[Pw_forum] Band_plot.x

[Athul M]

Hello everyone,

I'm just starting out on quantum espresso and have been running some test
calculations so far.

I just want to know if band_plot.x still works, cause I want to generate a
gnuplot input file and I came across an article in the Internet that the
command has become obsolete.
I've also tried out the '2d_plot' option in  namelist.

Are there any other ways to make a data input file for gnuplot in pwscf?

Thanks in advance for your time and consideration.

Athul Muralidhar
Student,Dept of Physics and nanotechnology
SRM University
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Re: [Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[German Samolyuk]

Dear Paolo, Andrea, Nicola,

Thank you.
 It solved the problem.


German

On Tue, Jul 14, 2015 at 11:39 AM, Paolo Giannozzi 
wrote:

> There is a hard-coded limit to npk=4 k-points or so:
>
> $ grep 'too many k points' */*/*f90
> [...]
> PW/src/set_kplusq.f90: if (2 * nks.gt.npk) call errore ('set_kplusq',
> 'too many k points', &
> [...]
>
> $ grep npk Modules/*f90
> [...]
> Modules/parameters.f90:   npk= 4,  &! max number of
> k-points
> [...]
>
> You have to change the value of "npk" and recompile (may take some time).
>
> Paolo
>
> On Tue, Jul 14, 2015 at 5:24 PM, German Samolyuk 
> wrote:
>
>> Dear QE developers, users,
>>
>> I'm trying to calculate phonon in Ni with ultrasoft
>> pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
>> It perfectly works for nxnxn with n <= 6 but fail with larger n starting
>> from 7.
>> for  q =0.5714286  -0.2857143   0.8571429
>>
>>
>> %%
>>  Error in routine set_kup_and_kdw (27648):
>>  too many k points
>>
>>  
>> %%
>>
>>  stopping ...
>>
>> I run
>>
>> mpirun ./ph.x -npool 64 < ni.ph.in > ni.ph.out
>>
>>
>> with ni.ph.in
>>
>> Electron-phonon coefficients for Ni
>>  
>>  tr2_ph=1.0d-12,
>>  prefix='Ni',
>>  amass(1)=58.70,
>>  outdir='.',
>>  fildyn='ni.dyn',
>>  ldisp=.true.
>>  nq1=7, nq2=7, nq3=7
>> /
>>
>>
>>
>>
>> 5.1 QE version
>>
>> intel based cluster 16 cores per node. QE espresso compiled with intel
>> compiler.
>>
>>
>>
>> What can cause this problem?
>>
>>
>> Thank you,
>>
>> German,
>>
>> German Samolyuk, ORNL, USA
>>
>>
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org
>> 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
>
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Re: [Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[Nicola Marzari]

Dear German,


I think this is the problem - if you search for your error message in 
the code,
you can see it comes from the subroutine set_kup_and_kdw:

PW/src/set_kup_and_kdw.f90:35:  if (2*nkstot > npk) call errore 
('set_kup_and_kdw','too many k points',nkstot)

that complains because 2*nkstot is greater than npk

npk is hardwired to 4 in Modeules/parameter.f90 - if you increase 
it, it should work.

nicola



On 14/07/2015 17:24, German Samolyuk wrote:
> Dear QE developers, users,
>
> I'm trying to calculate phonon in Ni with ultrasoft
> pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
> It perfectly works for nxnxn with n <= 6 but fail with larger n starting
> from 7.
> for  q =0.5714286  -0.2857143   0.8571429
>
> %%
>   Error in routine set_kup_and_kdw (27648):
>   too many k points
>   
> %%
>
>   stopping ...
>
> I run
>
> mpirun ./ph.x -npool 64 < ni.ph.in  > ni.ph.out
>
>
> with ni.ph.in 
>
> Electron-phonon coefficients for Ni
>   
>   tr2_ph=1.0d-12,
>   prefix='Ni',
>   amass(1)=58.70,
>   outdir='.',
>   fildyn='ni.dyn',
>   ldisp=.true.
>   nq1=7, nq2=7, nq3=7
> /
>
>
>
>
> 5.1 QE version
>
> intel based cluster 16 cores per node. QE espresso compiled with intel
> compiler.
>
>
>
> What can cause this problem?
>
>
> Thank you,
>
> German,
>
> German Samolyuk, ORNL, USA
>
>
>
>
> ___
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>

-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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Re: [Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[Andrea Dal Corso]

Open Module/parameters.f90 and increase npk. For this calculation you
need at least 27648 x 2 but maybe more for other q points.
Then recompile.

HTH,

Andrea

On Tue, 2015-07-14 at 11:24 -0400, German Samolyuk wrote:
> Dear QE developers, users,
> 
> I'm trying to calculate phonon in Ni with ultrasoft
> pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
> It perfectly works for nxnxn with n <= 6 but fail with larger n starting
> from 7.
> for  q =0.5714286  -0.2857143   0.8571429
> 
> %%
>  Error in routine set_kup_and_kdw (27648):
>  too many k points
>  
> %%
> 
>  stopping ...
> 
> I run
> 
> mpirun ./ph.x -npool 64 < ni.ph.in > ni.ph.out
> 
> 
> with ni.ph.in
> 
> Electron-phonon coefficients for Ni
>  
>  tr2_ph=1.0d-12,
>  prefix='Ni',
>  amass(1)=58.70,
>  outdir='.',
>  fildyn='ni.dyn',
>  ldisp=.true.
>  nq1=7, nq2=7, nq3=7
> /
> 
> 
> 
> 
> 5.1 QE version
> 
> intel based cluster 16 cores per node. QE espresso compiled with intel
> compiler.
> 
> 
> 
> What can cause this problem?
> 
> 
> Thank you,
> 
> German,
> 
> German Samolyuk, ORNL, USA
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-- 
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalco...@sissa.it


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Re: [Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[Paolo Giannozzi]

There is a hard-coded limit to npk=4 k-points or so:

$ grep 'too many k points' */*/*f90
[...]
PW/src/set_kplusq.f90: if (2 * nks.gt.npk) call errore ('set_kplusq',
'too many k points', &
[...]

$ grep npk Modules/*f90
[...]
Modules/parameters.f90:   npk= 4,  &! max number of
k-points
[...]

You have to change the value of "npk" and recompile (may take some time).

Paolo

On Tue, Jul 14, 2015 at 5:24 PM, German Samolyuk  wrote:

> Dear QE developers, users,
>
> I'm trying to calculate phonon in Ni with ultrasoft
> pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
> It perfectly works for nxnxn with n <= 6 but fail with larger n starting
> from 7.
> for  q =0.5714286  -0.2857143   0.8571429
>
>
> %%
>  Error in routine set_kup_and_kdw (27648):
>  too many k points
>
>  
> %%
>
>  stopping ...
>
> I run
>
> mpirun ./ph.x -npool 64 < ni.ph.in > ni.ph.out
>
>
> with ni.ph.in
>
> Electron-phonon coefficients for Ni
>  
>  tr2_ph=1.0d-12,
>  prefix='Ni',
>  amass(1)=58.70,
>  outdir='.',
>  fildyn='ni.dyn',
>  ldisp=.true.
>  nq1=7, nq2=7, nq3=7
> /
>
>
>
>
> 5.1 QE version
>
> intel based cluster 16 cores per node. QE espresso compiled with intel
> compiler.
>
>
>
> What can cause this problem?
>
>
> Thank you,
>
> German,
>
> German Samolyuk, ORNL, USA
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> 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
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[Pw_forum] phonon calculation in Ni on 7x7x7 mesh problem.

[German Samolyuk]

Dear QE developers, users,

I'm trying to calculate phonon in Ni with ultrasoft
pspot Ni.pbe-nd-rrkjus.UPF with 7x7x7 mesh.
It perfectly works for nxnxn with n <= 6 but fail with larger n starting
from 7.
for  q =0.5714286  -0.2857143   0.8571429

%%
 Error in routine set_kup_and_kdw (27648):
 too many k points
 %%

 stopping ...

I run

mpirun ./ph.x -npool 64 < ni.ph.in > ni.ph.out


with ni.ph.in

Electron-phonon coefficients for Ni
 
 tr2_ph=1.0d-12,
 prefix='Ni',
 amass(1)=58.70,
 outdir='.',
 fildyn='ni.dyn',
 ldisp=.true.
 nq1=7, nq2=7, nq3=7
/




5.1 QE version

intel based cluster 16 cores per node. QE espresso compiled with intel
compiler.



What can cause this problem?


Thank you,

German,

German Samolyuk, ORNL, USA
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Re: [Pw_forum] Phonon of single layer MoS2

[Ariadna Blanca Romero]

Suza W, you are right in saying that your comment is off-topic. I think this is 
not the place to show racist comments if one wants to show a courteous 
behaviour. 

Kind Regards 

––
Dr. Ariadna Blanca Romero
Research Associate 
Imperial College London
Thomas Young Centre-Chemestry
Bessemer Building 
South Kensington Campus
Exhibition Road
London SW7 2AZ
E-mail:a.blanca-rom...@imperial.ac.uk















> On 14 Jul 2015, at 12:00, Suza W  wrote:
> 
> Dear All, 
> 
> Reply To A Public Reply : 
> 
> Politeness is such a lonely word in the underdeveloped world where people 
> ignore Birth Control; 
> and for a better world, contraception is extremely needed to control both 
> population explosion and explosion of scientific papers :)
> 
> I am sorry as my post sounds quite off-topic for this forum. 
> 
> With best regards, 
> 
> Suza W.
> Assistant Professor, 
> Kakatiya University.
> 
> 
> On Tue, Jul 14, 2015 at 10:07 AM, Nicola Marzari  > wrote:
> 
> 
> Dear Jie Peng,
> 
> 
> a public reply:
> 
> 1) please use some amount of politeness in replying (e.g. Dear Nicola,
> many thanks for your comments. I have tried them out, etc...)
> 
> 2) you have had 3 people reply to your comments. The least you can do
> is try to understand what you are doing, and report. The fact that
> to you 6x6x6 or 3x3x1 sampling makes no difference means to all of
> us zero understanding. My suggestion would be to change research field.
> 
> 3) please sign with your affiliation.
> 
> 
> nicola
> 
> 
> 
> On 14/07/2015 04:56, Shopping wrote:
> > Yeah, I have tried this, but it seems to make no difference, still a log 
> > time to run.
> >
> >
> > Best
> > Jie Peng
> >
> 
> --
> 
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> ___
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> http://pwscf.org/mailman/listinfo/pw_forum 
> 
> 
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Re: [Pw_forum] Phonon of single layer MoS2

[Jie Peng]

Dear All:

  Please allow me to apologize for my previous behaviour. It was 
inappropriate, immature and lacked the respect you deserved. It was 
embarrassing, but I learned that nobody appreciated my poor behaviour. In the 
future, I will learn to adjust my behaviour befitting the environment and 
situation.
  Again, I am terribly sorry for my actions. Best wishes to you.

Sincerely,

Jie Peng
PhD student,
Mechanical Engineering Department, University of Maryland

> On Jul 14, 2015, at 07:00, Suza W  wrote:
> 
> Dear All, 
> 
> Reply To A Public Reply : 
> 
> Politeness is such a lonely word in the underdeveloped world where people 
> ignore Birth Control; 
> and for a better world, contraception is extremely needed to control both 
> population explosion and explosion of scientific papers :)
> 
> I am sorry as my post sounds quite off-topic for this forum. 
> 
> With best regards, 
> 
> Suza W.
> Assistant Professor, 
> Kakatiya University.
> 
> 
> On Tue, Jul 14, 2015 at 10:07 AM, Nicola Marzari  > wrote:
> 
> 
> Dear Jie Peng,
> 
> 
> a public reply:
> 
> 1) please use some amount of politeness in replying (e.g. Dear Nicola,
> many thanks for your comments. I have tried them out, etc...)
> 
> 2) you have had 3 people reply to your comments. The least you can do
> is try to understand what you are doing, and report. The fact that
> to you 6x6x6 or 3x3x1 sampling makes no difference means to all of
> us zero understanding. My suggestion would be to change research field.
> 
> 3) please sign with your affiliation.
> 
> 
> nicola
> 
> 
> 
> On 14/07/2015 04:56, Shopping wrote:
> > Yeah, I have tried this, but it seems to make no difference, still a log 
> > time to run.
> >
> >
> > Best
> > Jie Peng
> >
> 
> --
> 
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org 
> http://pwscf.org/mailman/listinfo/pw_forum 
> 
> 

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Re: [Pw_forum] Smearing Problem

[Elham]

Dear Nicola

Thanks so much .

According to this graph and your words I use smearing 0.001 Ry with kpoint
2*2*1 is enough to get a good result.
or I must be increase smearing ?

I have other problem with smearing and magnetic properties

This smearing and kpoint is good for pure surface  but when I add molecule
in surface use  this smearing is not good for magnetic properties
 I run ferromagnetic state but I see the tot=0 and absolute=0.85 (anti
ferromagnetic state) It is True?

Best Regards
Elham
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Re: [Pw_forum] Phonon of single layer MoS2

[Suza W]

Dear All,

Reply To A Public Reply :

Politeness is such a lonely word in the underdeveloped world where people
ignore Birth Control;
and for a better world, contraception is extremely needed to control both
population explosion and explosion of scientific papers :)

I am sorry as my post sounds quite off-topic for this forum.

With best regards,

Suza W.
Assistant Professor,
Kakatiya University.


On Tue, Jul 14, 2015 at 10:07 AM, Nicola Marzari 
wrote:

>
>
> Dear Jie Peng,
>
>
> a public reply:
>
> 1) please use some amount of politeness in replying (e.g. Dear Nicola,
> many thanks for your comments. I have tried them out, etc...)
>
> 2) you have had 3 people reply to your comments. The least you can do
> is try to understand what you are doing, and report. The fact that
> to you 6x6x6 or 3x3x1 sampling makes no difference means to all of
> us zero understanding. My suggestion would be to change research field.
>
> 3) please sign with your affiliation.
>
>
> nicola
>
>
>
> On 14/07/2015 04:56, Shopping wrote:
> > Yeah, I have tried this, but it seems to make no difference, still a log
> time to run.
> >
> >
> > Best
> > Jie Peng
> >
>
> --
>
> --
> Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
> Director, National Centre for Competence in Research NCCR MARVEL, EPFL
> ___
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>
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Re: [Pw_forum] Smearing Problem

[Nicola Marzari]

Dear Elham,


I think it's all on the right track.

In general, your smearing values are very small (I hesitate to go below
0.01 Ry); with regard to the figure you have, it's for a system where
forces are very close to zero, so it's not super-useful.

But the sense of the sentence is that as you increase the smearing
the brillouin zone sampling tends to become easier, and so you
converge to the correct result (for that particular smearing) with fewer
kpoints.

nicola

On 13/07/2015 17:00, Elham wrote:
> Thanks so much dear PANG Rui and Arellano for sharing your experience
> with me
>
> I agree with you about gaussian smearing.
> I for determine degauss, amont of deguss is good that (-TS) is zero and
> tot magnetization is converged for magnetic systems.
> I use 0.001 Ry for pure surface relaxation is good and magnetic property
> is true and 0.003Ry for DOS calculation. but when I add molecule in
> surface use  this degauss is not good for magnetic properties I run
> ferromagnetic state but I see the tot=0 and absolute=0.85 (anti
> ferromagnetic state)
>
> Is it True or not?
>
> With this graph how to detrmine best smaring (Ry)?
>
> Inline image 1
>
> and I don't totally clear for me this sentence from this link
> "http://theossrv1.epfl.ch/Main/ElectronicTemperature;?
>
> For large temperatures, the results will be independent of k-sampling -
> i.e. all k-point samplings are sufficient to get statistically accurate
> results. Atlower temperatures, the curves will start separating from
> each other - the first one to go is the one with the smaller sampling,
> since at smaller temperature it will have the largest integration errors.
>
> Thanks so much
>
>
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-- 

--
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Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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Re: [Pw_forum] Phonon of single layer MoS2

[Nicola Marzari]

Dear Jie Peng,


a public reply:

1) please use some amount of politeness in replying (e.g. Dear Nicola,
many thanks for your comments. I have tried them out, etc...)

