vsp',   'old','formatted',0
  19,'Cu.vns',   'unknown','formatted',0
  20,'Cu.struct', 'old','formatted',0
  21,'Cu.scf2','unknown','formatted',0

  22,'Cu.rotlm',   'unknown','formatted',0
  23,'Cu.radwf',   'unknown','formatted',0
  26,'Cu.weigh',   'unknown','unformatted',0
  27,'Cu.weighdn',   'unknown','unformatted',0
  

[Wien] error in lapw2 - parallel

[Gavin Abo]

Your first post has:

lapw2 -p   -c   (11:23:12) running

I think you should have ran

x lapw2 -p -c

for a complex calculation

On 3/22/2013 1:50 AM, Peter Blaha wrote:
 Now you have an error message !!

 What is about   ls-als *error and their contant ?

 cat *.scf1  are there eigenvalues printed ???

 cat *.in2   how does this file look like ?

 On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Peter

 This is the error message

 raja at ubuntu://home/raja/work/Cu$ x lapw2 -p
 running LAPW2 in parallel mode
 FERMI - Error
 cp: cannot stat `.in.tmp': No such file or directory
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2para lapw2.def   failed
 raja at ubuntu://home/raja/work/Cu$
 Raja

 On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at 
 wrote:

 You do not even have   lapw2*.error  files (which should exist and
 be empty).

 What happens if you run:x lapw2 -pin a terminal ??


 On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Peter,

 Thanks for the response

 The error does not occur in sequential run

 we have 8 processor But I used only four

 I opened the following files All are empty

dstart.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

 With out parallel the job runs without  any error

 Just now I tried to run Co2FeSi
 Again I got the same error

 Regards
 Raja

 On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.__tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at wrote:

  My guess:

  Since this is such a short test calculation for a parallel
 run, the NFS
  might not have written all necessary files ??

  Does the error occur in a sequential run ?

  or if you use only   2 parallel jobs ??

  ls -als *errorwhich error files are not empty ??

  cat *.error   (without space !)


  On 03/22/2013 07:49 AM, Gavin Abo wrote:

  First, you entered the command incorrectly. There
 should be no
  space
  between the '*' and '.error'.  However, your lapw2
 error files still
  seem to be empty.

  Second, did you compile Wien2k with -traceback in the
 Compiler
  options
  line?  If not, you need to add it, recompile, and run
 the scf
  again to
  try to get more information on why lapw2 crashed.

  On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

  Dear Dr Gavin

  raja at ubuntu://home/raja/work/Cu$ cat lapw2* 
 .error

2,'Cu.nsh','unknown','formatted',0
3,'Cu.in1',   'unknown','formatted',0
4,'Cu.inso', 'unknown','formatted',0
5,'Cu.in2',   'old','formatted',0
 6,'Cu.output2','unknown','formatted',0
7,'Cu.vorb','unknown','formatted',0
8,'Cu.clmval','unknown','formatted',0

  10,'./Cu.vector', 'unknown','unformatted',9000
  11,'Cu.weight','unknown','formatted',0
  13,'Cu.recprlist', 'unknown','unformatted',9000
  14,'Cu.kgen', 'unknown','formatted',0
  15,'Cu.tmp', 'unknown','unformatted',0
  16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','formatted',0

  18,'Cu.vsp',   'old','formatted',0
  19,'Cu.vns',   'unknown','formatted',0
  20,'Cu.struct', 'old', 'formatted',0
  21,'Cu.scf2','unknown','formatted',0

  22,'Cu.rotlm',   'unknown', 'formatted',0
  23,'Cu.radwf',   'unknown', 'formatted',0
  26,'Cu.weigh',   

[Wien] error in lapw2 - parallel

[Peter Blaha]

Not really. The-c   switch is not mandatory and will be added 
automatically if inversion is not present in newer wien2k versions.

On 03/22/2013 08:54 AM, Gavin Abo wrote:
 Your first post has:

 lapw2 -p   -c   (11:23:12) running

 I think you should have ran

 x lapw2 -p -c

 for a complex calculation

 On 3/22/2013 1:50 AM, Peter Blaha wrote:
 Now you have an error message !!

 What is about   ls-als *error and their contant ?

 cat *.scf1  are there eigenvalues printed ???

 cat *.in2   how does this file look like ?

