[Pw_forum] Plot

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

[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.
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[Pw_forum] Zn PBE PAW pseudopotential download

[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
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Re: [Pw_forum] Zn PBE PAW pseudopotential download

[Giovanni Cantele]

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
> 
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-- 

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

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Re: [Pw_forum] Zn PBE PAW pseudopotential download

[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
>
>
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[Pw_forum] Invalid memory reference with GIPAW and USPPs

[Sean A. Fischer, Contractor]

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

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

[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
>
>
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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

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

[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
> 
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[Pw_forum] QE in Parallel error

[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 
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Re: [Pw_forum] QE in Parallel error

[Paolo Giannozzi]

On Tue, Jun 21, 2016 at 12:19 AM, Mohammad Raihan Miah
 wrote:

> During parallel computation I got the following error
> [...]
> I got the following line in my output too for np times.
>
> Serial multi-threaded version, running on1 processor cores

Your copy of QE is not compiled for serial (MPI) execution. You are
running np copies of the same process.

Paolo



-- 
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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