Re: [Pw_forum] Phonon calculation of Silicene

[NEELESH GUPTA]

I mentioned in q2r calculation...

 fildyn = 'calc.dyn'
   zasr = 'crystal'
   flfrc = 'calc.fc'


Else, plz you suggest, where ' crystal coordinates for the points ' should
apply.



Thanks andregards
Neelesh Gupta




On Wed, Jan 24, 2018 at 1:22 PM, Lorenzo Paulatto  wrote:

>
>
> On 24/01/18 08:05, NEELESH GUPTA wrote:
> > The results of phonon dispersion is not correct. I am unable to find the
> > the correct
>
> it looks to me like your path of q-points is not correct. Probably you
> used crystal coordinates for the points but did not specify it in the
> input, or the other way round
>
> hth
>
> --
> Lorenzo Paulatto - Paris
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Re: [Pw_forum] Phonon calculation of Silicene

[Lorenzo Paulatto]

On 24/01/18 08:05, NEELESH GUPTA wrote:
> The results of phonon dispersion is not correct. I am unable to find the 
> the correct

it looks to me like your path of q-points is not correct. Probably you 
used crystal coordinates for the points but did not specify it in the 
input, or the other way round

hth

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Re: [Pw_forum] Phonon calculation of Silicene

[NEELESH GUPTA]

I forgot to mention about buckling of the structure. This is a low buckled
structure of buckling 0.44 A.





Thanks andregards
Neelesh Gupta
Research Scholar,ECE
IIIT Allahabad, India

On Wed, Jan 24, 2018 at 12:35 PM, NEELESH GUPTA 
wrote:

> Dear All ,
>
> I'm trying to calculate phonon dispersion of *Silicne* using using ph.x
> on *QE v 6.0*.
> This structure is relaxed by 4*4*1 k-points. scf and q-point are taken
> as>
>
> For Fig1 24*24 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
> ecutwfc=35.0d0
> For Fig1 32*32 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
> ecutwfc=35.0d0.
>
> :
>
> Other details to see
>
> *1. *In relax calculation
>
>
> etot_conv_thr= 1d-5,
> forc_conv_thr= 1d-4,
>
> smearing='fermi-dirac',
> degauss=0.002000d0,
>
> ATOMIC_POSITIONS {alat}
>   Si   0.25d0  -0.1443375673d0   2.5206185567d0
>   Si   0.75d0   0.1443375673d0   2.6340206186d0
>
>
> *2. *phonon
>
> tr2_ph=1.0d-16,
> alpha_mix=0.7,
>
> :::
>
> The results of phonon dispersion is not correct. I am unable to find the
> the correct
>
>
>
>
> *Thanks in advance!*
>
>
>
>
> Warm regards
>
> Neelesh Gupta
> Research Scholar,ECE
>
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[Pw_forum] Phonon calculation of Silicene

[NEELESH GUPTA]

Dear All ,

I'm trying to calculate phonon dispersion of *Silicne* using using ph.x on *QE
v 6.0*.
This structure is relaxed by 4*4*1 k-points. scf and q-point are taken
as>

For Fig1 24*24 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
ecutwfc=35.0d0
For Fig1 32*32 k-ponits  and 8*8*1 Q-mesh,Si.pbe-n-van.UPF and
ecutwfc=35.0d0.

:

Other details to see

*1. *In relax calculation


etot_conv_thr= 1d-5,
forc_conv_thr= 1d-4,

smearing='fermi-dirac',
degauss=0.002000d0,

ATOMIC_POSITIONS {alat}
  Si   0.25d0  -0.1443375673d0   2.5206185567d0
  Si   0.75d0   0.1443375673d0   2.6340206186d0


*2. *phonon

tr2_ph=1.0d-16,
alpha_mix=0.7,

:::

The results of phonon dispersion is not correct. I am unable to find the
the correct




*Thanks in advance!*




Warm regards

Neelesh Gupta
Research Scholar,ECE


24*24k and 8q
Description: Binary data
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Re: [Pw_forum] Phonon calculation of Silicene: ph.x

[Saif Ullah]

In addition, looking to the celldm, don't you think that a 15x10x1 mesh or
so can be a reasonable choice?

On 12 Jan 2018 4:51 am, "NEELESH GUPTA"  wrote:

> Dear Jagdish,
>  Yes sir you are right. Please consider it as a typo
> error.
>
> On Thu, Jan 11, 2018 at 10:08 PM, Jagdish verma 
> wrote:
>
>> Dear Neelesh,
>>
>> I don't know about the error. But in scf input , I think you should have
>> 36 36 1 0 0 0 k grid because silicene  has 2D structure. It will decrease k
>> points in scf.out. Please correct me if I said anything wrong.
>>
>> On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA 
>> wrote:
>>
>>> Dear All ,
>>>
>>> I'm trying to perform a phonon calculation of silicne using using ph.x
>>> on QE v 6.0.
>>>
>>> I running this simulation using parallelzation
>>> mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2  ph.out
>>>
>>>
>>>
>>> Error generated...
>>>
>>>  %%%
>>> %%%
>>>  Error in routine set_kplusq (23976):
>>>  too many k points
>>>  %%%
>>> %%%
>>>
>>>  stopping ...
>>>
>>> :
>>>
>>> ##I have done the scf calculation is done with k-points
>>>   36  36  36  0 0 0
>>>
>>> ##  Detailed paramters
>>>   ibrav=4,
>>>   celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
>>>   nat=2,
>>>   ntyp=1,
>>>
>>>
>>> ## the ph code is
>>> Ph
>>>  &inputph
>>> prefix='calc'
>>> outdir='Xe',
>>> fildyn='calc.dyn',
>>> tr2_ph=1.0d-16,
>>> alpha_mix=0.7,
>>> verbosity='high',
>>> ldisp=.true.,
>>> epsil= .false.
>>> trans=.true,
>>> nq1=4,nq2=4,nq3=1,
>>>
>>>
>>>
>>> I have tried with -nimage in mpi run  but it stops and in crash files it 
>>> shows error of too many k-points.
>>>
>>>
>>> *Thanks in advance!*
>>>
>>>
>>>
>>>
>>> Warm regards
>>> Neelesh Gupta
>>> Research Scholar,ECE
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
>>>
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>>>
>>
>>
>>
>> --
>> With best regards,
>> Jagdish Verma,
>>
>>
>>
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>
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Re: [Pw_forum] Phonon calculation of Silicene: ph.x

[NEELESH GUPTA]

Dear Jagdish,
 Yes sir you are right. Please consider it as a typo
error.

On Thu, Jan 11, 2018 at 10:08 PM, Jagdish verma 
wrote:

> Dear Neelesh,
>
> I don't know about the error. But in scf input , I think you should have
> 36 36 1 0 0 0 k grid because silicene  has 2D structure. It will decrease k
> points in scf.out. Please correct me if I said anything wrong.
>
> On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA 
> wrote:
>
>> Dear All ,
>>
>> I'm trying to perform a phonon calculation of silicne using using ph.x on
>> QE v 6.0.
>>
>> I running this simulation using parallelzation
>> mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2  ph.out
>>
>>
>>
>> Error generated...
>>
>>  %%%
>> %%%
>>  Error in routine set_kplusq (23976):
>>  too many k points
>>  %%%
>> %%%
>>
>>  stopping ...
>>
>> :
>>
>> ##I have done the scf calculation is done with k-points
>>   36  36  36  0 0 0
>>
>> ##  Detailed paramters
>>   ibrav=4,
>>   celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
>>   nat=2,
>>   ntyp=1,
>>
>>
>> ## the ph code is
>> Ph
>>  &inputph
>> prefix='calc'
>> outdir='Xe',
>> fildyn='calc.dyn',
>> tr2_ph=1.0d-16,
>> alpha_mix=0.7,
>> verbosity='high',
>> ldisp=.true.,
>> epsil= .false.
>> trans=.true,
>> nq1=4,nq2=4,nq3=1,
>>
>>
>>
>> I have tried with -nimage in mpi run  but it stops and in crash files it 
>> shows error of too many k-points.
>>
>>
>> *Thanks in advance!*
>>
>>
>>
>>
>> Warm regards
>> Neelesh Gupta
>> Research Scholar,ECE
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> ___
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>>
>
>
>
> --
> With best regards,
> Jagdish Verma,
>
>
>
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Re: [Pw_forum] Phonon calculation of Silicene: ph.x

[Ari P Seitsonen]

Dear Neelesh,

  Adding to the answer of Jagdish, there is a fixed dimension:

qe-6.2/Modules/parameters.f90:   npk= 4,  &! max number of k-points

(This in version 6.2)
As pointed our in the previous answer, the number of actual k points will 
be reduced significantly if you do not apply k point beyond one value in 
the direction without periodicity (assuming that you have indeed a 
single, isolated layer in question).


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 Thu, 11 Jan 2018, Jagdish verma wrote:


Dear Neelesh,

I don't know about the error. But in scf input , I think you should have 36 36 
1 0 0 0 k grid because silicene  has 2D structure. It will
decrease k points in scf.out. Please correct me if I said anything wrong. 

On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA  wrote:
  Dear All ,
   
I'm trying to perform a phonon calculation of silicne using using ph.x on QE v 
6.0.