 On 03/22/2013 08:43 AM, Mathrubutham Rajagopalan wrote:
 Dear Dr Peter

 This is the error message

 raja at ubuntu://home/raja/work/Cu$ x lapw2 -p
 running LAPW2 in parallel mode
 FERMI - Error
 cp: cannot stat `.in.tmp': No such file or directory
 **  LAPW2 crashed!
 0.0u 0.0s 0:00.10 40.0% 0+0k 0+184io 0pf+0w
 error: command   /home/raja/wien2k/lapw2para lapw2.def   failed
 raja at ubuntu://home/raja/work/Cu$
 Raja

 On Fri, Mar 22, 2013 at 1:10 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at
 wrote:

 You do not even have   lapw2*.error  files (which should exist and
 be empty).

 What happens if you run:x lapw2 -pin a terminal ??


 On 03/22/2013 08:35 AM, Mathrubutham Rajagopalan wrote:

 Dear Dr Peter,

 Thanks for the response

 The error does not occur in sequential run

 we have 8 processor But I used only four

 I opened the following files All are empty

dstart.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw0.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_2.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_3.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_4.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_5.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_6.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1_7.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:59 lapw1.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
 8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

 With out parallel the job runs without  any error

 Just now I tried to run Co2FeSi
 Again I got the same error

 Regards
 Raja

 On Fri, Mar 22, 2013 at 12:45 PM, Peter Blaha
 pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at
 mailto:pblaha at theochem.__tuwien.ac.at
 mailto:pblaha at theochem.tuwien.ac.at wrote:

  My guess:

  Since this is such a short test calculation for a parallel
 run, the NFS
  might not have written all necessary files ??

  Does the error occur in a sequential run ?

  or if you use only   2 parallel jobs ??

  ls -als *errorwhich error files are not empty ??

  cat *.error   (without space !)


  On 03/22/2013 07:49 AM, Gavin Abo wrote:

  First, you entered the command incorrectly. There
 should be no
  space
  between the '*' and '.error'.  However, your lapw2
 error files still
  seem to be empty.

  Second, did you compile Wien2k with -traceback in the
 Compiler
  options
  line?  If not, you need to add it, recompile, and run
 the scf
  again to
  try to get more information on why lapw2 crashed.

  On 3/22/2013 12:35 AM, Mathrubutham Rajagopalan wrote:

  Dear Dr Gavin

  raja at ubuntu://home/raja/work/Cu$ cat lapw2*
 .error

2,'Cu.nsh','unknown','formatted',0
3,'Cu.in1',   'unknown','formatted',0
4,'Cu.inso', 'unknown','formatted',0
5,'Cu.in2',   'old','formatted',0
 6,'Cu.output2','unknown','formatted',0
7,'Cu.vorb','unknown','formatted',0
8,'Cu.clmval','unknown','formatted',0

  10,'./Cu.vector', 'unknown','unformatted',9000
  11,'Cu.weight','unknown','formatted',0
  13,'Cu.recprlist', 'unknown','unformatted',9000
  14,'Cu.kgen', 'unknown','formatted',0
  15,'Cu.tmp', 'unknown','unformatted',0
  16,'Cu.qtl',   'unknown','formatted',0
 17,'Cu.weightaver','unknown','formatted',0

  18,'Cu.vsp',   'old','formatted',0
  19,'Cu.vns',   'unknown','formatted',0
  20,'Cu.struct', 'old', 'formatted',0
  21,'Cu.scf2','unknown','formatted',0

 

[Wien] error in lapw2 - parallel

[Lyudmila Dobysheva]

22.03.2013 11:43, Mathrubutham Rajagopalan ?:
 lapw1  -p   -c  (11:23:10) starting parallel lapw1 at Mon Mar 24 11:23:10 IST 
 2003
  4 number_of_parallel_jobs  ubuntu(11) ubuntu(11) ubuntu(11) ubuntu(11) 
 ubuntu(1)
 ubuntu(1) ubuntu(1)Summary of lapw1para:
  ubuntu   k=11user=0  wallclock=11
 0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
 lapw2 -p   -c   (11:23:12) running LAPW2 in parallel mode **  LAPW2 crashed!
 0.0u 0.0s 0:00.11 45.4% 0+0k 0+184io 0pf+0w

1. In spite of zero error files after lapw1 it looks like it was not 
working:
  0.0u 0.0s 0:02.29 5.2% 0+0k 0+2040io 0pf+0w
There is no a sign of processors' work. Look attentively at the output 
of lapw1 *.scf1 and *.output1
Are they o'k? It looks like the job stopped in lapw1para, without 
actually making lapw1.
Check the file in directory  /home/raja/wien2k/ parallel_options 
 

I think in your case there should be like:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1

2. You have some remnants of previous iterations:
  8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 lcore.error
  8 -rw-rw-r-- 1 raja raja 0 Mar 24 11:55 mixer.error

Make a fresh directory and do one cycle in it.

