[Pw_forum] QE in Parallel error

2016-06-20 Thread Mohammad Raihan Miah 
Hi all,

I am doing simulation on Quantum Espresso 5.3.0. During parallel
computation I got the following error in my output file.

---
Primary job  terminated normally, but 1 process returned
a non-zero exit code.. Per user-direction, the job has been aborted.
---
--
mpirun detected that one or more processes exited with non-zero status,
thus causing
the job to be terminated. The first process to do so was:

  Process name: [[13624,1],2]
  Exit code:28

I am using mpirun to do the parallel simulation. But I got np number of
simulation (np is the number of processor I am using) though I use nk and
other parameters.

I got the following line in my output too for np times.

Serial multi-threaded version, running on1 processor cores

Also in the error file I got the following errors:

forrtl; no such file or directory
forrtl severe (28) close error
forrtl severe (78) Sigterm kill error

Could anyone help me in this regard?

Thanks in advance.

-- 
Mohammad Abu Raihan Miah
PhD Student
Department of Electrical and Computer Engineering (ECE)

University of California, San Diego 
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

2016-06-20 Thread Sean A. Fischer, Contractor 
That is the code around line 68 in PW/src/gen_us_dj.f90
From my run, iig had a value of 1110073208 for ig and ik equal to 1.
So it appears igk_k may not be getting properly initialized.

---
Sean A. Fischer, PhD
Contractor, Code 6189 
Theoretical Chemistry Section
Naval Research Laboratory
Office: (202) 404-0582

> On Jun 20, 2016, at 2:38 PM, Paolo Giannozzi  wrote:
> 
> Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this?
>  do ig = 1, npw
> iig = igk_k(ig,ik)
> gk (1,ig) = xk (1, ik) + g(1, iig)
> If so, print the value of "iig". Does it look suspicious?
> 
> Paolo
> 
> On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor
>  wrote:
>> Dear all,
>> 
>> I have not been successful in getting the NMR benzene example with USPPs to
>> run. The NCPP version runs without issue, and the SCF portion of the USPP
>> version also runs without issue. The GIPAW calculation always crashes and
>> reports an invalid memory reference:
>> 
>> Backtrace for this error:
>> #0  0x2B8DCFF10467
>> #1  0x2B8DCFF10AAE
>> #2  0x2B8DD0BBE64F
>> #3  0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68
>> #4  0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323
>> #5  0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470
>> #6  0x4030D7 in gipaw_main at gipaw_main.f90:157
>> 
>> I am working with QE v5.4.0 and the latest svn version of GIPAW (checked out
>> June 20, 2016), and the error even occurs when I build a serial version with
>> all QE-internal libraries (FFT, blas, lapack). My compiler is gfortran
>> v4.8.5. I unfortunately don’t have access to a different compiler right now
>> to check if the error is compiler dependent. Any assistance on this problem
>> would be greatly appreciated.
>> 
>> Best,
>> Sean
>> ---
>> Sean A. Fischer, PhD
>> Contractor, Code 6189
>> Theoretical Chemistry Section
>> Naval Research Laboratory
>> Office: (202) 404-0582
>> 
>> 
>> ___
>> Pw_forum mailing list
>> 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
> 
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Invalid memory reference with GIPAW and USPPs

2016-06-20 Thread Paolo Giannozzi 
Uhm ... Does PW/src/gen_us_dj.f90 around line 68 look like this?
  do ig = 1, npw
 iig = igk_k(ig,ik)
 gk (1,ig) = xk (1, ik) + g(1, iig)
If so, print the value of "iig". Does it look suspicious?

Paolo

On Mon, Jun 20, 2016 at 7:25 PM, Sean A. Fischer, Contractor
 wrote:
> Dear all,
>
> I have not been successful in getting the NMR benzene example with USPPs to
> run. The NCPP version runs without issue, and the SCF portion of the USPP
> version also runs without issue. The GIPAW calculation always crashes and
> reports an invalid memory reference:
>
> Backtrace for this error:
> #0  0x2B8DCFF10467
> #1  0x2B8DCFF10AAE
> #2  0x2B8DD0BBE64F
> #3  0x47ACD0 in gen_us_dj_ at gen_us_dj.f90:68
> #4  0x42BFC0 in paramagnetic_correction_aug_ at nmr_routines.f90:323
> #5  0x41A58E in suscept_crystal_inner_qzero at suscept_crystal.f90:470
> #6  0x4030D7 in gipaw_main at gipaw_main.f90:157
>
> I am working with QE v5.4.0 and the latest svn version of GIPAW (checked out
> June 20, 2016), and the error even occurs when I build a serial version with
> all QE-internal libraries (FFT, blas, lapack). My compiler is gfortran
> v4.8.5. I unfortunately don’t have access to a different compiler right now
> to check if the error is compiler dependent. Any assistance on this problem
> would be greatly appreciated.
>
> Best,
> Sean
> ---
> Sean A. Fischer, PhD
> Contractor, Code 6189
> Theoretical Chemistry Section
> Naval Research Laboratory
> Office: (202) 404-0582
>
>
> ___
> Pw_forum mailing list
> 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