I running this simulation using parallelzation
mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2  ph.out



Error generated...

 %%
 Error in routine set_kplusq (23976):
 too many k points
 %%

 stopping ...

:

##I have done the scf calculation is done with k-points
  36  36  36  0 0 0

##  Detailed paramters
  ibrav=4,
  celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
  nat=2,
  ntyp=1,


## the ph code is
Ph
 &inputph
    prefix='calc'
    outdir='Xe',
    fildyn='calc.dyn',
    tr2_ph=1.0d-16,
    alpha_mix=0.7,
    verbosity='high',
    ldisp=.true.,
    epsil= .false.
    trans=.true,
    nq1=4,nq2=4,nq3=1,



I have tried with -nimage in mpi run  but it stops and in crash files it shows error of too many k-points. 


Thanks in advance!



Warm regards
Neelesh Gupta
Research Scholar,ECE









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--
With best regards,
Jagdish Verma,



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Re: [Pw_forum] Phonon calculation of Silicene: ph.x

[Jagdish verma]

Dear Neelesh,

I don't know about the error. But in scf input , I think you should have 36
36 1 0 0 0 k grid because silicene  has 2D structure. It will decrease k
points in scf.out. Please correct me if I said anything wrong.

On Thu, Jan 11, 2018 at 5:50 PM, NEELESH GUPTA 
wrote:

> Dear All ,
>
> I'm trying to perform a phonon calculation of silicne using using ph.x on
> QE v 6.0.
>
> I running this simulation using parallelzation
> mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2  ph.out
>
>
>
> Error generated...
>
>  %%%
> %%%
>  Error in routine set_kplusq (23976):
>  too many k points
>  %%%
> %%%
>
>  stopping ...
>
> :
>
> ##I have done the scf calculation is done with k-points
>   36  36  36  0 0 0
>
> ##  Detailed paramters
>   ibrav=4,
>   celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
>   nat=2,
>   ntyp=1,
>
>
> ## the ph code is
> Ph
>  &inputph
> prefix='calc'
> outdir='Xe',
> fildyn='calc.dyn',
> tr2_ph=1.0d-16,
> alpha_mix=0.7,
> verbosity='high',
> ldisp=.true.,
> epsil= .false.
> trans=.true,
> nq1=4,nq2=4,nq3=1,
>
>
>
> I have tried with -nimage in mpi run  but it stops and in crash files it 
> shows error of too many k-points.
>
>
> *Thanks in advance!*
>
>
>
>
> Warm regards
> Neelesh Gupta
> Research Scholar,ECE
>
>
>
>
>
>
>
>
>
> ___
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-- 
With best regards,
Jagdish Verma,
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[Pw_forum] Phonon calculation of Silicene: ph.x

[NEELESH GUPTA]

Dear All ,

I'm trying to perform a phonon calculation of silicne using using ph.x on
QE v 6.0.

I running this simulation using parallelzation
mpirun -np 32 -hostfile machine ph.x -ndiag4  -nk 2  ph.out



Error generated...

 %%
 Error in routine set_kplusq (23976):
 too many k points
 %%

 stopping ...

:

##I have done the scf calculation is done with k-points
  36  36  36  0 0 0

##  Detailed paramters
  ibrav=4,
  celldm(1)=7.3321373633d0, celldm(3)=12.8865979381d0,
  nat=2,
  ntyp=1,


## the ph code is
Ph
 &inputph
prefix='calc'
outdir='Xe',
fildyn='calc.dyn',
tr2_ph=1.0d-16,
alpha_mix=0.7,
verbosity='high',
ldisp=.true.,
epsil= .false.
trans=.true,
nq1=4,nq2=4,nq3=1,



I have tried with -nimage in mpi run  but it stops and in crash files
it shows error of too many k-points.


*Thanks in advance!*




Warm regards
Neelesh Gupta
Research Scholar,ECE
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[Pw_forum] Phonon calculation for Zr

[Krishnendu Mukherjee]

Dear Experts,

 I am interested in phonon calculation for Zr. I found the following useful
post in the QE-forum (please see below).

 Can you please let me know where to put the values for nr1, nr2 and nr3. I
mean is it to be put in scf.in, ph.in or q2r.in?

 And also if possible please let me know what does nr represents?

Thanking you,
Yours sincerely,
Krishnendu


---


[Pw_forum] Bug in ph.x sometimes occur in hexagonal phases *Uri
Argaman* argamanu
at post.bgu.ac.il

*Thu Aug 27 12:56:57 CEST 2015*

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--

Thank you Andrea
I think the phonon calculated with 13 dynamical matrices is wrong because
when I calculate the anisotropic coefficients of thermal expansion in
zirconium I do PW calculations as well as phonon calculations in several
lattice parameters. In some of them (not in all of them), QE calculate 13
dynamical matrices and in the other 12. When I use this data to calculate
the anisotropic coefficient of thermal expansion I got very strange results
that do not agree with some publications which also calculate it from DFT.
I do not know what is the problem. Maybe there is some problem in q2r.x.
Using nr1=30, nr2=30, nr3=48 indeed solve the problem. In addition,
different ecut and ecutrho also solve the problem.
I now calculate the coefficient of anisotropic thermal expansion in
zirconium again with ecut=50 and ecutrho=250. These calculations always
produce 12 dynamical matrices. These calculations takes a few days on my
machines. When I will get the results I will report if it makes any
difference.
Uri Argaman
Ben-Gurion University
Israel



-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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Re: [Pw_forum] phonon calculation

[Lorenzo Paulatto]

Dear Suchitra,
as long as you are at Gamma, there is a chance that a finite difference 
(a.k.a. frozen phonons) calculation be faster, or at least easier to run 
in smaller chunks, than linear response. But I really see no way around 
the X point, it will require a supercell.

I honestly think that your best bet would be to use some localized basis 
set code, it is handy to have some plane wave results to compare, as it 
can be quite difficult to ensure that the localized basis sets are 
converged.

Carbon nanotubes are very well tested, and there is plenty of literature 
on the subject, e.g. from the open source code CP2K. See Phys. Rev. 
Lett. 103, 096102.

That said, an analysis of anharmonicity in perturbation theory, as done 
by the d3q-thermal2 codes, as well as the competing codes phono3py or 
ShengBTE, is probably prohibitive, even if based on a fast localized 
basis set code. For example, the 3-body force constant matrices with 64 
atoms, for a 2x2x1 grid, would take 8*(2*2*1*3*64)^3 bytes, i.e. more 
than 3.5 GB of memory, which is unmanageable. Sticking with the Gamma 
point for the anharmonic part is probably required.

Keep in mind that Fourier interpolation will still allow you to get some 
dispersion, and that the fine structure of phonon linewidths comes from 
the joint density of states, more than the actual values of the 3rd 
order dynamical "matrices".


On 26/09/17 07:14, Suchitra Kumari wrote:
> Dear all,
>   I am looking for the phonon calculation of silicon 
> nanowire of 62 atoms and d3q calculation for the same but i got stuck in 
> the phonon calculation as the structure is having too many atoms and it 
> will take too much time.
>      So, is this enough to do the calculation at gamma 
> and x-point q-points??will it give the optimized result for phonon and 
> d3q calculation??or is there any other means for phonon and d3q 
> calculation of large structure.
> 
> 
> Regards,
> suchitra
> 
> 
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IdR @ IMPMC -- CNRS & Université Paris 6
phone: +33 (0)1 442 79822 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/423 Boîte courrier 115, 4 place Jussieu 75252 Paris Cédex 05
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[Pw_forum] phonon calculation

[Suchitra Kumari]

Dear all,
 I am looking for the phonon calculation of silicon
nanowire of 62 atoms and d3q calculation for the same but i got stuck in
the phonon calculation as the structure is having too many atoms and it
will take too much time.
So, is this enough to do the calculation at gamma and
x-point q-points??will it give the optimized result for phonon and d3q
calculation??or is there any other means for phonon and d3q calculation of
large structure.


Regards,
suchitra
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Re: [Pw_forum] Phonon-calculation

[Paolo Giannozzi]

On Mon, Jul 31, 2017 at 8:16 AM,  wrote:

  elph=.true.
>

obsolete syntax, replaced by variable 'electron_phonon'


-- 
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] Phonon-calculation

[surender]

Dear users

I am doing phonon calculation as a test for MgB2 system. I keep the same
number of processor for scf and phonon calculation but calculation got
CRASH and show this error
 %%
 task #34
 from phq_readin : error #  5010
 reading inputph namelist
 %%

My input file is

Electron-phonon coefficients
 &inputph
  tr2_ph=1.0d-14,
  prefix='MgB2',
  fildvscf='elph-MgB2-dv',
  amass(1)=1.008,
  amass(2)=6.940,
  fildyn='elph-MgB2.dyn',
  elph=.true.,
  trans=.true.,
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4
/

could anybody please help me to rectify this error. thank you in advance.


