Re: [Pw_forum] problem with bands.x

[Abdullah N. Albarakati]

Dear Paolo Giannozzi,

Thank you very much,

I have downloaded espresso-5.0.2-5.0.3.diff and then I run the following 
command line

> patch -p1 < espresso-5.0.2-5.0.3.diff

the response is in the attached file

Thank you very much



From: pw_forum-boun...@pwscf.org [pw_forum-boun...@pwscf.org] on behalf of 
Paolo Giannozzi [p.gianno...@gmail.com]
Sent: Wednesday, September 21, 2016 10:03 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] problem with bands.x

It was fixed more than 3 years ago: 
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=128

Paolo

On Wed, Sep 21, 2016 at 8:26 PM, Abdullah N. Albarakati 
<anbarak...@uqu.edu.sa<mailto:anbarak...@uqu.edu.sa>> wrote:
Dear experts,

I want to calculate bans structure for a system having 80 atoms.  I run a scf 
and bands calculations and then UI used bands.x .  The output of bands.x is 
below

" Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 1 processors

 %%
 Error in routine bands (1):
 gamma_only case not implemented
 %%

 stopping ..."

What is the wrong ?

The three input files are attached,

Thank you in advance

Abdullah





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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222




This email and any files transmitted with it are confidential and intended 
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liability for any damage caused by any virus transmitted by this email.


results_to_fix_QE502
Description: results_to_fix_QE502
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Re: [Pw_forum] problem with bands.x

[Paolo Giannozzi]

It was fixed more than 3 years ago:
http://qe-forge.org/gf/project/q-e/frs/?action=FrsReleaseView_id=128

Paolo

On Wed, Sep 21, 2016 at 8:26 PM, Abdullah N. Albarakati <
anbarak...@uqu.edu.sa> wrote:

> Dear experts,
>
> I want to calculate bans structure for a system having 80 atoms.  I run a
> scf and bands calculations and then UI used bands.x .  The output of
> bands.x is below
>
> " Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39
>
>  This program is part of the open-source Quantum ESPRESSO suite
>  for quantum simulation of materials; please cite
>  "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>   URL http://www.quantum-espresso.org;,
>  in publications or presentations arising from this work. More details
> at
>  http://www.quantum-espresso.org/quote.php
>
>  Parallel version (MPI), running on 1 processors
>
>  %%%
> %%%
>  Error in routine bands (1):
>  gamma_only case not implemented
>  %%%
> %%%
>
>  stopping ..."
>
> What is the wrong ?
>
> The three input files are attached,
>
> Thank you in advance
>
> Abdullah
>
>
>
> --
>
> This email and any files transmitted with it are confidential and intended
> solely for the use of the individual or entity to whom they are addressed.
> If you have received this email in error please notify Email System
> Administrator (e_ad...@uqu.edu.sa ) . Please note that any views or
> opinions presented in this email are solely those of the author and do not
> necessarily represent those of the Umm Al-Qura University. Finally, the
> recipient should check this email and any attachments for the presence of
> viruses. The Information Technology and Technical Support Center of Umm
> Al-Qura University accepts no liability for any damage caused by any virus
> transmitted by this email.
>
> ___
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> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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[Pw_forum] problem with bands.x

[Abdullah N. Albarakati]

Dear experts,

I want to calculate bans structure for a system having 80 atoms.  I run a scf 
and bands calculations and then UI used bands.x .  The output of bands.x is 
below

" Program BANDS v.5.0.2 (svn rev. 9392) starts on 21Sep2016 at 21: 3:39

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
  URL http://www.quantum-espresso.org;,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote.php

 Parallel version (MPI), running on 1 processors

 %%
 Error in routine bands (1):
 gamma_only case not implemented
 %%

 stopping ..."

What is the wrong ?

The three input files are attached,

Thank you in advance

Abdullah





This email and any files transmitted with it are confidential and intended 
solely for the use of the individual or entity to whom they are addressed. If 
you have received this email in error please notify Email System Administrator 
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this email are solely those of the author and do not necessarily represent 
those of the Umm Al-Qura University. Finally, the recipient should check this 
email and any attachments for the presence of viruses. The Information 
Technology and Technical Support Center of Umm Al-Qura University accepts no 
liability for any damage caused by any virus transmitted by this email.


ZovZu2-BAND.in
Description: ZovZu2-BAND.in


ZovZu2-bandsx.in
Description: ZovZu2-bandsx.in


ZovZu2-SCF.in
Description: ZovZu2-SCF.in
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[Pw_forum] problem with bands.x

[Paolo Giannozzi]

On Sun, 2013-04-14 at 20:25 +0100, mwonga patrick wrote:

> Try QE_5.0.1

definitely not a good idea. This problem has been mentioned many
times in this mailing list and has been fixed in the released
patches. It can be fixed by just moving one line after the 
namelist reading
> 
> __
P.
> From: raha khalili ; 
> To: ; 
> Subject: [Pw_forum] problem with bands.x 
> Sent: Sun, Apr 14, 2013 6:58:42 PM 
> 
> 
> Dear all
> 
> I am a new user of Quantum Espresso-5.0.2. When I run "bands.x <
> bands.in > bands.out", I receive the massage of: " Error in routine
> bands (1):
> gamma_only case not implemented" at output file.
> My input file is : 
>prefix = 'Si'
> 
>outdir = './'
>filband = 'bands.dat'
>/
> It is very kind of you to help me.
> 
> -- 
> 
> Khadije Khalili
> PhD Student of Solid-State Physics
>  
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problem with bands.x

[raha khalili]

Dear all

I am a new user of Quantum Espresso-5.0.2. When I run "*bands.x <
bands.in> bands.out
*", I receive the massage of: " *Error in routine bands (1):
gamma_only case not implemented"* at output file.
My input file is : 
   prefix = 'Si'
   outdir = './'
   filband = 'bands.dat'
   /
It is very kind of you to help me.

-- 
Khadije Khalili
PhD Student of Solid-State Physics
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[Pw_forum] problem with bands.x

[mwonga patrick]

Try QE_5.0.1

Sent from Yahoo! Mail on Android

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[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear Dr. Paolo Giannozzi

Thank you for fixing this issue. After checking the make.sys file
absolutely the same is found and corrected now. Now it is doing well for me.


On Fri, Apr 5, 2013 at 4:23 PM, Paolo Giannozzi wrote:

> On Fri, 2013-04-05 at 14:31 +0530, Krishna chaitanya wrote:
>
> > configure:3970: WARNING: parallel compiler mpif90 uses gfortran, but
> > serial compiler ifort was detected
> > configure:3972: WARNING: assuming F90=gfortran, discarding ifort
>
> so it's compiled with gfortran, not intel. Recently I have heard about
> a potential problem with gfortran+MKL that might explain your error.
> Go into the make.sys file, locate line starting with "BLAS_LIBS".
> If it looks like this:
> BLAS_LIBS  =   -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
> change it as follows
> BLAS_LIBS  =   -lmkl_gf_lp64  -lmkl_sequential -lmkl_core
> remove all executable (*.x) files, recompile
>
> P.
> --
>  Paolo Giannozzi, Dept. Chemistry,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear Dr. Paolo Giannozzi

The following lines are found in config.log file.

*configure:3970: WARNING: parallel compiler mpif90 uses gfortran, but
serial compiler ifort was detected*
*configure:3972: WARNING: assuming F90=gfortran, discarding ifort*

In my earlier post I have mentioned about ifort only for the basic
information about compilers environment which I have.
I could able to run pp.x for charge density calculation for the same
example (silicon).


On Fri, Apr 5, 2013 at 1:57 PM, Paolo Giannozzi wrote:

> On Thu, 2013-04-04 at 15:02 +0530, Krishna chaitanya wrote:
>
>
> > PWSCF version 5.0 compiled with intel fortran 12.1.6 version,
> > gfortran 4.7.2
>
> compiled with two different compilers at the same time?
> Anyway: there is nothing wrong in the example, I cannot
> reproduce the behavior you describe
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x

[Paolo Giannozzi]

On Fri, 2013-04-05 at 14:31 +0530, Krishna chaitanya wrote:

> configure:3970: WARNING: parallel compiler mpif90 uses gfortran, but
> serial compiler ifort was detected
> configure:3972: WARNING: assuming F90=gfortran, discarding ifort

so it's compiled with gfortran, not intel. Recently I have heard about
a potential problem with gfortran+MKL that might explain your error.
Go into the make.sys file, locate line starting with "BLAS_LIBS". 
If it looks like this:
BLAS_LIBS  =   -lmkl_intel_lp64  -lmkl_sequential -lmkl_core
change it as follows
BLAS_LIBS  =   -lmkl_gf_lp64  -lmkl_sequential -lmkl_core
remove all executable (*.x) files, recompile

P.
-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear Pandey

Thank you for your post. I even tried to increase ecutwfc upto 50Ry and
nbnd=16 but failed and got the same error.


On Thu, Apr 4, 2013 at 9:36 PM, Bramha Pandey wrote:

> You may be try with incresing the ecut cuoff  value in your input file, it
> may be around 18Ry and incresed it upto approx 35  Ry, if it works then see
> the reason for that increased value of this ecut cutoff.
>
>
> On Thu, Apr 4, 2013 at 3:49 PM, Krishna chaitanya <
> krishnachaitanya.gunturu at gmail.com> wrote:
>
>> Dear Prof.  Paolo Giannozzi
>>
>> My sincere apologies for the incomplete details about my issue. I am
>> using PWSCF version 5.0 compiled with intel fortran 12.1.6 version,
>> gfortran 4.7.2 and mpich 3.0.2 environment.
>>
>> When I am trying to do band structure calculation according to webpage  *
>> http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz *I am
>> getting the following error for silicon case.
>>
>> *Program received signal SIGSEGV: Segmentation fault - invalid memory
>> reference.*
>> *
>> *
>> *Backtrace for this error:*
>> *#0  0x2B8949244F27*
>> *#1  0x2B89492454F4*
>> *#2  0x3D036302CF*
>> *#3  0x2B894A53B270*
>> *#4  0x2B894825748C*
>> *#5  0x2B89473DC47D*
>> *#6  0x411782 in cgracsc_ at cgracsc.f90:67*
>> *#7  0x4084D8 in punch_band_ at bands.f90:331*
>> *#8  0x40951E in do_bands at bands.f90:112*
>> *
>> *
>> *[1]+  Segmentation fault  ../bin/bands.x < bands.in > bands.out*
>>
>> Moreover nothing is written in bands.out and bands.dat files. I hope with
>> this information I will get solution for the above error.
>>
>>
>>
>> On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi > > wrote:
>>
>>> On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote:
>>>
>>> > Please suggest me how to solve this problem.
>>>
>>> please see page http://www.quantum-espresso.org/?page_id=26
>>> section "Reporting Bugs". There is no way anybody can suggest
>>> anything without a clear explanation of which exact operations
>>> have been done, on which version of the code, etc. etc.
>>>
>>> P.
>>>
>>> --
>>>  Paolo Giannozzi, Dept. Chemistry,
>>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>>  Phone +39-0432-558216, fax +39-0432-558222
>>>
>>> ___
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>
>>
>>
>>
>> --
>> With Best Regards
>>
>> Dr. G. Krishna Chaitanya
>> Assistant Professor
>> School of Chemical Sciences
>> SRTM University
>> Nanded-431 606
>> India.
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
> ___
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>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x

[Paolo Giannozzi]

On Thu, 2013-04-04 at 15:02 +0530, Krishna chaitanya wrote:


> PWSCF version 5.0 compiled with intel fortran 12.1.6 version, 
> gfortran 4.7.2 

compiled with two different compilers at the same time? 
Anyway: there is nothing wrong in the example, I cannot
reproduce the behavior you describe

P.

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear Prof.  Paolo Giannozzi

My sincere apologies for the incomplete details about my issue. I am using
PWSCF version 5.0 compiled with intel fortran 12.1.6 version, gfortran
4.7.2 and mpich 3.0.2 environment.

When I am trying to do band structure calculation according to webpage  *
http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz *I am
getting the following error for silicon case.

*Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.*
*
*
*Backtrace for this error:*
*#0  0x2B8949244F27*
*#1  0x2B89492454F4*
*#2  0x3D036302CF*
*#3  0x2B894A53B270*
*#4  0x2B894825748C*
*#5  0x2B89473DC47D*
*#6  0x411782 in cgracsc_ at cgracsc.f90:67*
*#7  0x4084D8 in punch_band_ at bands.f90:331*
*#8  0x40951E in do_bands at bands.f90:112*
*
*
*[1]+  Segmentation fault  ../bin/bands.x < bands.in > bands.out*

Moreover nothing is written in bands.out and bands.dat files. I hope with
this information I will get solution for the above error.



On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi wrote:

> On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote:
>
> > Please suggest me how to solve this problem.
>
> please see page http://www.quantum-espresso.org/?page_id=26
> section "Reporting Bugs". There is no way anybody can suggest
> anything without a clear explanation of which exact operations
> have been done, on which version of the code, etc. etc.
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear Prof.  Paolo Giannozzi

My sincere apologies for the incomplete details about my issue. I am using
PWSCF version 5.0 compiled with intel fortran 12.1.6 version, gfortran
4.7.2 and mpich 3.0.2 environment.

When I am trying to do band structure calculation according to webpage  *
http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz *I am
getting the following error for silicon case.

*Program received signal SIGSEGV: Segmentation fault - invalid memory
reference.*
*
*
*Backtrace for this error:*
*#0  0x2B8949244F27*
*#1  0x2B89492454F4*
*#2  0x3D036302CF*
*#3  0x2B894A53B270*
*#4  0x2B894825748C*
*#5  0x2B89473DC47D*
*#6  0x411782 in cgracsc_ at cgracsc.f90:67*
*#7  0x4084D8 in punch_band_ at bands.f90:331*
*#8  0x40951E in do_bands at bands.f90:112*
*
*
*[1]+  Segmentation fault  ../bin/bands.x < bands.in > bands.out*

Moreover nothing is written in bands.out and bands.dat files. I hope with
this information I will get solution for the above error.



On Wed, Apr 3, 2013 at 6:49 PM, Paolo Giannozzi wrote:

> On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote:
>
> > Please suggest me how to solve this problem.
>
> please see page http://www.quantum-espresso.org/?page_id=26
> section "Reporting Bugs". There is no way anybody can suggest
> anything without a clear explanation of which exact operations
> have been done, on which version of the code, etc. etc.
>
> P.
>
> --
>  Paolo Giannozzi, Dept. Chemistry,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x

[Paolo Giannozzi]

On Wed, 2013-04-03 at 11:22 +0530, Krishna chaitanya wrote:

> Please suggest me how to solve this problem.

please see page http://www.quantum-espresso.org/?page_id=26
section "Reporting Bugs". There is no way anybody can suggest
anything without a clear explanation of which exact operations 
have been done, on which version of the code, etc. etc.

P.

-- 
 Paolo Giannozzi, Dept. Chemistry, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problem with bands.x

[Krishna chaitanya]

Dear forum members

Before going to band structurecalculation of actual system, I wanted to try
some tutorials and found example at *
http://people.sissa.it/~degironc/QE-Tutorial/examples_pwscf_ex.tgz*
*
*
The first few steps went smoothly for silicon. But when I tried for bands.x
it is showing the following error message without adding single line to
bands.out.

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

Backtrace for this error:
#0  0x2B8949244F27
#1  0x2B89492454F4
#2  0x3D036302CF
#3  0x2B894A53B270
#4  0x2B894825748C
#5  0x2B89473DC47D
#6  0x411782 in cgracsc_ at cgracsc.f90:67
#7  0x4084D8 in punch_band_ at bands.f90:331
#8  0x40951E in do_bands at bands.f90:112

[1]+  Segmentation fault  ../bin/bands.x < bands.in > bands.out

Please suggest me how to solve this problem.

-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x and iotk

[Krishna chaitanya]

Dear Prof. Paolo

Could you please tell me the gfortran version?