2) you have had 3 people reply to your comments. The least you can do
is try to understand what you are doing, and report. The fact that
to you 6x6x6 or 3x3x1 sampling makes no difference means to all of
us zero understanding. My suggestion would be to change research field.

3) please sign with your affiliation.


nicola



On 14/07/2015 04:56, Shopping wrote:
> Yeah, I have tried this, but it seems to make no difference, still a log time 
> to run.
>
>
> Best
> Jie Peng
>

-- 

--
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL
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[Pw_forum] MSSC2015 Ab initio Modelling in Solid State Chemistry

[Layla Martin-Samos]

MSSC2015
Ab initio Modelling in Solid State Chemistry

http://www.imperial.ac.uk/mssc2015

London Edition (New Users):

London (UK), 14 - 18 September 2015

Directors: L. Bernasconi - N.M. Harrison - G. Mallia

The Department of Chemistry and the Thomas Young Centre at Imperial College
London and the Computational Materials Science Group of the Science and
Technology Facilities Council (STFC), in collaboration with the Theoretical
Chemistry Group of the University of Torino, are organizing the 2015 MSSC
Summer School on the "ab initio modelling of crystalline and defective
solids with
the CRYSTAL code".
The week long school is designed for new users of CRYSTAL, PhD students,
Post-Docs and researchers with interests in solid state chemistry,
physics, materials science, surface science, catalysis, magnetism
and nano-science. It will provide an introduction to the capabilities
of quantum mechanical simulations and to the practical use of CRYSTAL.

Registration is open.
*Extended deadline for payment of early bird fees: Friday 31st July*
Deadline for payment of standard fees: Friday 28th August

~~~

CRYSTAL14
The latest version of CRYSTAL is available at the Crystal Solutions web
site.

CRYSTAL is a general-purpose program for the study of crystalline solids.
It computes the electronic structure of periodic systems (3D, 2D, 1D)
within Hartree Fock, density functional or various hybrid HF/DFT
approximations.
The Bloch functions of the periodic systems are expanded as linear
combinations
of atom centred Gaussian functions. Powerful screening techniques are used
to exploit real space locality. Space group symmetry is also fully
exploited.

CRYSTAL14 is a major release and the most relevant new features are:

- Static first- and second-hyperpolarizability and the corresponding
electric susceptibilities tensors through a Coupled Perturbed HF/KS scheme

- Improved phonon dispersion calculation
(phonon band structure and DOSs, ADPs and Debye-Waller factors, ...)

- Raman and IR intensities through a CPHF/KS approach

- Automated calculation of the piezoelectric and photoelastic tensors of
crystalline systems

- New DFT functionals: mGGA, Range-separated hybrids and Double-hybrids

- Automatic generation of fullerene-like structures

- New tools to model low-dimensionality systems (nanorods, nanoparticles,
...)

- New tools for the treatment of solid solutions

- Improved Massive-parallel version (MPPcrystal - distributed memory)

- Internal interface to CRYSCOR for electronic structure calculations of
1D,-
2D-
and 3D-periodic non-conducting systems at the L-MP2 correlated level and
Double-Hybrids

- Internal interface to TOPOND for topological analysis of the charge
density

Binaries are available for different platforms.
For an easier installation on Linux, RPM and DEB packages are now available.

For further information:
CRYSTAL web site: www.crystal.unito.it
Crystal Solutions web site: www.crystalsolutions.eu
Contacts: info()crystalsolutions.eu ; crystal()unito.it
~~
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