Surender
IIT Kanpur
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[Pw_forum] PHonon calculation in amorphous cell

[Louis Fry-Bouriaux]

Hi all,


I am experimenting with a large 120 atom amorphous Al2O3 cell. I wish to 
calculate the electronic and ionic contributions to the dielectric constant, I 
am currently running the ground state calculations, however I am not sure what 
to expect with the phonon calculations. According to an experimental paper 
(http://aip.scitation.org/doi/abs/10.1063/1.341367), one should expect two 
broad modes, and an LO/TO splitting, I then would use the Lyddane-Sachs-Teller 
relation to estimate the ionic contribution using these two modes. What can I 
expect in terms of the mode analysis (how many modes will the code find)? The 
paper I am basing my study on as a starting point is 
(http://journals.aps.org/prb/abstract/10.1103/PhysRevB.73.054108) which 
suggests this is entirely possible.


Kindest regards,

Louis Fry,

PhD student, University of Leeds, IMP
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[Pw_forum] phonon calculation for functionalized carbon nanotubes

[gangotri dey]

Hello!

I would like to extract the IR and Raman spectra of functionalized carbon
nanotues.
I have successfully computed the optimized geometry using degauss and
smearing. After that I have taken the optimized geometry to compute the one
scf of the structure without the smearing or the degauss. My problem is as
follows:

1> For structure "1" the scf calculation was not complete as the
convergence (which was lowered) value was not achieved. The degauss and
smearing was removed as I read in the forum from a previous post that in
order to calculate the frequencies using phonon calculations it will not be
possible to do with these parameters included.

2> In another structure "2"  convergence was achieved but the phonon
calculations did not take start without giving in error comment.

I do not understand the problem.


*Thank you*

*Gangotri Dey*
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Re: [Pw_forum] Phonon Calculation

[Sridhar Sadasivam]

Hi Ericmoore,

The message "1 eigenvalues not converged" is typical and this message often
occurs during electronic bandstructure calculcation (which is the first
step of a phonon calculation). I don't think that is the reason why your
calculation may be stopping (someone correct me if I'm wrong). Could you
post more details on what exactly it prints just before the code stops?

Sridhar
Purdue University

On Fri, May 20, 2016 at 10:23 AM, Jossou, Ericmoore <
ericmoore.jos...@usask.ca> wrote:

> Dear All,
>
> I am running a phonon calculation but after 3-4 matdyn files the
> calculation stops. I noticed that the Ph.out contains the message below
> which perhaps is responsible:
>
>
>
> Band Structure Calculation
>
>  Davidson diagonalization with overlap
>
>  c_bands:  1 eigenvalues not converged
>
>  c_bands:  1 eigenvalues not converged
>
>  c_bands:  1 eigenvalues not converged
>
>  c_bands:  1 eigenvalues not converged
>
>
>
>  ethr =  1.92E-11,  avg # of iterations = 47.2
>
>
>
>  total cpu time spent up to now is 2828.2 secs
>
>
>
>  End of band structure calculation
>
>
>
>  Number of k-points >= 100: set verbosity='high' to print the bands.
>
>
>
>  the Fermi energy is11.3008 ev
>
>
>
> I do appreciate any help to resolve this problem.
>
>
>
> *Warm Regards,*
>
>
>
> *Ericmoore Elijah JOSSOU*
>
> *PhD Student,*
>
> *Department of Mechanical Engineering,*
>
> *University of Saskatchewan*
>
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[Pw_forum] Phonon Calculation

[Jossou, Ericmoore]

Dear All,
I am running a phonon calculation but after 3-4 matdyn files the calculation 
stops. I noticed that the Ph.out contains the message below which perhaps is 
responsible:

Band Structure Calculation
 Davidson diagonalization with overlap
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged
 c_bands:  1 eigenvalues not converged

 ethr =  1.92E-11,  avg # of iterations = 47.2

 total cpu time spent up to now is 2828.2 secs

 End of band structure calculation

 Number of k-points >= 100: set verbosity='high' to print the bands.

 the Fermi energy is11.3008 ev

I do appreciate any help to resolve this problem.

Warm Regards,

Ericmoore Elijah JOSSOU
PhD Student,
Department of Mechanical Engineering,
University of Saskatchewan
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[Pw_forum] phonon calculation stops at a particular mode

[lung Fermin]

Dear QE community,

Recently, I am trying to calculate the phonon dispersion in LiOsO3 (with
R-3c space group). The program always stop at a mode which the scf cycle
does not converge after 100 iteration. I have tried reducing alpha_mix and
increasing the q-point density but the problem persists. The following are
the inputs and output. Any help or suggestions would be much appreciated.

::
scf.in 
::
 &control
calculation='scf',
restart_mode='from_scratch',
prefix='LiOsO3',
outdir = './tmp/',
pseudo_dir = '/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/',
max_seconds = 172000
 /
 &system
nat = 10
ntyp = 3
ibrav = 5
celldm(1) = 10.0031
celldm(4) = 0.530117
ecutwfc =60
ecutrho=480
 /
 &electrons
!   mixing_beta=0.3D0,
!   mixing_ndim=10
conv_thr=1.D-10
 /
 &ions
 /
&cell
 /
ATOMIC_SPECIES
Li  6.941  Li.pbe-sl-rrkjus_psl.1.0.0.UPF
Os  190.23  Os.pbe-spn-rrkjus_psl.1.0.0.UPF
O  15.999  O.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Li   0.25000   0.25000   0.25000
Li   0.75000   0.75000   0.75000
Os   0.0   0.0   0.0
Os   0.5   0.5   0.5
O0.623133124   0.876866876   0.25000
O0.376866876   0.123133124   0.75000
O0.876866876   0.25000   0.623133124
O0.123133124   0.75000   0.376866876
O0.25000   0.623133124   0.876866876
O0.75000   0.376866876   0.123133124
K_POINTS AUTOMATIC
15 15 15 1 1 1

::
phGrid.in 
::
 &inputph
   prefix='LiOsO3',
   outdir='./tmp/'
   ldisp=.true.
   fildyn='LiOsO3.dyn',
   nq1=4,
   nq2=4,
   nq3=4,
   alpha_mix(1)=0.05,
   tr2_ph=1.0d-10,
 /
::
(Some lines in the output)

  iter #  96 total cpu time : 75159.6 secs   av.it.:  38.6
  thresh= 1.755E-06 alpha_mix =  0.050 |ddv_scf|^2 =  2.806E-10

  iter #  97 total cpu time : 75686.1 secs   av.it.:  40.8
  thresh= 1.675E-06 alpha_mix =  0.050 |ddv_scf|^2 =  1.889E-10

  iter #  98 total cpu time : 76134.3 secs   av.it.:  33.7
  thresh= 1.374E-06 alpha_mix =  0.050 |ddv_scf|^2 =  1.803E-10

  iter #  99 total cpu time : 76695.2 secs   av.it.:  41.8
  thresh= 1.343E-06 alpha_mix =  0.050 |ddv_scf|^2 =  2.824E-10

  iter # 100 total cpu time : 77231.0 secs   av.it.:  41.2
  thresh= 1.680E-06 alpha_mix =  0.050 |ddv_scf|^2 =  3.136E-10

 End of self-consistent calculation

 No convergence has been achieved
=
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Re: [Pw_forum] phonon calculation not converge

[Yue-Wen Fang]

Hi, Xiaolin, I think you may want to support your colleagues' observations
in Raman, actually you can use the phonon spectrum to explain what you have
onserved given by phonon calculations in pwscf.
However, you must use more grid to produce quite accurate frequencies.
Please also take care of the convergence of the grid to which some
materials are very sensitive.

Bests
Fang

2015-10-30 20:38 GMT+08:00 Jiqiang Li :

> Hi, Xiaolin,
> Actually, you can use the gamma-only specific algorithm. N.B., you
> should use phcg.x instead of ph.x for the phonon calculation.
>
> Jiqiang
>
> --
>
>
> *From:* Xiaolin Xu 
> *Date:* 2015-10-30 13:37
> *To:* Ari Paavo Seitsonen ; PWSCF Forum
> 
> *Subject:* Re: [Pw_forum] phonon calculation not converge
> Dear Ari and Jiqiang,
>
> Thank you so much for all the instructions! Yes I ran pw.x using K_POINTS
> automatic // 1 1 1  0 0 0 before running ph.x. I will increase the
> cut-off energy and hope it will work!
>
> Lin
>
> On Thu, Oct 29, 2015 at 3:34 PM, Ari P Seitsonen 
> wrote:
>
>>
>> Dear Xiaolin, Jiqiang et co,
>>
>>   Did you re-run 'pw.x' using the 'K_POINTS automatic // 1 1 1  0 0 0'
>> before trying to run 'ph.x'?
>>
>>   On the other hand the number of k points depends on your system, the
>> amount of band dispersion it etc. So indeed, if the electronic structure is
>> not yet converged well with only Gamma point, it is better to apply more k
>> points. This you can do by testing for the convergence.
>>
>>   By the way, the cut-off energy of 80 Ry is probably far too low for the
>> HGH/GTH pseudo potentials that you have used: We used 125 Ry for the oxygen
>> - I would guess that the one for iron, maybe also lithium - and that was in
>> molecular dynamics; for phonons I would expect even higher a value
>> necessary.
>>
>> 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
>>
>>
>>
>>
>>> 在 2015-10-30 00:26:09，"Xiaolin Xu"  写道：
>>>
>>> Hi Jiqiang,
>>>>
>>>>
>>>> Thank you very much for your help!
>>>> I tried using only gamma point, but I got an error message when I
>>>> calculated phonon saying "can't start from gamma tricks...". Besides, I
>>>> need to calculate the raman frequencies after phonon calculation, so I
>>>> think it's better if I use more k points.
>>>>
>>>> Have you tried Raman calculation? Could you give me more advice?
>>>>
>>>> Best,
>>>>
>>>> Xiaolin
>>>>
>>>>
>>>> On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:
>>>>
>>>> Hi Jiqiang,
>>>>
>>>> Thank you very much for your help!
>>>> I tried using only gamma point, but I got an error message when I
>>>> calculated phonon saying "can't start from gamma tricks...". Besides, I
>>>> need to calculate the raman frequencies after phonon calculation, so I
>>>> think it's better if I use more k points.
>>>>
>>>> Have you tried Raman calculation? Could you give me more advice?
>>>>
>>>> Best,
>>>>
>>>> Xiaolin
>>>>
>>>>
>>>> On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
>>>> (1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0,
>>>> although both give the same result, but the later does not call the gamma
>>>> point specific algorithm to speed the calculation.
>>>> (2)if it can not converge within handreds of electronic steps, reduce
>>>> the value of mixing_beta or change the mixing_mode.
>>>>
>>>> Jiqiang Li
>>>>
>>>>
>>>> 在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：
>>>>
>>>> Dear all,
>>>>>
>>>>> I was doing phonon dispersion calculations for lithium iron phosphate.
>>>>> However, the calculation speed is really slow and it does not converge. Is
>>>>> this because my system is too big? There are 28 atoms in the unit cell. My
>>>>> input file is like this:
>>>>> (1)
>>>>>
>&g

Re: [Pw_forum] phonon calculation not converge

[Jiqiang Li]

Hi, Xiaolin,
Actually, you can use the gamma-only specific algorithm. N.B., you 
should use phcg.x instead of ph.x for the phonon calculation.

Jiqiang



 
From: Xiaolin Xu
Date: 2015-10-30 13:37
To: Ari Paavo Seitsonen; PWSCF Forum
Subject: Re: [Pw_forum] phonon calculation not converge
Dear Ari and Jiqiang,

Thank you so much for all the instructions! Yes I ran pw.x using K_POINTS 
automatic // 1 1 1  0 0 0 before running ph.x. I will increase the cut-off 
energy and hope it will work!

Lin

On Thu, Oct 29, 2015 at 3:34 PM, Ari P Seitsonen  wrote:

Dear Xiaolin, Jiqiang et co,

  Did you re-run 'pw.x' using the 'K_POINTS automatic // 1 1 1  0 0 0' before 
trying to run 'ph.x'?

  On the other hand the number of k points depends on your system, the amount 
of band dispersion it etc. So indeed, if the electronic structure is not yet 
converged well with only Gamma point, it is better to apply more k points. This 
you can do by testing for the convergence.

  By the way, the cut-off energy of 80 Ry is probably far too low for the 
HGH/GTH pseudo potentials that you have used: We used 125 Ry for the oxygen - I 
would guess that the one for iron, maybe also lithium - and that was in 
molecular dynamics; for phonons I would expect even higher a value necessary.

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




在 2015-10-30 00:26:09，"Xiaolin Xu"  写道：

Hi Jiqiang,


Thank you very much for your help! 
I tried using only gamma point, but I got an error message when I calculated 
phonon saying "can't start from gamma tricks...". Besides, I need to calculate 
the raman frequencies after phonon calculation, so I think it's better if I use 
more k points.

Have you tried Raman calculation? Could you give me more advice?

Best,

Xiaolin


On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:

Hi Jiqiang,

Thank you very much for your help! 
I tried using only gamma point, but I got an error message when I calculated 
phonon saying "can't start from gamma tricks...". Besides, I need to calculate 
the raman frequencies after phonon calculation, so I think it's better if I use 
more k points.

Have you tried Raman calculation? Could you give me more advice?

Best,

Xiaolin


On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although 
both give the same result, but the later does not call the gamma point specific 
algorithm to speed the calculation.
(2)if it can not converge within handreds of electronic steps, reduce the value 
of mixing_beta or change the mixing_mode.

Jiqiang Li


在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：

Dear all,

I was doing phonon dispersion calculations for lithium iron phosphate. However, 
the calculation speed is really slow and it does not converge. Is this because 
my system is too big? There are 28 atoms in the unit cell. My input file is 
like this:
(1)


&CONTROL
calculation = "scf",
pseudo_dir = "/home/xiaolin/pseudo",
outdir = "/home/xiaolin/test2",
tstress=.true.,
tprnfor=.true.,
nstep=100,
/

&SYSTEM
ibrav = 8,
celldm(1) = 19.749526
celldm(2) = 0.582432,
celldm(3) = 0.454693,
nat = 28,
ntyp = 4,
ecutwfc = 80.D0,
/

&ELECTRONS
mixing_beta = 0.7,
/

&IONS
/

ATOMIC_SPECIES

Li 6.941 Li.pbe-s-hgh.UPF
Fe 55.845 Fe.pbe-sp-hgh.UPF
P 30.97376 P.pbe-hgh.UPF
O 15.9994 O.pbe-hgh.UPF
ATOMIC_POSITIONS (alat)
Li 0 0 0
...
K_POINTS (automatic)
1 1 1 0 0 0

(2)

Normal modes for lifepo4
&inputph
tr2_ph=1.5d-5,
amass(1)=6.941,
amass(2)=55.845,
amass(3)=30.97376,
amass(4)=15.9994,
outdir = '/home/xiaolin/test2',
trans=.true.,
asr=.true.,
nogg=.true.,
fildyn='dmat.lifepo4'
/
0.0 0.0 0.0



Thank you in advance!


Lin




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Re: [Pw_forum] phonon calculation not converge

[Xiaolin Xu]

Dear Ari and Jiqiang,

Thank you so much for all the instructions! Yes I ran pw.x using K_POINTS
automatic // 1 1 1  0 0 0 before running ph.x. I will increase the cut-off
energy and hope it will work!

Lin

On Thu, Oct 29, 2015 at 3:34 PM, Ari P Seitsonen 
wrote:

>
> Dear Xiaolin, Jiqiang et co,
>
>   Did you re-run 'pw.x' using the 'K_POINTS automatic // 1 1 1  0 0 0'
> before trying to run 'ph.x'?
>
>   On the other hand the number of k points depends on your system, the
> amount of band dispersion it etc. So indeed, if the electronic structure is
> not yet converged well with only Gamma point, it is better to apply more k
> points. This you can do by testing for the convergence.
>
>   By the way, the cut-off energy of 80 Ry is probably far too low for the
> HGH/GTH pseudo potentials that you have used: We used 125 Ry for the oxygen
> - I would guess that the one for iron, maybe also lithium - and that was in
> molecular dynamics; for phonons I would expect even higher a value
> necessary.
>
> 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
>
>
>
>
>> 在 2015-10-30 00:26:09，"Xiaolin Xu"  写道：
>>
>> Hi Jiqiang,
>>>
>>>
>>> Thank you very much for your help!
>>> I tried using only gamma point, but I got an error message when I
>>> calculated phonon saying "can't start from gamma tricks...". Besides, I
>>> need to calculate the raman frequencies after phonon calculation, so I
>>> think it's better if I use more k points.
>>>
>>> Have you tried Raman calculation? Could you give me more advice?
>>>
>>> Best,
>>>
>>> Xiaolin
>>>
>>>
>>> On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:
>>>
>>> Hi Jiqiang,
>>>
>>> Thank you very much for your help!
>>> I tried using only gamma point, but I got an error message when I
>>> calculated phonon saying "can't start from gamma tricks...". Besides, I
>>> need to calculate the raman frequencies after phonon calculation, so I
>>> think it's better if I use more k points.
>>>
>>> Have you tried Raman calculation? Could you give me more advice?
>>>
>>> Best,
>>>
>>> Xiaolin
>>>
>>>
>>> On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
>>> (1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0,
>>> although both give the same result, but the later does not call the gamma
>>> point specific algorithm to speed the calculation.
>>> (2)if it can not converge within handreds of electronic steps, reduce
>>> the value of mixing_beta or change the mixing_mode.
>>>
>>> Jiqiang Li
>>>
>>>
>>> 在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：
>>>
>>> Dear all,

 I was doing phonon dispersion calculations for lithium iron phosphate.
 However, the calculation speed is really slow and it does not converge. Is
 this because my system is too big? There are 28 atoms in the unit cell. My
 input file is like this:
 (1)


 &CONTROL
 calculation = "scf",
 pseudo_dir = "/home/xiaolin/pseudo",
 outdir = "/home/xiaolin/test2",
 tstress=.true.,
 tprnfor=.true.,
 nstep=100,
 /

 &SYSTEM
 ibrav = 8,
 celldm(1) = 19.749526
 celldm(2) = 0.582432,
 celldm(3) = 0.454693,
 nat = 28,
 ntyp = 4,
 ecutwfc = 80.D0,
 /

 &ELECTRONS
 mixing_beta = 0.7,
 /

 &IONS
 /

 ATOMIC_SPECIES

 Li 6.941 Li.pbe-s-hgh.UPF
 Fe 55.845 Fe.pbe-sp-hgh.UPF
 P 30.97376 P.pbe-hgh.UPF
 O 15.9994 O.pbe-hgh.UPF
 ATOMIC_POSITIONS (alat)
 Li 0 0 0
 ...
 K_POINTS (automatic)
 1 1 1 0 0 0

 (2)

 Normal modes for lifepo4
 &inputph
 tr2_ph=1.5d-5,
 amass(1)=6.941,
 amass(2)=55.845,
 amass(3)=30.97376,
 amass(4)=15.9994,
 outdir = '/home/xiaolin/test2',
 trans=.true.,
 asr=.true.,
 nogg=.true.,
 fildyn='dmat.lifepo4'
 /
 0.0 0.0 0.0



 Thank you in advance!


 Lin

>>>
>>>
>>>
>>>
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Re: [Pw_forum] phonon calculation not converge

[Ari P Seitsonen]

Dear Xiaolin, Jiqiang et co,

  Did you re-run 'pw.x' using the 'K_POINTS automatic // 1 1 1  0 0 0' 
before trying to run 'ph.x'?


  On the other hand the number of k points depends on your system, the 
amount of band dispersion it etc. So indeed, if the electronic structure 
is not yet converged well with only Gamma point, it is better to apply 
more k points. This you can do by testing for the convergence.


  By the way, the cut-off energy of 80 Ry is probably far too low for the 
HGH/GTH pseudo potentials that you have used: We used 125 Ry for the 
oxygen - I would guess that the one for iron, maybe also lithium - and 
that was in molecular dynamics; for phonons I would expect even higher a 
value necessary.


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




在 2015-10-30 00:26:09，"Xiaolin Xu"  写道：


Hi Jiqiang,


Thank you very much for your help! 


I tried using only gamma point, but I got an error message when I calculated phonon 
saying "can't start from gamma tricks...". Besides, I need to calculate the 
raman frequencies after phonon calculation, so I think it's better if I use more k points.

Have you tried Raman calculation? Could you give me more advice?

Best,

Xiaolin


On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:

Hi Jiqiang,

Thank you very much for your help! 


I tried using only gamma point, but I got an error message when I calculated phonon 
saying "can't start from gamma tricks...". Besides, I need to calculate the 
raman frequencies after phonon calculation, so I think it's better if I use more k points.

Have you tried Raman calculation? Could you give me more advice?

Best,

Xiaolin


On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although 
both give the same result, but the later does not call the gamma point specific 
algorithm to speed the calculation.
(2)if it can not converge within handreds of electronic steps, reduce the value 
of mixing_beta or change the mixing_mode.

Jiqiang Li


在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：


Dear all,

I was doing phonon dispersion calculations for lithium iron phosphate. However, 
the calculation speed is really slow and it does not converge. Is this because 
my system is too big? There are 28 atoms in the unit cell. My input file is 
like this:
(1)


&CONTROL
calculation = "scf",
pseudo_dir = "/home/xiaolin/pseudo",
outdir = "/home/xiaolin/test2",
tstress=.true.,
tprnfor=.true.,
nstep=100,
/

&SYSTEM
ibrav = 8,
celldm(1) = 19.749526
celldm(2) = 0.582432,
celldm(3) = 0.454693,
nat = 28,
ntyp = 4,
ecutwfc = 80.D0,
/

&ELECTRONS
mixing_beta = 0.7,
/

&IONS
/

ATOMIC_SPECIES

Li 6.941 Li.pbe-s-hgh.UPF
Fe 55.845 Fe.pbe-sp-hgh.UPF
P 30.97376 P.pbe-hgh.UPF
O 15.9994 O.pbe-hgh.UPF
ATOMIC_POSITIONS (alat)
Li 0 0 0
...
K_POINTS (automatic)
1 1 1 0 0 0

(2)

Normal modes for lifepo4
&inputph
tr2_ph=1.5d-5,
amass(1)=6.941,
amass(2)=55.845,
amass(3)=30.97376,
amass(4)=15.9994,
outdir = '/home/xiaolin/test2',
trans=.true.,
asr=.true.,
nogg=.true.,
fildyn='dmat.lifepo4'
/
0.0 0.0 0.0



Thank you in advance!


Lin




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Re: [Pw_forum] phonon calculation not converge

[jqli14]

Xiaolin,
 sorry, I have not tried Raman calculation yet.

Jiqiang

在 2015-10-30 00:26:09，"Xiaolin Xu"  写道：

>Hi Jiqiang,
>
>
>Thank you very much for your help! 
>
>
>I tried using only gamma point, but I got an error message when I calculated 
>phonon saying "can't start from gamma tricks...". Besides, I need to calculate 
>the raman frequencies after phonon calculation, so I think it's better if I 
>use more k points.
>
>
>Have you tried Raman calculation? Could you give me more advice?
>
>
>Best,
>
>
>Xiaolin
>
>
>On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:
>
>Hi Jiqiang,
>
>
>Thank you very much for your help! 
>
>
>I tried using only gamma point, but I got an error message when I calculated 
>phonon saying "can't start from gamma tricks...". Besides, I need to calculate 
>the raman frequencies after phonon calculation, so I think it's better if I 
>use more k points.
>
>
>Have you tried Raman calculation? Could you give me more advice?
>
>
>Best,
>
>
>Xiaolin
>
>
>On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
>(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although 
>both give the same result, but the later does not call the gamma point 
>specific algorithm to speed the calculation.
>(2)if it can not converge within handreds of electronic steps, reduce the 
>value of mixing_beta or change the mixing_mode.
>
>Jiqiang Li
>
>
>
>在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：
>
>>Dear all,
>>
>>
>>I was doing phonon dispersion calculations for lithium iron phosphate. 
>>However, the calculation speed is really slow and it does not converge. Is 
>>this because my system is too big? There are 28 atoms in the unit cell. My 
>>input file is like this:
>>(1)
>>
>>
>>
>>&CONTROL
>>
>>calculation = "scf",
>>
>>pseudo_dir = "/home/xiaolin/pseudo",
>>
>>outdir = "/home/xiaolin/test2",
>>
>>tstress=.true.,
>>
>>tprnfor=.true.,
>>
>>nstep=100,
>>
>>/
>>
>>&SYSTEM
>>
>>ibrav = 8,
>>
>>celldm(1) = 19.749526
>>
>>celldm(2) = 0.582432,
>>
>>celldm(3) = 0.454693,
>>
>>nat = 28,
>>
>>ntyp = 4,
>>
>>ecutwfc = 80.D0,
>>
>>/
>>
>>&ELECTRONS
>>
>>mixing_beta = 0.7,
>>
>>/
>>
>>&IONS
>>
>>/
>>
>>ATOMIC_SPECIES
>>
>>Li 6.941 Li.pbe-s-hgh.UPF
>>
>>Fe 55.845 Fe.pbe-sp-hgh.UPF
>>
>>P 30.97376 P.pbe-hgh.UPF
>>
>>O 15.9994 O.pbe-hgh.UPF
>>
>>ATOMIC_POSITIONS (alat)
>>
>>Li 0 0 0
>>
>>...
>>
>>K_POINTS (automatic)
>>
>>1 1 1 0 0 0
>>
>>
>>
>>
>>(2)
>>
>>
>>
>>
>>Normal modes for lifepo4
>>
>>&inputph
>>
>>tr2_ph=1.5d-5,
>>
>>amass(1)=6.941,
>>
>>amass(2)=55.845,
>>
>>amass(3)=30.97376,
>>
>>amass(4)=15.9994,
>>
>>outdir = '/home/xiaolin/test2',
>>
>>trans=.true.,
>>
>>asr=.true.,
>>
>>nogg=.true.,
>>
>>fildyn='dmat.lifepo4'
>>
>>/
>>
>>0.0 0.0 0.0
>>
>>
>>
>>
>>
>>
>>
>>Thank you in advance!
>>
>>
>>
>>
>>Lin
>
>
>
>
>
>
>
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>
>
>






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Re: [Pw_forum] phonon calculation not converge

[Xiaolin Xu]

Hi Jiqiang,

Thank you very much for your help!

I tried using only gamma point, but I got an error message when I
calculated phonon saying "can't start from gamma tricks...". Besides, I
need to calculate the raman frequencies after phonon calculation, so I
think it's better if I use more k points.

Have you tried Raman calculation? Could you give me more advice?