On Thu, Mar 21, 2013 at 2:23 AM, Paolo Giannozzi
wrote:

> On Wed, 2013-03-20 at 18:00 +0530, Krishna chaitanya wrote:
>
> > Sorry to post the same message again. But even gfortran version 4.7.2
> > is also giving same error with iotk. Can anybody suggest me the
> > appropriate combination of compilers (with version numbers) for PWSCF
> > v5.0?
>
> the following works for me:
>
> $ ifort -V
> Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on
> Intel(R) 64, Version 12.0.2.137 Build 20110112
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x and iotk

[Paolo Giannozzi]

On Wed, 2013-03-20 at 18:00 +0530, Krishna chaitanya wrote:

> Sorry to post the same message again. But even gfortran version 4.7.2
> is also giving same error with iotk. Can anybody suggest me the
> appropriate combination of compilers (with version numbers) for PWSCF
> v5.0?

the following works for me:

$ ifort -V
Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on
Intel(R) 64, Version 12.0.2.137 Build 20110112

P.

-- 
Paolo Giannozzi, Dept. Chemistry, 
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222 

[Pw_forum] problem with bands.x and iotk

[Krishna chaitanya]

Dear forum members

Sorry to post the same message again. But even gfortran version 4.7.2 is
also giving same error with iotk. Can anybody suggest me the appropriate
combination of compilers (with version numbers) for PWSCF v5.0?


On Wed, Mar 13, 2013 at 6:41 PM, Ali KACHMAR  wrote:

>
> > From: giannozz at democritos.it
> > To: pw_forum at pwscf.org
> > Date: Fri, 30 Nov 2012 12:48:55 +0100
> > Subject: Re: [Pw_forum] ERROR IN: iotk_scan_end (iotk_scan.f90:241)
>
> >
> > On Fri, 2012-11-30 at 16:27 +0530, Bramha Pandey wrote:
> >
> > > # FROM IOTK LIBRARY, VERSION 1.2.0
> > > # UNRECOVERABLE ERROR (ierr=1)
> > > # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> >
> > as mentioned no less than 1001 times: this is almost invariably a
> > gfortran bug. The only solution is to upgrade the compiler.
> >
> > P.
> > --
> > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> >
>
> --
> Date: Wed, 13 Mar 2013 17:35:12 +0530
> From: krishnachaitanya.gunturu at gmail.com
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] problem with bands.x and iotk
>
>
> Dear Users
>
> When I am trying to get band structure of example file for si (
> http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in
> nscf step I am getiing this problem.
>
> [scs1 at srtmun examples_pwscf_ex]$ pw.x si.nscf.out &
> [1] 8096
> [scs1 at srtmun examples_pwscf_ex]$
> 
> # FROM IOTK LIBRARY, VERSION 1.2.0
> # UNRECOVERABLE ERROR (ierr=1)
> # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> # CVS Revision: 1.23
> # foundl
> # ERROR IN: iotk_close_read (iotk_files.f90:746)
> # CVS Revision: 1.20
>
> 
> application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
>
> [1]+  Exit 1  pw.x < si.nscf.in > si.nscf.out
> [scs1 at srtmun examples_pwscf_ex]$
>
>
> From forum searching, I found that it is due to mismatch of compiler
> version and latest version of compilers will solve this issue. I have
> compiled espresso-5.0-GPU on CentOS release 5.5 by using
> intel-composer_xe_2013.1.117 vesion with gfortan-4.1.2 as secondary
> compiler. But still I am getting this problem.
>
> Can anybody suggest something to overcome this problem?
>
>
> --
> With Best Regards
>
> Dr. G. Krishna Chaitanya
> Assistant Professor
> School of Chemical Sciences
> SRTM University
> Nanded-431 606
> India.
>
> ___ Pw_forum mailing list
> Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x and iotk

[Krishna chaitanya]

Dear Users

When I am trying to get band structure of example file for si (
http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in nscf
step I am getiing this problem.

[scs1 at srtmun examples_pwscf_ex]$ pw.x si.nscf.out &
[1] 8096
[scs1 at srtmun examples_pwscf_ex]$

# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_scan_end (iotk_scan.f90:241)
# CVS Revision: 1.23
# foundl
# ERROR IN: iotk_close_read (iotk_files.f90:746)
# CVS Revision: 1.20

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

[1]+  Exit 1  pw.x < si.nscf.in > si.nscf.out
[scs1 at srtmun examples_pwscf_ex]$


>From forum searching, I found that it is due to mismatch of compiler
version and latest version of compilers will solve this issue. I have
compiled espresso-5.0-GPU on CentOS release 5.5 by using
intel-composer_xe_2013.1.117 vesion with gfortan-4.1.2 as secondary
compiler. But still I am getting this problem.

Can anybody suggest something to overcome this problem?


-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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[Pw_forum] problem with bands.x and iotk

[Ali KACHMAR]

> From: giannozz at democritos.it
> To: pw_forum at pwscf.org
> Date: Fri, 30 Nov 2012 12:48:55 +0100
> Subject: Re: [Pw_forum] ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> 
> On Fri, 2012-11-30 at 16:27 +0530, Bramha Pandey wrote:
> 
> > # FROM IOTK LIBRARY, VERSION 1.2.0
> > # UNRECOVERABLE ERROR (ierr=1)
> > # ERROR IN: iotk_scan_end (iotk_scan.f90:241)
> 
> as mentioned no less than 1001 times: this is almost invariably a
> gfortran bug. The only solution is to upgrade the compiler. 
> 
> P.
> -- 
> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
> 

Date: Wed, 13 Mar 2013 17:35:12 +0530
From: krishnachaitanya.gunt...@gmail.com
To: pw_forum at pwscf.org
Subject: [Pw_forum] problem with bands.x and iotk

Dear Users
When I am trying to get band structure of example file for si 
(http://www.vlab.msi.umn.edu/events/download/tutorial_pwscf_ex.pdf), in nscf 
step I am getiing this problem.

[scs1 at srtmun examples_pwscf_ex]$ pw.x si.nscf.out &[1] 
8096[scs1 at srtmun examples_pwscf_ex]$ 

# FROM IOTK LIBRARY, VERSION 1.2.0# UNRECOVERABLE ERROR (ierr=1)# ERROR IN: 
iotk_scan_end (iotk_scan.f90:241)# CVS Revision: 1.23 # foundl# ERROR IN: 
iotk_close_read (iotk_files.f90:746)
# CVS Revision: 1.20 
application
 called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

[1]+  Exit 1  pw.x < si.nscf.in > si.nscf.out[scs1 at srtmun 
examples_pwscf_ex]$ 

>From forum searching, I found that it is due to mismatch of compiler version 
>and latest version of compilers will solve this issue. I have compiled 
>espresso-5.0-GPU on CentOS release 5.5 by using intel-composer_xe_2013.1.117 
>vesion with gfortan-4.1.2 as secondary compiler. But still I am getting this 
>problem.

Can anybody suggest something to overcome this problem?

-- 
With Best Regards

Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences

SRTM University
Nanded-431 606
India.



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[Pw_forum] problem with bands.x ver. 4.3.1

[mike at.]

Have you tried this:
in bands.in file. add no_overlap = true,


On Sun, Aug 14, 2011 at 11:02 AM,  wrote:

> Dear All,
> Please find in the attachment two band structures for graphene. Two inputs
> for them are the same. The only difference is  in the QES version. It seems
> that bands.x in QSE version 4.3.1 does not work properly. But the plot with
> version 4.2 is the same as reported plots for graphene in literature.
> Would you please let we know what is the problem?
>
> regards
> Fariba Nazari
> IASBS
>
>
>
>
>
>
>
> --
> This message has been scanned for viruses and
> dangerous content by *MailScanner* , and is
> believed to be clean.
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>


-- 
M. O. ATAMBO
mikeat4999 at gmail.com
student, computational material science group
Chepkoilel university college.
Department of Physics
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[Pw_forum] problem with bands.x ver. 4.3.1

[naz...@iasbs.ac.ir]

Dear All,
Please find in the attachment two band structures
for graphene. Two inputs for them are the same. The only difference is
?in the QES version. It seems that bands.x in QSE version 4.3.1 does
not work properly. But the plot with version 4.2 is the same as reported
plots for graphene in literature. 
Would you please let we know what
is the problem?

regards
Fariba Nazari
IASBS 


?


?

?

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