3. Make in terminal the commands by hand and send us the output
x lapw0
x lapw1 -c -p
x lapw2 -c -p

Best wishes
Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] error in lapw2 - parallel

[Lyudmila Dobysheva]

The order of your actions should be another:
1. Make a fresh directory.

2. Make in terminal the commands by hand
x lapw0
x lapw1 -c -p
x lapw2 -c -p

and send us the output in terminal and error files if nonzero

3. Check the output of lapw1: *.scf1 and *.output1

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

Hello Dear

This is the output in terminal after lapw2

raja at ubuntu://home/raja/work/Cu$ x lapw2 -c -p
running LAPW2 in parallel mode
FERMI - Error
cp: cannot stat `.in.tmp': No such file or directory
**  LAPW2 crashed!
0.0u 0.0s 0:00.11 45.4% 0+0k 96+184io 9pf+0w
error: command   /home/raja/wien2k/lapw2cpara -c lapw2.def   failed
raja at ubuntu://home/raja/work/Cu$ ls -x

There is no scf1 and output1 files after running lapw1

Regards

Raja

On Fri, Mar 22, 2013 at 2:48 PM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:

 The order of your actions should be another:
 1. Make a fresh directory.


 2. Make in terminal the commands by hand
 x lapw0
 x lapw1 -c -p
 x lapw2 -c -p

 and send us the output in terminal and error files if nonzero

 3. Check the output of lapw1: *.scf1 and *.output1


 Best wishes
   Lyudmila Dobysheva
 --**--**--
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --**--**--
 Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
 E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/**view/25/103/lang,english/http://fti.udm.ru/content/view/25/103/lang,english/
 --**--**--


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 Wien at zeus.theochem.tuwien.ac.**at Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wienhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien




-- 
*
Dr M.Rajagopalan
Emeritus Scientist (CSIR)
Crystal Growth Center20 6th Main Road
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Chennai 600 025 Chennai 600 044
Phone #  22213023 (R)
 22359208 (O)
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[Wien] error in lapw2 - parallel

[Mathrubutham Rajagopalan]

I am waiting for your reply
Raja

Sent from my iPad

On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:

 The order of your actions should be another:
 1. Make a fresh directory.

 2. Make in terminal the commands by hand
 x lapw0
 x lapw1 -c -p
 x lapw2 -c -p

 and send us the output in terminal and error files if nonzero

 3. Check the output of lapw1: *.scf1 and *.output1

 Best wishes
  Lyudmila Dobysheva
 --
 Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
 426001 Izhevsk, ul.Kirova 132
 RUSSIA
 --
 Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
 E-mail: lyu at ftiudm.ru
lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
 Skype:  lyuka17 (home), lyuka18 (office)
 http://fti.udm.ru/content/view/25/103/lang,english/
 --


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] error in lapw2 - parallel

[McDermott Eamon John Gordon]

I recommend checking for NaN's in your Cu.scf0 file.

This behaviour looks similar to what I've seen before in some cases when
using the broken FFT library in the early 12.1 release. It can be fixed
for the serial mode lapw0 by adding -DFFTW3 or -DFFTW2 to FOPT and
linking to an fftw in R_LIBS. 

-- 
Eamon McDermott, M.Sc.
Institute of Materials Chemistry, TU Wien
eamon.mcdermott at tuwien.ac.at
Office: +43 (1) 58801-165304
Scheduling: http://doodle.com/eamon.mcdermott


On Fri, 2013-03-22 at 08:41 -0400, Mathrubutham Rajagopalan wrote:
 I am waiting for your reply
 Raja
 
 Sent from my iPad
 
 On Mar 22, 2013, at 5:21 AM, Lyudmila Dobysheva lyuka17 at mail.ru wrote:
 
  The order of your actions should be another:
  1. Make a fresh directory.
 
  2. Make in terminal the commands by hand
  x lapw0
  x lapw1 -c -p
  x lapw2 -c -p
 
  and send us the output in terminal and error files if nonzero
 
  3. Check the output of lapw1: *.scf1 and *.output1
 
  Best wishes
   Lyudmila Dobysheva
  --
  Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
  426001 Izhevsk, ul.Kirova 132
  RUSSIA
  --
  Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
  E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
  Skype:  lyuka17 (home), lyuka18 (office)
  http://fti.udm.ru/content/view/25/103/lang,english/
  --
 
 
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 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] error in lapw2 - parallel

[Lyudmila Dobysheva]

22.03.2013 13:38, Mathrubutham Rajagopalan wrote:
 There is no scf1 and output1 files after running lapw1

This means that lapw1 already does not work.
So, again,
1. Check the file in directory  /home/raja/wien2k/ parallel_options
there should be like:
setenv USE_REMOTE 0
setenv MPI_REMOTE 0
setenv WIEN_GRANULARITY 1

Send us what is this file in your case

 1. Make a fresh directory.
 2. Make in terminal the commands by hand
 x lapw0
 x lapw1 -c -p
 and send us the output in terminal and error files if nonzero
 3.Look at output of lapw0, error file of lapw0 and send us if it is under 
question.

Best wishes
   Lyudmila Dobysheva
--
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
RUSSIA
--
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
 lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
Skype:  lyuka17 (home), lyuka18 (office)
http://fti.udm.ru/content/view/25/103/lang,english/
--

[Wien] error in LAPW2

[Peter Blaha]

It cannot calculate the fermi energy.

Check case.scf1

a) Something went wrong previously (wrong input, diverging scf) -- no 
reasonable eigenvalues

b) Emax is too low in case.in1  (not enough eigenvalues)

c) change Fermi method (TEMPS 0.002 instead of TETRA in case.in2)

d) use more k-points 


On 03/12/2013 07:56 AM, ber moh wrote:
 Dear all:
  My program stopped at lapw2 and an error message was printed into
 lapw2.error:

 Error in LAPW2
   'FERMI' - EFERMI OUT OF ENERGY RANGE
   'FERMI' - STOP IN EFI
   'FERMI' - ENERGY OF LOWER BOUND :  -9.01157
   'FERMI' - NUMBER OF STATES AT THE LOWER BOUND   :   0.0
   'FERMI' - ENERGY OF UPPER BOUND :   3.01201
   'FERMI' - NUMBER OF STATES AT THE UPPER BOUND   : 340.0
   'FERMI' - ADD  340.0
   'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335*
   'FERMI' - NOS **

 What does this mean?


 Best regards




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-- 

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--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/
--

[Wien] error in LAPW2

[ber moh]

?
Dear all:
My program stopped at lapw2 and an error message was printed into 
lapw2.error:
Error in LAPW2
?'FERMI' - EFERMI OUT OF ENERGY RANGE
?'FERMI' - STOP IN EFI
?'FERMI' - ENERGY OF LOWER BOUND :? -9.01157? 
?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND?? :?? 0.0? 
?'FERMI' - ENERGY OF UPPER BOUND :?? 3.01201? 
?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND?? : 340.0? 
?'FERMI' - ADD? 340.0 
?'FERMI' - SOS 0.3380.5930.3530.5240.2010.3430.4200.6810.335* 
?'FERMI' - NOS **??? 

What does this mean?
??? 

Best regards
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[Wien] error in lapw2

[ben amara imen]

Hello
Thank you for your response

But iso want to khnow what means TEMP?? , i searched in wien's guide but i
don't found its signification
To solve my problem , i try to replace TETRA by TEMP in in2c.file
(mentioned below) .This's right??? and this is what you want to say ??
can you help me please and thanks in advance



TOT (TOT,FOR,QTL,EFG,FERMI)
 -15.0 102.0 0.50 0.05EMIN, NE, ESEPERMIN, ESEPER0
TEMP0.000  (GAUSS,ROOT,TEMP,TETRA,ALL  eval)
  0 0  4 0  4 4  6 0  6 4 -3 2
  0 0  2 0 -3 2  4 0  4 4 -5 2  6 0  6 4
  0 0  1 0  2 0  3 0  3 3  4 0  4 3  5 0  5 3  6 0  6 3  6 6
 12.00  GMAX
NOFILEFILE/NOFILE  write recprlist
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[Wien] Error in LAPW2

[sufyan]

Dears developers and users

  i run WIEN2K (11.1) for my case and it has converged successfully the sfc
using the commands Manually ,but when i want calculate the DOS either
using w2web or the commands
i have this
  Error in LAPW2
 'LAPW2' - can't open unit: 18

 'LAPW2' -filename: aflamno3-2.vsp

 'LAPW2' -  status: old  form: forma

i need any suggestions for treat this problem
 thanks
sufyan naji
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[Wien] error in lapw2

[Stefaan Cottenier]

 It does give out the EFG results. It's so fast because I am just   
 trying a very simple example, Indium. To calculate the EFG, can I   
 just run lapw2 alone or do I need run SCF first? Thank you for your   
 help.

Of course you have to do the scf cycle first. This is like asking: in  
order to wake up in the morning, do I have to fall asleep first? ;-)

Stefaan


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