Best,

Xiaolin

On Wed, Oct 28, 2015 at 10:21 PM, Xiaolin Xu  wrote:

> Hi Jiqiang,
>
> Thank you very much for your help!
>
> I tried using only gamma point, but I got an error message when I
> calculated phonon saying "can't start from gamma tricks...". Besides, I
> need to calculate the raman frequencies after phonon calculation, so I
> think it's better if I use more k points.
>
> Have you tried Raman calculation? Could you give me more advice?
>
> Best,
>
> Xiaolin
>
> On Wed, Oct 28, 2015 at 6:20 PM, jqli14  wrote:
>
>> (1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0,
>> although both give the same result, but the later does not call the gamma
>> point specific algorithm to speed the calculation.
>> (2)if it can not converge within handreds of electronic steps, reduce the
>> value of mixing_beta or change the mixing_mode.
>>
>> Jiqiang Li
>>
>>
>> 在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：
>>
>> >Dear all,
>> >
>> >
>> >I was doing phonon dispersion calculations for lithium iron phosphate.
>> However, the calculation speed is really slow and it does not converge. Is
>> this because my system is too big? There are 28 atoms in the unit cell. My
>> input file is like this:
>> >(1)
>> >
>> >
>> >
>> >&CONTROL
>> >
>> >calculation = "scf",
>> >
>> >pseudo_dir = "/home/xiaolin/pseudo",
>> >
>> >outdir = "/home/xiaolin/test2",
>> >
>> >tstress=.true.,
>> >
>> >tprnfor=.true.,
>> >
>> >nstep=100,
>> >
>> >/
>> >
>> >&SYSTEM
>> >
>> >ibrav = 8,
>> >
>> >celldm(1) = 19.749526
>> >
>> >celldm(2) = 0.582432,
>> >
>> >celldm(3) = 0.454693,
>> >
>> >nat = 28,
>> >
>> >ntyp = 4,
>> >
>> >ecutwfc = 80.D0,
>> >
>> >/
>> >
>> >&ELECTRONS
>> >
>> >mixing_beta = 0.7,
>> >
>> >/
>> >
>> >&IONS
>> >
>> >/
>> >
>> >ATOMIC_SPECIES
>> >
>> >Li 6.941 Li.pbe-s-hgh.UPF
>> >
>> >Fe 55.845 Fe.pbe-sp-hgh.UPF
>> >
>> >P 30.97376 P.pbe-hgh.UPF
>> >
>> >O 15.9994 O.pbe-hgh.UPF
>> >
>> >ATOMIC_POSITIONS (alat)
>> >
>> >Li 0 0 0
>> >
>> >...
>> >
>> >K_POINTS (automatic)
>> >
>> >1 1 1 0 0 0
>> >
>> >
>> >
>> >
>> >(2)
>> >
>> >
>> >
>> >
>> >Normal modes for lifepo4
>> >
>> >&inputph
>> >
>> >tr2_ph=1.5d-5,
>> >
>> >amass(1)=6.941,
>> >
>> >amass(2)=55.845,
>> >
>> >amass(3)=30.97376,
>> >
>> >amass(4)=15.9994,
>> >
>> >outdir = '/home/xiaolin/test2',
>> >
>> >trans=.true.,
>> >
>> >asr=.true.,
>> >
>> >nogg=.true.,
>> >
>> >fildyn='dmat.lifepo4'
>> >
>> >/
>> >
>> >0.0 0.0 0.0
>> >
>> >
>> >
>> >
>> >
>> >
>> >
>> >Thank you in advance!
>> >
>> >
>> >
>> >
>> >Lin
>>
>>
>>
>>
>>
>>
>> ___
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>
>
>
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Re: [Pw_forum] phonon calculation not converge

[jqli14]

(1)employ k_points gamma instead of k_pionts automatic 1 1 1 0 0 0, although 
both give the same result, but the later does not call the gamma point specific 
algorithm to speed the calculation.
(2)if it can not converge within handreds of electronic steps, reduce the value 
of mixing_beta or change the mixing_mode.

Jiqiang Li


在 2015-10-29 07:57:58，"Xiaolin Xu"  写道：

>Dear all,
>
>
>I was doing phonon dispersion calculations for lithium iron phosphate. 
>However, the calculation speed is really slow and it does not converge. Is 
>this because my system is too big? There are 28 atoms in the unit cell. My 
>input file is like this:
>(1)
>
>
>
>&CONTROL
>
>calculation = "scf",
>
>pseudo_dir = "/home/xiaolin/pseudo",
>
>outdir = "/home/xiaolin/test2",
>
>tstress=.true.,
>
>tprnfor=.true.,
>
>nstep=100,
>
>/
>
>&SYSTEM
>
>ibrav = 8,
>
>celldm(1) = 19.749526
>
>celldm(2) = 0.582432,
>
>celldm(3) = 0.454693,
>
>nat = 28,
>
>ntyp = 4,
>
>ecutwfc = 80.D0,
>
>/
>
>&ELECTRONS
>
>mixing_beta = 0.7,
>
>/
>
>&IONS
>
>/
>
>ATOMIC_SPECIES
>
>Li 6.941 Li.pbe-s-hgh.UPF
>
>Fe 55.845 Fe.pbe-sp-hgh.UPF
>
>P 30.97376 P.pbe-hgh.UPF
>
>O 15.9994 O.pbe-hgh.UPF
>
>ATOMIC_POSITIONS (alat)
>
>Li 0 0 0
>
>...
>
>K_POINTS (automatic)
>
>1 1 1 0 0 0
>
>
>
>
>(2)
>
>
>
>
>Normal modes for lifepo4
>
>&inputph
>
>tr2_ph=1.5d-5,
>
>amass(1)=6.941,
>
>amass(2)=55.845,
>
>amass(3)=30.97376,
>
>amass(4)=15.9994,
>
>outdir = '/home/xiaolin/test2',
>
>trans=.true.,
>
>asr=.true.,
>
>nogg=.true.,
>
>fildyn='dmat.lifepo4'
>
>/
>
>0.0 0.0 0.0
>
>
>
>
>
>
>
>Thank you in advance!
>
>
>
>
>Lin






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[Pw_forum] phonon calculation not converge

[Xiaolin Xu]

Dear all,

I was doing phonon dispersion calculations for lithium iron phosphate.
However, the calculation speed is really slow and it does not converge. Is
this because my system is too big? There are 28 atoms in the unit cell. My
input file is like this:
(1)

&CONTROL

calculation = "scf",

pseudo_dir = "/home/xiaolin/pseudo",

outdir = "/home/xiaolin/test2",

tstress=.true.,

tprnfor=.true.,

nstep=100,

/

&SYSTEM

ibrav = 8,

celldm(1) = 19.749526

celldm(2) = 0.582432,

celldm(3) = 0.454693,

nat = 28,

ntyp = 4,

ecutwfc = 80.D0,

/

&ELECTRONS

mixing_beta = 0.7,

/

&IONS

/

ATOMIC_SPECIES

Li 6.941 Li.pbe-s-hgh.UPF

Fe 55.845 Fe.pbe-sp-hgh.UPF

P 30.97376 P.pbe-hgh.UPF

O 15.9994 O.pbe-hgh.UPF

ATOMIC_POSITIONS (alat)

Li 0 0 0

...

K_POINTS (automatic)

1 1 1 0 0 0


(2)


Normal modes for lifepo4

&inputph

tr2_ph=1.5d-5,

amass(1)=6.941,

amass(2)=55.845,

amass(3)=30.97376,

amass(4)=15.9994,

outdir = '/home/xiaolin/test2',

trans=.true.,

asr=.true.,

nogg=.true.,

fildyn='dmat.lifepo4'

/

0.0 0.0 0.0



Thank you in advance!


Lin
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[Pw_forum] Phonon calculation with soc

[Maedeh Zahedifar]

Dear all,

I want to calculate phonon with SOC. I just only add Two parameter in the
scf calculation for this: noncolin and lspinorb.

My calculation are good for pw.x and ph.x, but when I start to calculate
q2r.x and matdyn.x the program gives me this error:

 reading grid info from file tinisn_scfsoc.dyn0
  reading force constants from file tinisn_scfsoc.dyn1

 %%
 Error in routine q2r (1):
 file tinisn_scfsoc.dyn1 missing!
 %%



 %%
 Error in routine q2r (1):
 file tinisn_scfsoc.dyn1 missing!


Would you please tell me what is the problem?

Best,
Maedeh Zahedifar
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Re: [Pw_forum] phonon calculation for molecules

[Lorenzo Paulatto]

It means that the molecule is not stable (in DFT) or that its structure is
not properly relaxed.

Is it an isolated molecule or a molecular crystal? Are you sure it makes
sense to compute its elph?

Lorenzo Paulatto - Paris
On 17 Sep 2015 20:25, "Naiwrit Karmodak"  wrote:

> I calculated phonon for a molecule, but obtained negative frequencies at
> gamma point. What does this signify. I am providing the input file for ph.x
> and lambda .x There is some problem for the input file for lambda.x since
> it is not runing. Please provide a solution.
>
> Electron-phonon coefficients
>  &inputph
>   tr2_ph=1.0d-10,
>   prefix = 'phn'
>   fildvscf='phndv',
>   amass(1)=10.81,
>   outdir='./',
>   fildyn='phn.dyn',
>   electron_phonon='interpolated'
>el_ph_sigma=0.005,
>   el_ph_nsigma=10,
>   trans=.true.
>  /
> 0.0 0.0 0.0
>
> input file for lambda.x
>
> 50  0.0012  1
>  1
> 0.000  0.000  0.000   1.00
> lambda_1
> 0.10
>
>
>
> --
>
> Naiwrit Karmodak
> Research Scholar,
> C/o Prof E. D. Jemmis.
> Inorganic and Physical Chemistry,
> Indian Institute of Science, Bangalore-560012
>
>
>
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[Pw_forum] phonon calculation for molecules

[Naiwrit Karmodak]

I calculated phonon for a molecule, but obtained negative frequencies at
gamma point. What does this signify. I am providing the input file for ph.x
and lambda .x There is some problem for the input file for lambda.x since
it is not runing. Please provide a solution.

Electron-phonon coefficients
 &inputph
  tr2_ph=1.0d-10,
  prefix = 'phn'
  fildvscf='phndv',
  amass(1)=10.81,
  outdir='./',
  fildyn='phn.dyn',
  electron_phonon='interpolated'
   el_ph_sigma=0.005,
  el_ph_nsigma=10,
  trans=.true.
 /
0.0 0.0 0.0

input file for lambda.x

50  0.0012  1
 1
0.000  0.000  0.000   1.00
lambda_1
0.10



-- 

Naiwrit Karmodak
Research Scholar,
C/o Prof E. D. Jemmis.
Inorganic and Physical Chemistry,
Indian Institute of Science, Bangalore-560012
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Re: [Pw_forum] phonon calculation from 4.0.3 v error

[Paolo Giannozzi]

On Fri, Aug 7, 2015 at 4:04 AM, pourya 
wrote:

>
> I'm trying to calculate phonon dispersion by QE 4.0.3 v.
>

you shouldn't. It is a very old version

Paolo
-- 
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
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 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] 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
>>  &inputph
>>  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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>
>
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> 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
>   &inputph
>   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
>  &inputph
>  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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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
>  &inputph
>  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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> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



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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
 &inputph
 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 calculation using vdw-DF van der waals's correction

[Prasenjit Ghosh]

Dear Emine and others,

I have downloaded the development branch "espresso-ph" to test the phonon
calculations with vdW. Are there any special flags in the phonon input
files which we need to use? Also it seems that "rev-vdW-DF2" is not
available..the only available ones are vdW-DF1 and vdW-DF2 and
vdW-vv10. Am I right?

With regards,

Prasenjit

On 10 February 2015 at 15:55, Emine Kucukbenli  wrote:

> Hi all, I see in svn history that the development branch "espresso-ph" was
> created to implement exactly that and as far as i can see it is in working
> condition. I dont know how much it is aligned with the latest svn trunk
> (last branch update is on revision 9294) but you could give it a try and
> let us know how it works.cheers.emine
>
> On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater 
> wrote:
>
>>  Dear Debnath,
>> as of last November no vdW corrections are implemented for DFPT phonon
>> calculations (ph.x) yet.
>> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)
>>
>> You could revert to the FD scripts that are shipped with the 5.1 package.
>> (Folder FD in PHonon)
>>
>> Flo
>>
>> PS: If this information is outdated, I would be delighted to hear
>> otherwise :)
>>
>>
>> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
>>
>>Dear QE users
>>  Currently I am doing phonon calculation of bilayer germanene using
>> espresso-5.1 phonon package.  When I am use van der waals's effect through
>> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
>> mode have imaginary frequencies.
>>
>>  Can anyone please let me know whether phonon with van der Waals
>> functional is implemented or not?
>>
>>  With regards
>>  Debnath Talukdar
>>  IISER Pune
>>
>>
>> ___
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>>
>>
>>
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>>
>
>
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-- 
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IISER Pune,
Dr. Homi Bhabha Road, Pashan
Pune, Maharashtra 411008, India

Phone: +91 (20) 2590 8203
Fax: +91 (20) 2589 9790
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Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

[Emine Kucukbenli]

Hi all, I see in svn history that the development branch "espresso-ph" was
created to implement exactly that and as far as i can see it is in working
condition. I dont know how much it is aligned with the latest svn trunk
(last branch update is on revision 9294) but you could give it a try and
let us know how it works.cheers.emine

On Tue, Feb 10, 2015 at 6:50 AM, Florian Altvater 
wrote:

>  Dear Debnath,
> as of last November no vdW corrections are implemented for DFPT phonon
> calculations (ph.x) yet.
> (http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)
>
> You could revert to the FD scripts that are shipped with the 5.1 package.
> (Folder FD in PHonon)
>
> Flo
>
> PS: If this information is outdated, I would be delighted to hear
> otherwise :)
>
>
> Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
>
>Dear QE users
>  Currently I am doing phonon calculation of bilayer germanene using
> espresso-5.1 phonon package.  When I am use van der waals's effect through
> exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
> mode have imaginary frequencies.
>
>  Can anyone please let me know whether phonon with van der Waals
> functional is implemented or not?
>
>  With regards
>  Debnath Talukdar
>  IISER Pune
>
>
> ___
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>
>
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Re: [Pw_forum] Phonon calculation using vdw-DF van der waals's correction

[Florian Altvater]

Dear Debnath,
as of last November no vdW corrections are implemented for DFPT phonon
calculations (ph.x) yet.
(http://qe-forge.org/pipermail/pw_forum/2014-November/105531.html)

You could revert to the FD scripts that are shipped with the 5.1
package. (Folder FD in PHonon)

Flo

PS: If this information is outdated, I would be delighted to hear
otherwise :)


Am 09.02.2015 um 21:41 schrieb Debnath Talukdar:
> Dear QE users
> Currently I am doing phonon calculation of bilayer germanene using
> espresso-5.1 phonon package.  When I am use van der waals's effect
> through exchange-correlation functional(using flag:input_dft='vdW-DF')
> all phonon mode have imaginary frequencies.
>
> Can anyone please let me know whether phonon with van der Waals
> functional is implemented or not?
>
> With regards
> Debnath Talukdar
> IISER Pune
>
>
> ___
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[Pw_forum] Phonon calculation using vdw-DF van der waals's correction

[Debnath Talukdar]

Dear QE users
Currently I am doing phonon calculation of bilayer germanene using
espresso-5.1 phonon package.  When I am use van der waals's effect through
exchange-correlation functional(using flag:input_dft='vdW-DF') all phonon
mode have imaginary frequencies.

Can anyone please let me know whether phonon with van der Waals functional
is implemented or not?

With regards
Debnath Talukdar
IISER Pune
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[Pw_forum] Phonon Calculation Trouble

[宋志达]

Dear All:


I used ph.x to calculate the phonon frequencies at GAMMA point of Ta4Pd3Te16 
(its structure can be found at http://www.springermaterials.com).  I had 
relaxed the structure so that all forces was little than 1mRy/bohr. 


The first time I used parameters :
...
 conv_thr=1.0d-7 
ecutwfc=40
ecutrho=200
...
in self consistent calculation and parameters:
...
tr2_ph=1.0d-12,  
ldiag = .true.
start_irr = 1
last_irr = 33
...
/
0 0 0
in phonon calculations. Note that irrep1-irrep22 are Ag and irrep23-irrep33 are 
Bg (which are raman active), the rest irreducible representations are not raman 
active.  I got a reasonable results which can be comparable with experiment but 
with an exception that the lowest frequency was imaginary:
 freq (  1 -  1) =-28.6  [cm-1]   --> A_g R  
 freq ( 38 - 38) = 30.0  [cm-1]   --> A_g R  
 freq ( 39 - 39) = 36.3  [cm-1]   --> B_g R  
 ...


Therefore I enhanced my precision as:
...
 conv_thr=1.0d-8 
ecutwfc=40
ecutrho=300
...
--
...
tr2_ph=1.0d-14,  
ldiag = .true.
start_irr = 1
last_irr = 33
...
/
0 0 0
I expected to get a better result, but actually I got a worse one:
 freq (  1 -  1) =   -504.0  [cm-1]   --> A_g R  
 freq (  2 -  2) =   -333.9  [cm-1]   --> A_g R  
 freq (  3 -  3) =   -251.0  [cm-1]   --> A_g R  
 freq (  4 -  4) =   -140.0  [cm-1]   --> A_g R  
 freq ( 41 - 41) = 44.2  [cm-1]   --> A_g R  
..


I completely can't understand why. Can anybody help me ?


Thanks


--
Zhida Song
Institute of Physics
Chinese Academy of Sciences
P.O. Box 603, Beijing 100190, China


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[Pw_forum] Phonon calculation

[Vincenzo Verdolino]

Dear all,

Thanks for all your hints. Xhang, I had this feeling too and I did give a try 
to different version. At the end i managed to have no imaginary frequency. I am 
not 100% sure but it might be possible that sampling K-points with offset (i.e. 
12 12 12 1 1 1) was giving troubles. Moreover i have increased up to 15 15 15 
sampling with no offset. This is the kind of case where one belives to be 
converged (energy ok, structure ok etc) but you are not and phonon analysis 
tells you!