___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Zn PBE PAW pseudopotential download

2016-06-20 Thread Abolore Musari 
Dear Giovanni
Thanks so much l got exactly what l needed God bless u sir

Musari A.A
Moshood Abiola Polytechnic,
Abeokuta,
Tel no: +2348033974755 +2348182579380
On Jun 20, 2016 14:09, "Giovanni Cantele" 
wrote:

> Users writing to this forum are usually kindly requested to include their
> signature and affiliation. This being said,
> you can download PSlibrary 1.0.0, that is a quantum-espresso related
> library of pseudo potentials
> http://www.qe-forge.org/gf/project/pslibrary/
> containing input files for pseudo potential generation.
>
> After compiling/running the needed files you’ll find the
> pseudo Zn.pbe-spn-kjpaw_psl.1.0.0.UPF that should be what
> you are interested in.
>
> Giovanni
>
>
> On 20 Jun 2016, at 14:51, Abolore Musari  wrote:
>
> Dear Sir,
> I need pseudopotetial for Zn within Perdew-Burke-Enzerhof (PBE) with
> projected augmented wave (PAW) for quantum espresso package.
> I couldnt get it quantum-espresso. Org downloads.
> Thanks in anticipation of your favourable reply
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
>
> Giovanni Cantele, PhD
> CNR-SPIN
> c/o Dipartimento di Fisica
> Universita' di Napoli "Federico II"
> Complesso Universitario M. S. Angelo - Ed. 6
> Via Cintia, I-80126, Napoli, Italy
> e-mail: giovanni.cant...@spin.cnr.it
> Phone: +39 081 676910
> Skype contact: giocan74
>
> ResearcherID: http://www.researcherid.com/rid/A-1951-2009
> Web page: http://people.na.infn.it/~cantele
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Zn PBE PAW pseudopotential download

2016-06-20 Thread Abolore Musari 
Dear Sir,
I need pseudopotetial for Zn within Perdew-Burke-Enzerhof (PBE) with
projected augmented wave (PAW) for quantum espresso package.
I couldnt get it quantum-espresso. Org downloads.
Thanks in anticipation of your favourable reply
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Scalar or non-scalar Pseudopotential files in pwscf:Reg

2016-06-20 Thread Suresh A 
Respected Sir/Friends,
I have downloaded following pseudopotential
files for Ti and O from quantum espresso website. In the web site it is
written both are created using scalar relativistic method as written below.
  O.blyp-van_ak.UPF

Pseudopotential type: ULTRASOFT Method: Vanderbilt ultrasoft
Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr scalar relativistic

Ti.blyp-sp-van_ak.UPF

Pseudopotential type: ULTRASOFT
Method: Vanderbilt ultrasoft
Functional type: Becke-Lee-Yang-Parr (BLYP) exch-corr
Semi-core state in valence
scalar relativistic


But inside for Oxygen pseudopotential file it is written as " 0 The Pseudo
was generated with a Non-Relativistic Calculation". I am little bit
confused about this.
May I use these two files for TiO2 band structure calculation?

And one more thing is while I try to run the calculation I got the
following error for the above pseudopotential files
" task # 0
 from read_pseudo_nl : error # 6
 Reading pseudo file (qfunc)"

 I did see these things for the following Ti and O pseudopotential files.
X.pz-mt_fhi.UPF, X.pbe-mt_fhi.UPF


  Thanks


  With Regards,
A.Suresh,
Research Scholar,
Madurai Kamaraj University,
Madurai.
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] Plot

2016-06-20 Thread Anuja Chanana 
Dear all,
I am trying to plot the figure 3 in the manuscript PRL 112, 157601 (2014)
It involves the coefficients outlined in equation 1. How are the
coefficients calculated using QE?
Looking forward to a reply.
Thanks and Regards
Anuja Chanana
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum