[Pw_forum] phonon calculation from 4.0.3 v error

[pourya]

Dear all

I'm trying to calculate phonon dispersion by QE 4.0.3 v.
I can calculate the phonon dispersion by other version of QE like 5.1.2,
but I fail whenever I use QE 4.0.3 even though for the example07.
The is  error

--

forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine Source
ph.x   0097A9B1  Unknown   Unknown Unknown
ph.x   00979107  Unknown   Unknown Unknown
libmpi_usempif08.  7F7FC1F818A2  Unknown   Unknown Unknown
libmpi_usempif08.  7F7FC1F816F6  Unknown   Unknown Unknown
libmpi_usempif08.  7F7FC1F6FF4C  Unknown   Unknown Unknown
libmpi_usempif08.  7F7FC1F510E8  Unknown   Unknown Unknown
libpthread.so.07F7FC1235CB0  Unknown   Unknown Unknown
libblas.so.3gf 7F7FC2478DA0  Unknown   Unknown Unknown
ph.x   00561D20  Unknown   Unknown Unknown
ph.x   00589425  Unknown   Unknown Unknown
ph.x   00407B89  Unknown   Unknown Unknown
ph.x   004072FE  Unknown   Unknown Unknown
libc.so.6  7F7FC0E8876D  Unknown   Unknown Unknown
ph.x   00407209  Unknown   Unknown Unknown
---

I read the forum, they mentioned that there are many possibility for 
SIGSEGV error

I try to configure QE 4.0.3 via different ways  and computers by using 
following manual,
  but every time I face the same problem for calculation of ph.x.

http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node10.html

I really appreciate you if you help me to figure out the error

Best Regard,

P.Ayria
Ph.D student
Tohoku Univesity Japan

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Re: [Pw_forum] Convergence of relax of slab calculation

[ben liew]

Dear Ari Paavo Seitsonen,

Thanks for your advice. I will try your suggestion and see what will happen.



Best Regards,

*Ben Liew*
Ph.D Student
Fuel Cell Institute,
The National University of Malaysia,
43600 Bangi,
Selangor, Malaysia.
Contact no. : +6016 552 0878
Email   : liewkien...@gmail.com

On Fri, Aug 7, 2015 at 1:28 AM, Mahya Zare  wrote:

> I want electronic and optical properties of cerium oxide do I check my
> inputs to check the correct sheet is Nano?
>
> On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen 
> wrote:
>
>>
>> Dear Ben Liew,
>>
>>   If one is lucky, the system might converge to the right magnetic ground
>> state with a "random guess". Yet if the system has several local minima, or
>> the initial guess is very far from the true magnetic ordering, one might
>> get very bad initial densities (total and spin density, or spin-up and
>> spin-down densities), leading to difficulties in convergence and maybe even
>> divergence. Yet-another-issue might be bad description of the electronic
>> structure with the GGA's, I seem to remember that in the case of MnO2 the
>> GGA gives reasonable results, even if the electronic band gap is naturally
>> much too small (and using the smearing should help to get a convergence
>> anyway).
>>
>>   I would myself start by trying a weakly ferromagnetic guess (for
>> example 'starting_magnetization(1) = 0.2' and seeing if something happens.
>> If it converges, or doesn't, I would then see if an anti-ferromagnetic
>> solution might also make sense (two types of Mn atoms in cell, etc).
>>
>>
>> Greetings,
>>
>>apsi
>>
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>>   Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>>
>>
>> On Wed, 5 Aug 2015, ben liew wrote:
>>
>> Dear Bahadir,
>>> Thanks for your comments. I will try using a lower mixing_beta and change
>>> the mixing_mode='local-TF'.
>>>
>>> Dear Ari Paavo Seitsonen,
>>>
>>> Thanks. I have no knowledge on the magnetism of my system. How could I
>>> know
>>> what value of starting_magnetization that I should use in my slab
>>> calculation? Does the starting_magnetization affect the convergence of my
>>> calculation?
>>>
>>> Thank you
>>>
>>>
>>> Best Regards,
>>> Ben Liew
>>> Ph.D Student
>>> Fuel Cell Institute,
>>> The National University of Malaysia,
>>> 43600 Bangi,
>>> Selangor, Malaysia.
>>> Contact no. : +6016 552 0878
>>> Email   : liewkien...@gmail.com
>>>
>>> On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt <
>>> bsalmank...@gmail.com>
>>> wrote:
>>>   Dear Ari P Seitsonen,
>>> I didnt know that mixing_mode='local-TF' effect initial magnetic
>>> moments. thanks for this. By the way, Do you know about e field
>>> configuration? for example, for slab + molecule systems whose atomic
>>> positions are in 0.5 and 0.65 along z direction , respectively, what
>>> must values of the  emaxpos and eopreg be?
>>> Bests
>>> Bahadir
>>>
>>> 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen :
>>>
>>>   Dear Ben Liew,
>>>
>>> Without looking at the structure itself, adding to the
>>>   previous comment about the algorithm for mixing, you have
>>>   not really given any initial magnetic moments even if you
>>>   have 'nspin = 2': The 'starting_magnetization(1) = 0.0'
>>>   does not give any preferential spin ordering. Do you know
>>>   something about this, is the system expected to be
>>>   ferromagnetic, antiferromagnetic, ...?
>>>
>>> Tiny issues, I usually do the first calculation without
>>>   the surface dipole as it makes the convergence always a
>>>   bit trickier; and your
>>>   'B ~= 2 * A', but you give the same number of k points in
>>>   both directions. (I usually tend to use smearing schemes
>>>   where the occupations are guaranteed to be in the physical
>>>   range of [0:1], but this is just a personal preference and
>>>   should thus be ignored)
>>>
>>>   Greetings,
>>>
>>>  apsi
>>>
>>>
>>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
>>>   =-
>>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi /
>>>   http://www.iki.fi/~apsi/
>>> Ecole Normale Supérieure (ENS), Département de Chimie,
>>>   Paris
>>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>>>
>>>
>>>   On Wed, 5 Aug 2015, ben liew wrote:
>>>
>>> Dear PWSCF users,
>>>
>>> Hi, I am a new user of Pwscf. I am working on
>>> slab calculation for pyrolusite MnO2 (110)
>>> surface with 3 atomic layers calculation and
>>> fixed bottom 2 layers and only top atomic
>>> layer is allowed to be relaxed. I have also
>>> 

[Pw_forum] Fwd: Final iteration often crashes after structure optimization

[Cohen, Ronald]

version:  PWSCF v.5.2.0
The errors I get are below and output and input attached. I have
greatly increased cell_factor to 3.0 and  ecutrho up to 1000, and this
reduces the number of failures to about 20%, but still seems it
shouldn't happen. I understand the cell changes a lot during the
optimization. That is normal because I am doing crystal structure
searching. It is automatic, so just rerunning by hand is not an
option. Thank you for any help! xtal.out available on request.

Sincerely,

Ron




  A final scf calculation at the relaxed structure.
 The G-vectors are recalculated for the final unit cell
 Results may differ from those at the preceding step.

 Parallelization info
 
 sticks:   dense  smooth PW G-vecs:dense   smooth  PW
 Min1034 290 8784318124692057
 Max1035 291 8884320124982060
 Sum41371161349   337275499458231


 %%
 Error in routine ggen (337276):
 too many g-vectors
 %%

 stopping ...

 %%
 Error in routine ggen (337276):
 too many g-vectors
 %%

 stopping ...

 %%
 Error in routine ggen (12):
 g-vectors missing !
 %%

 stopping ...

 %%
 Error in routine ggen (337276):
 too many g-vectors
 %%

 stopping ...


---
Ronald Cohen
Geophysical Laboratory
Carnegie Institution
5251 Broad Branch Rd., N.W.
Washington, D.C. 20015
rco...@carnegiescience.edu
office: 202-478-8937
skype: ronaldcohen
https://twitter.com/recohen3
https://www.linkedin.com/profile/view?id=163327727


xtal.in
Description: Binary data
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Re: [Pw_forum] Final iteration often crashes after structure optimization

[Cohen, Ronald]

> version:  PWSCF v.5.2.0
> The errors I get are below and output and input attached. I have
> greatly increased cell_factor to 3.0 and  ecutrho up to 1000, and this
> reduces the number of failures to about 20%, but still seems it
> shouldn't happen. I understand the cell changes a lot during the
> optimization. That is normal because I am doing crystal structure
> searching. It is automatic, so just rerunning by hand is not an
> option. Thank you for any help!
>
> Sincerely,
>
> Ron
>
>
>
> 
>   A final scf calculation at the relaxed structure.
>  The G-vectors are recalculated for the final unit cell
>  Results may differ from those at the preceding step.
>
>  Parallelization info
>  
>  sticks:   dense  smooth PW G-vecs:dense   smooth  PW
>  Min1034 290 8784318124692057
>  Max1035 291 8884320124982060
>  Sum41371161349   337275499458231
>
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (12):
>  g-vectors missing !
>
 %%
>
>  stopping ...
>
>
 %%
>  Error in routine ggen (337276):
>  too many g-vectors
>
 %%
>
>  stopping ...
>
>
> ---
> Ronald Cohen
> Geophysical Laboratory
> Carnegie Institution
> 5251 Broad Branch Rd., N.W.
> Washington, D.C. 20015
> rco...@carnegiescience.edu
> office: 202-478-8937
> skype: ronaldcohen
> https://twitter.com/recohen3
> https://www.linkedin.com/profile/view?id=163327727
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Re: [Pw_forum] Convergence of relax of slab calculation

[Mahya Zare]

I want electronic and optical properties of cerium oxide do I check my
inputs to check the correct sheet is Nano?

On Thu, Aug 6, 2015 at 7:17 PM, Ari P Seitsonen 
wrote:

>
> Dear Ben Liew,
>
>   If one is lucky, the system might converge to the right magnetic ground
> state with a "random guess". Yet if the system has several local minima, or
> the initial guess is very far from the true magnetic ordering, one might
> get very bad initial densities (total and spin density, or spin-up and
> spin-down densities), leading to difficulties in convergence and maybe even
> divergence. Yet-another-issue might be bad description of the electronic
> structure with the GGA's, I seem to remember that in the case of MnO2 the
> GGA gives reasonable results, even if the electronic band gap is naturally
> much too small (and using the smearing should help to get a convergence
> anyway).
>
>   I would myself start by trying a weakly ferromagnetic guess (for example
> 'starting_magnetization(1) = 0.2' and seeing if something happens. If it
> converges, or doesn't, I would then see if an anti-ferromagnetic solution
> might also make sense (two types of Mn atoms in cell, etc).
>
> Greetings,
>
>apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
> On Wed, 5 Aug 2015, ben liew wrote:
>
> Dear Bahadir,
>> Thanks for your comments. I will try using a lower mixing_beta and change
>> the mixing_mode='local-TF'.
>>
>> Dear Ari Paavo Seitsonen,
>>
>> Thanks. I have no knowledge on the magnetism of my system. How could I
>> know
>> what value of starting_magnetization that I should use in my slab
>> calculation? Does the starting_magnetization affect the convergence of my
>> calculation?
>>
>> Thank you
>>
>>
>> Best Regards,
>> Ben Liew
>> Ph.D Student
>> Fuel Cell Institute,
>> The National University of Malaysia,
>> 43600 Bangi,
>> Selangor, Malaysia.
>> Contact no. : +6016 552 0878
>> Email   : liewkien...@gmail.com
>>
>> On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt > >
>> wrote:
>>   Dear Ari P Seitsonen,
>> I didnt know that mixing_mode='local-TF' effect initial magnetic
>> moments. thanks for this. By the way, Do you know about e field
>> configuration? for example, for slab + molecule systems whose atomic
>> positions are in 0.5 and 0.65 along z direction , respectively, what
>> must values of the  emaxpos and eopreg be?
>> Bests
>> Bahadir
>>
>> 2015-08-05 10:59 GMT+03:00 Ari P Seitsonen :
>>
>>   Dear Ben Liew,
>>
>> Without looking at the structure itself, adding to the
>>   previous comment about the algorithm for mixing, you have
>>   not really given any initial magnetic moments even if you
>>   have 'nspin = 2': The 'starting_magnetization(1) = 0.0'
>>   does not give any preferential spin ordering. Do you know
>>   something about this, is the system expected to be
>>   ferromagnetic, antiferromagnetic, ...?
>>
>> Tiny issues, I usually do the first calculation without
>>   the surface dipole as it makes the convergence always a
>>   bit trickier; and your
>>   'B ~= 2 * A', but you give the same number of k points in
>>   both directions. (I usually tend to use smearing schemes
>>   where the occupations are guaranteed to be in the physical
>>   range of [0:1], but this is just a personal preference and
>>   should thus be ignored)
>>
>>   Greetings,
>>
>>  apsi
>>
>>
>> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
>>   =-
>> Ari Paavo Seitsonen / ari.p.seitso...@iki.fi /
>>   http://www.iki.fi/~apsi/
>> Ecole Normale Supérieure (ENS), Département de Chimie,
>>   Paris
>> Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>>
>>
>>   On Wed, 5 Aug 2015, ben liew wrote:
>>
>> Dear PWSCF users,
>>
>> Hi, I am a new user of Pwscf. I am working on
>> slab calculation for pyrolusite MnO2 (110)
>> surface with 3 atomic layers calculation and
>> fixed bottom 2 layers and only top atomic
>> layer is allowed to be relaxed. I have also
>> include the dipole correction for the
>> calculation to counteract with the interaction
>> between slabs. However, my calculation doesn't
>> seems to be converged as the scf accuracy is
>> not decreasing over each iteration. Below is
>> the estimated scf accuracy after hundreds of
>> iterations, it is not converging
>>
>>  estimated scf accuracy<
>> 373.64728976 Ry
>>  estimated scf 

Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

PS Sorry, I forgot: Based on your input "outdir='/root/Desktop/out/ceo2'" 
I am afraid that you are running Quantum ESPRESSO with the account 
'root'... This should never be done! One should only use the maintenance 
account for maintenance, not for running codes.


-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf
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Re: [Pw_forum] Convergence of relax of slab calculation

[Ari P Seitsonen]

Dear Ben Liew,

  If one is lucky, the system might converge to the right magnetic ground 
state with a "random guess". Yet if the system has several local minima, 
or the initial guess is very far from the true magnetic ordering, one 
might get very bad initial densities (total and spin density, or spin-up 
and spin-down densities), leading to difficulties in convergence and maybe 
even divergence. Yet-another-issue might be bad description of the 
electronic structure with the GGA's, I seem to remember that in the case 
of MnO2 the GGA gives reasonable results, even if the electronic band gap 
is naturally much too small (and using the smearing should help to get a 
convergence anyway).


  I would myself start by trying a weakly ferromagnetic guess (for 
example 'starting_magnetization(1) = 0.2' and seeing if something happens. 
If it converges, or doesn't, I would then see if an anti-ferromagnetic 
solution might also make sense (two types of Mn atoms in cell, etc).


Greetings,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Wed, 5 Aug 2015, ben liew wrote:


Dear Bahadir,
Thanks for your comments. I will try using a lower mixing_beta and change
the mixing_mode='local-TF'.

Dear Ari Paavo Seitsonen,

Thanks. I have no knowledge on the magnetism of my system. How could I know
what value of starting_magnetization that I should use in my slab
calculation? Does the starting_magnetization affect the convergence of my
calculation?

Thank you


Best Regards,
Ben Liew
Ph.D Student
Fuel Cell Institute,
The National University of Malaysia,
43600 Bangi,
Selangor, Malaysia.
Contact no. : +6016 552 0878
Email           : liewkien...@gmail.com

On Wed, Aug 5, 2015 at 5:20 PM, Bahadır salmankurt 
wrote:
  Dear Ari P Seitsonen, 
I didnt know that mixing_mode='local-TF' effect initial magnetic
moments. thanks for this. By the way, Do you know about e field
configuration? for example, for slab + molecule systems whose atomic
positions are in 0.5 and 0.65 along z direction , respectively, what
must values of the  emaxpos and eopreg be?  
Bests
Bahadir

2015-08-05 10:59 GMT+03:00 Ari P Seitsonen :

  Dear Ben Liew,

    Without looking at the structure itself, adding to the
  previous comment about the algorithm for mixing, you have
  not really given any initial magnetic moments even if you
  have 'nspin = 2': The 'starting_magnetization(1) = 0.0'
  does not give any preferential spin ordering. Do you know
  something about this, is the system expected to be
  ferromagnetic, antiferromagnetic, ...?

    Tiny issues, I usually do the first calculation without
  the surface dipole as it makes the convergence always a
  bit trickier; and your
  'B ~= 2 * A', but you give the same number of k points in
  both directions. (I usually tend to use smearing schemes
  where the occupations are guaranteed to be in the physical
  range of [0:1], but this is just a personal preference and
  should thus be ignored)

      Greetings,

         apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*
  =-
    Ari Paavo Seitsonen / ari.p.seitso...@iki.fi /
  http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie,
  Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935


  On Wed, 5 Aug 2015, ben liew wrote:

Dear PWSCF users,

Hi, I am a new user of Pwscf. I am working on
slab calculation for pyrolusite MnO2 (110)
surface with 3 atomic layers calculation and
fixed bottom 2 layers and only top atomic
layer is allowed to be relaxed. I have also
include the dipole correction for the
calculation to counteract with the interaction
between slabs. However, my calculation doesn't
seems to be converged as the scf accuracy is
not decreasing over each iteration. Below is
the estimated scf accuracy after hundreds of
iterations, it is not converging 

     estimated scf accuracy    <    
373.64728976 Ry
     estimated scf accuracy    <    
106.52177156 Ry
     estimated scf accuracy    <    
 96.97567125 Ry
     estimated scf accuracy    <    
207.03807187 Ry
     estimated scf accuracy    <    
132.53045831 Ry
     estimated scf accuracy    <    
 77.19101827 Ry
     estimated scf accuracy    <    
112.41885075 Ry
     estimated scf accuracy    <    
 

Re: [Pw_forum] (no subject)

[Ari P Seitsonen]

Dear Mahya Zare,

 1) Please read the instructions on how to post to this forum, in 
particular the part on affiliation; next, an approriate title; 
furthermore, please do not repost the same email several times a day: 
Patience :)


 2) Please learn how to extract single layers from the bulk structure; 
personally I would say that it should not be the duty of the other people 
to build the system for you, in particular in this case that looks quite 
trivial. Is the system CeO2? I would start by constructing the bulk cell, 
looking at the coordinates of the atoms in a single layer and then 
extracting those. I can also warmly recommend calculating them with pencil 
and paper, later you will understand the structure, the symmetries etc 
much better.


 3) Good Luck! :)

Greetings from Sunny Montrouge,

   apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935


On Thu, 6 Aug 2015, Mahya Zare wrote:




On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

Dear Users 
Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters a=
5.411A, C=15.0A, space group fm3m (225) 
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not

 looks ok. Please help me for makes pwscf



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[Pw_forum] (no subject)

[Mahya Zare]

relax.in
Description: Binary data
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Re: [Pw_forum] (no subject)

[Mahya Zare]

On Thu, Aug 6, 2015 at 2:47 PM, Mahya Zare  wrote:

> Dear Users
> Kindly help me how to make Ceo2 nano sheet. I used the lattice parameters 
> a=5.411A, C=15.0A, space group fm3m (225)
> and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which are not 
> looks ok. Please help me for makes pwscf
>
>


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[Pw_forum] Calculation of Physical quantities using pw.x executable.

[sapna bondwal]

Dear all,

I want someone to give me the gist of all properties that can be calculated
 and all physical quantities that can be obtained by using pw.x executable.
I am interested in nanosystems. I have seen supercell approach written in
every paper but I want to make it clear what it actually is? How do we use
it for doing structural optimization of nanosystem? I expect some simple
examples which can clarify the basic approach.


Thank you in advance
-- 

Sapna Bondwal
Research Scholar
Theoretical Chemistry Lab
IIT ROORKEE
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Re: [Pw_forum] Using -nimage with phonon at q=0

[Andrea Dal Corso]

On Thu, 2015-08-06 at 14:00 +0200, Merlin Meheut wrote:
> On 05/08/2015 18:50, Andrea Dal Corso wrote:
> > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote:
> >> Dear PWSCF users,
> >>
> >> I recently discovered with great interest the possibilities to
> >> parallelize phonon calculations using the -nimage option of ph.x.
> >> (example given in espresso-4.3.2/examples/GRID_examples).
> >>
> > GRID examples refer to grid splitting, meaning that you split the
> > calculation using start_irr, last_irr etc. and in principle the
> > calculation can run in different machines. Then you have to collect the
> > files  yourself to finally obtain the results.
> 
> Sorry I mixed up both. Actually, I used -nimage (as explained in 
> Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with 
> grid splitting.
> Thank you for the reference to the example.
> 
> >> However, I had a problem when performing calculations at gamma-point:
> >> for other q-points (therefore with epsil=.false. and zue=.false.)
> >> everything went as planned, but with q=0 (and epsil=.true. and
> >> zue=.true.), this just did not work. I took 80 processors divided into 4
> >> images, and instead of dividing the different representations into 4
> >> pools, the four groups of processors realized the same calculation,
> >> computing the same representations. I killed the calculation at some
> >> point (I have computed the electric fields, effective charges and 218
> >> representations out of 564). I would like now to finish the computation
> >> without redoing it, and I have several questions to achieve this goal:
> >>
> > Are you sure that all the images made the same phonon calculations, or
> > all images made the electric field calculation but the phonon modes were
> > different?
> 
> The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the 
> same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and
> _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the 
> calculation lasted more than it should have (each of the 4 separate 
> images has computed more than 141 representations, which is one quarter 
> of the total). So as far as I understand it, all the images made 
> electric field calculation and started making the same phonon mode 
> calculations in parallel.
> 

Thank you for reporting this. What is not supported is the option
-nimage together with gamma-gamma tricks that you are using in the gamma
calculation.
One easy solution is to set nogg=.TRUE. in the input of the phonon if
you do not need the gamma-gamma tricks to speed-up the calculation.


Andrea




> > In this case, since you stopped the calculation, you can only
> > collect the .xml files in a single _ph0 directory and restart without
> > images. The restart with images is still poorly supported.
> 
>   I would like to restart without -nimage (since it seems to fail in 
> this particular case), but with grid splitting. Do you think this is 
> presomptuous?
> By the way, I had a positive experience restarting with -nimage on 
> another run (at q neq 0) .
> 
> > In the last version of QE, the dielectric constant and effective charges
> > are saved in the tensors.xml file in the _ph0 directory.
> 
> Thank you very much for your help!
> 
> Best regards,
> 
> 
> -- 
> Merlin Méheut, Géosciences et Environnement Toulouse,
> OMP, 14 avenue Edouard Belin, 31400 Toulouse, France
> 
> phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60
> 
> ___
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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] Using -nimage with phonon at q=0

[Mahya Zare]

If the input file is correct?

On Thu, Aug 6, 2015 at 4:30 PM, Merlin Meheut 
wrote:

> On 05/08/2015 18:50, Andrea Dal Corso wrote:
> > On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote:
> >> Dear PWSCF users,
> >>
> >> I recently discovered with great interest the possibilities to
> >> parallelize phonon calculations using the -nimage option of ph.x.
> >> (example given in espresso-4.3.2/examples/GRID_examples).
> >>
> > GRID examples refer to grid splitting, meaning that you split the
> > calculation using start_irr, last_irr etc. and in principle the
> > calculation can run in different machines. Then you have to collect the
> > files  yourself to finally obtain the results.
>
> Sorry I mixed up both. Actually, I used -nimage (as explained in
> Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with
> grid splitting.
> Thank you for the reference to the example.
>
> >> However, I had a problem when performing calculations at gamma-point:
> >> for other q-points (therefore with epsil=.false. and zue=.false.)
> >> everything went as planned, but with q=0 (and epsil=.true. and
> >> zue=.true.), this just did not work. I took 80 processors divided into 4
> >> images, and instead of dividing the different representations into 4
> >> pools, the four groups of processors realized the same calculation,
> >> computing the same representations. I killed the calculation at some
> >> point (I have computed the electric fields, effective charges and 218
> >> representations out of 564). I would like now to finish the computation
> >> without redoing it, and I have several questions to achieve this goal:
> >>
> > Are you sure that all the images made the same phonon calculations, or
> > all images made the electric field calculation but the phonon modes were
> > different?
>
> The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the
> same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and
> _ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the
> calculation lasted more than it should have (each of the 4 separate
> images has computed more than 141 representations, which is one quarter
> of the total). So as far as I understand it, all the images made
> electric field calculation and started making the same phonon mode
> calculations in parallel.
>
> > In this case, since you stopped the calculation, you can only
> > collect the .xml files in a single _ph0 directory and restart without
> > images. The restart with images is still poorly supported.
>
>   I would like to restart without -nimage (since it seems to fail in
> this particular case), but with grid splitting. Do you think this is
> presomptuous?
> By the way, I had a positive experience restarting with -nimage on
> another run (at q neq 0) .
>
> > In the last version of QE, the dielectric constant and effective charges
> > are saved in the tensors.xml file in the _ph0 directory.
>
> Thank you very much for your help!
>
> Best regards,
>
>
> --
> Merlin Méheut, Géosciences et Environnement Toulouse,
> OMP, 14 avenue Edouard Belin, 31400 Toulouse, France
>
> phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


relax.in
Description: Binary data
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Re: [Pw_forum] Using -nimage with phonon at q=0

[Merlin Meheut]

On 05/08/2015 18:50, Andrea Dal Corso wrote:
> On Wed, 2015-08-05 at 17:18 +0200, Merlin Meheut wrote:
>> Dear PWSCF users,
>>
>> I recently discovered with great interest the possibilities to
>> parallelize phonon calculations using the -nimage option of ph.x.
>> (example given in espresso-4.3.2/examples/GRID_examples).
>>
> GRID examples refer to grid splitting, meaning that you split the
> calculation using start_irr, last_irr etc. and in principle the
> calculation can run in different machines. Then you have to collect the
> files  yourself to finally obtain the results.

Sorry I mixed up both. Actually, I used -nimage (as explained in 
Doc/INPUT_PH.txt of version 4.3.2), but I would like to restart with 
grid splitting.
Thank you for the reference to the example.

>> However, I had a problem when performing calculations at gamma-point:
>> for other q-points (therefore with epsil=.false. and zue=.false.)
>> everything went as planned, but with q=0 (and epsil=.true. and
>> zue=.true.), this just did not work. I took 80 processors divided into 4
>> images, and instead of dividing the different representations into 4
>> pools, the four groups of processors realized the same calculation,
>> computing the same representations. I killed the calculation at some
>> point (I have computed the electric fields, effective charges and 218
>> representations out of 564). I would like now to finish the computation
>> without redoing it, and I have several questions to achieve this goal:
>>
> Are you sure that all the images made the same phonon calculations, or
> all images made the electric field calculation but the phonon modes were
> different?

The names of the partial dynamical matrices (dynmat.1.$irr.xml) are the 
same, the files (e.g. _ph0/LiClMag2-1.phsave/dynmat.1.100.xml and
_ph1/LiClMag2-1.phsave/dynmat.1.100.xml) are almost identical, and the 
calculation lasted more than it should have (each of the 4 separate 
images has computed more than 141 representations, which is one quarter 
of the total). So as far as I understand it, all the images made 
electric field calculation and started making the same phonon mode 
calculations in parallel.

> In this case, since you stopped the calculation, you can only
> collect the .xml files in a single _ph0 directory and restart without
> images. The restart with images is still poorly supported.

  I would like to restart without -nimage (since it seems to fail in 
this particular case), but with grid splitting. Do you think this is 
presomptuous?
By the way, I had a positive experience restarting with -nimage on 
another run (at q neq 0) .

> In the last version of QE, the dielectric constant and effective charges
> are saved in the tensors.xml file in the _ph0 directory.

Thank you very much for your help!

Best regards,


-- 
Merlin Méheut, Géosciences et Environnement Toulouse,
OMP, 14 avenue Edouard Belin, 31400 Toulouse, France

phone +33 (0)5 61 33 26 17, fax +33 (0)5 61 33 25 60

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[Pw_forum] (no subject)

[Mahya Zare]

Dear Users
Kindly help me how to make Ceo2 nano sheet. I used the lattice
parameters a=5.411A, C=15.0A, space group fm3m (225)
and atomic positions Ce 0 0 0, and O 1/4 1/4 1/4,O 3/4 3/4 3/4 which
are not looks ok. Please help me for makes pwscf
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[Pw_forum] Sp

[ashkan shekaari]

Dear users
Is the fine structure or Zeeman effect included in QE?

Kind regards
Ashkan Shekaari
Tell: +98 933 459 7122; +98 921 346 7384
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