Now I stll have to fix a couple of issues becaus the soft modes Around gamma 
seems to be not perfectly linear wereas acustic should but this coud be a 
q-mash issue

I will keep u up to date

Vincenzo

Sent from my iPhone

> On 25/ago/2014, at 16:25, Xiaolong Zhang  wrote:
> 
> Dear Vincenzo Verdolino,
> 
> Same problem here, and this could be version dependent. I tested a system 
> with D3d symmetry. The QE4.3 and QE 5.1 give perfect phonon
> dispersion, but with QE5.0.x there is always small imaginary frequencies 
> around a high symmetric point (but not Gamma), you may try with
> latest QE or with some older one (like 4.3). Hope this helps.
> 
> 
> 
>> On Mon, Aug 25, 2014 at 7:04 PM, Vincenzo Verdolino > gmail.com> wrote:
>> I have personally tested several things...PW cutoff, k sampling fft 
>> mash...everything...the only missing thing is the phonon tr2 value...i am 
>> doing that right now and let you know
>> 
>> Vincenzo
>> 
>> Sent from my iPhone
>> 
>>> On 25/ago/2014, at 12:51, "jzlhubei at gmail.com"  
>>> wrote:
>>> 
>>> I have the similar problem with QE calculation with Phonon, I can not 
>>> reproduece the result of an article for negative frequency around Gamma.
>>> But I think that the tr2_ph to be 1.0d-14 is enough.
>>> and recently I found Blog talks abount this question for negative 
>>> frequency. BUt I can not get the idea why.I hope some senior user can give 
>>> insight
>>> comment on this question
>>> the Blog web is http://blog.sina.com.cn/s/blog_5f15ead20101rhyj.html
>>> 
>>> jzlhubei at gmail.com
>>>  
>>> From: Vincenzo Verdolino
>>> Date: 2014-08-25 17:05
>>> To: dalcorso; PWSCF Forum
>>> Subject: Re: [Pw_forum] Phonon calculation
>>> Hi Andrea,
>>> 
>>> 
>>> thank you for your answer, i will do that and give you updates if things 
>>> get better.
>>> 
>>> Vincenzo  
>>> 
>>> 
>>>> On Mon, Aug 25, 2014 at 10:40 AM, Andrea Dal Corso  
>>>> wrote:
>>>> I would start checking convergence with respect to tr2_ph.
>>>> 
>>>> HTH,
>>>> 
>>>> Andrea
>>>> 
>>>> 
>>>> 
>>>> On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
>>>> > ___
>>>> > Pw_forum mailing list
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>>>> > http://pwscf.org/mailman/listinfo/pw_forum
>>>> 
>>>> --
>>>> Andrea Dal CorsoTel. 0039-040-3787428
>>>> SISSA, Via Bonomea 265  Fax. 0039-040-3787249
>>>> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>>>> 
>>>> 
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> 
> 
> -- 
> Xiao-Long Zhang
> 
> Ph.D student,
> Institute of Physics, 
> Chinese Academy of Sciences
> 8 Nansanjie, Zhongguancun
> Beijing 100190, China
> Email:  xlzhang at iphy.ac.cn OR xlzhang.iop at gmail.com
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[Pw_forum] Phonon calculation

[Xiaolong Zhang]

Dear Vincenzo Verdolino,

Same problem here, and this could be version dependent. I tested a system
with D3d symmetry. The QE4.3 and QE 5.1 give perfect phonon
dispersion, but with QE5.0.x there is always small imaginary frequencies
around a high symmetric point (but not Gamma), you may try with
latest QE or with some older one (like 4.3). Hope this helps.



On Mon, Aug 25, 2014 at 7:04 PM, Vincenzo Verdolino <
vincenzo.verdolino at gmail.com> wrote:

> I have personally tested several things...PW cutoff, k sampling fft
> mash...everything...the only missing thing is the phonon tr2 value...i am
> doing that right now and let you know
>
> Vincenzo
>
> Sent from my iPhone
>
> On 25/ago/2014, at 12:51, "jzlhubei at gmail.com"  
> wrote:
>
> I have the similar problem with QE calculation with Phonon, I can not
> reproduece the result of an article for negative frequency around Gamma.
> But I think that the tr2_ph to be 1.0d-14 is enough.
> and recently I found Blog talks abount this question for negative
> frequency. BUt I can not get the idea why.I hope some senior user can give
> insight
> comment on this question
> the Blog web is http://blog.sina.com.cn/s/blog_5f15ead20101rhyj.html
>
> --
> jzlhubei at gmail.com
>
>
> *From:* Vincenzo Verdolino 
> *Date:* 2014-08-25 17:05
> *To:* dalcorso ; PWSCF Forum 
> *Subject:* Re: [Pw_forum] Phonon calculation
> Hi Andrea,
>
>
> thank you for your answer, i will do that and give you updates if things
> get better.
>
> Vincenzo
>
>
> On Mon, Aug 25, 2014 at 10:40 AM, Andrea Dal Corso 
> wrote:
>
>> I would start checking convergence with respect to tr2_ph.
>>
>> HTH,
>>
>> Andrea
>>
>>
>>
>> On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
>> > ___
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>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> Andrea Dal CorsoTel. 0039-040-3787428
>> SISSA, Via Bonomea 265  Fax. 0039-040-3787249
>> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>>
>>
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Ph.D student,
Institute of Physics,
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8 Nansanjie, Zhongguancun
Beijing 100190, China
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[Pw_forum] Phonon calculation

[jzlhu...@gmail.com]

I have the similar problem with QE calculation with Phonon, I can not 
reproduece the result of an article for negative frequency around Gamma.
But I think that the tr2_ph to be 1.0d-14 is enough.
and recently I found Blog talks abount this question for negative frequency. 
BUt I can not get the idea why.I hope some senior user can give insight
comment on this question
the Blog web is http://blog.sina.com.cn/s/blog_5f15ead20101rhyj.html



jzlhubei at gmail.com
 
From: Vincenzo Verdolino
Date: 2014-08-25 17:05
To: dalcorso; PWSCF Forum
Subject: Re: [Pw_forum] Phonon calculation
Hi Andrea,


thank you for your answer, i will do that and give you updates if things get 
better.

Vincenzo  


On Mon, Aug 25, 2014 at 10:40 AM, Andrea Dal Corso  wrote:
I would start checking convergence with respect to tr2_ph.

HTH,

Andrea



On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
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I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it


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[Pw_forum] Phonon calculation

[Vincenzo Verdolino]

I have personally tested several things...PW cutoff, k sampling fft 
mash...everything...the only missing thing is the phonon tr2 value...i am doing 
that right now and let you know

Vincenzo

Sent from my iPhone

> On 25/ago/2014, at 12:51, "jzlhubei at gmail.com"  
> wrote:
> 
> I have the similar problem with QE calculation with Phonon, I can not 
> reproduece the result of an article for negative frequency around Gamma.
> But I think that the tr2_ph to be 1.0d-14 is enough.
> and recently I found Blog talks abount this question for negative frequency. 
> BUt I can not get the idea why.I hope some senior user can give insight
> comment on this question
> the Blog web is http://blog.sina.com.cn/s/blog_5f15ead20101rhyj.html
> 
> jzlhubei at gmail.com
>  
> From: Vincenzo Verdolino
> Date: 2014-08-25 17:05
> To: dalcorso; PWSCF Forum
> Subject: Re: [Pw_forum] Phonon calculation
> Hi Andrea,
> 
> 
> thank you for your answer, i will do that and give you updates if things get 
> better.
> 
> Vincenzo  
> 
> 
>> On Mon, Aug 25, 2014 at 10:40 AM, Andrea Dal Corso  
>> wrote:
>> I would start checking convergence with respect to tr2_ph.
>> 
>> HTH,
>> 
>> Andrea
>> 
>> 
>> 
>> On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum at pwscf.org
>> > http://pwscf.org/mailman/listinfo/pw_forum
>> 
>> --
>> Andrea Dal CorsoTel. 0039-040-3787428
>> SISSA, Via Bonomea 265  Fax. 0039-040-3787249
>> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>> 
>> 
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
> 
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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[Pw_forum] Phonon calculation

[Vincenzo Verdolino]

Hi Andrea,


thank you for your answer, i will do that and give you updates if things
get better.

Vincenzo


On Mon, Aug 25, 2014 at 10:40 AM, Andrea Dal Corso 
wrote:

> I would start checking convergence with respect to tr2_ph.
>
> HTH,
>
> Andrea
>
>
>
> On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Andrea Dal CorsoTel. 0039-040-3787428
> SISSA, Via Bonomea 265  Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
> ___
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> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] Phonon calculation

[Andrea Dal Corso]

I would start checking convergence with respect to tr2_ph.

HTH,

Andrea



On Mon, 2014-08-25 at 07:25 +0200, Vincenzo Verdolino wrote:
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Andrea Dal CorsoTel. 0039-040-3787428
SISSA, Via Bonomea 265  Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it

[Pw_forum] Phonon calculation

[Vincenzo Verdolino]

Dear QE community,


I am dealing with phonon calculations on ferromagnetic bcc iron. I am trying to 
reproduce results published by Dal Corso and Gironcoli on Phys Rew B 62 (1) 
2000. I did several testing including K-points sampling, kinetic cut off and 
augmented charges, LDA and BPE potentials etc... Here it follows 1)the 
vc-relaxation input, 2)the scf single point on the optimized structure, 3) the 
phonon calculation input file, 4) the q2r input file, 5) the matdyn inputfile. 
Attached you will find a pdf reporting the obtained phonon dispersion. As you 
can see around GAMMA  i've got anoing soft mode with immaginary frequencies. I 
do have the same results both with LDA and PBE PP. Could any of you kindly 
check if 1)my pw.x input conditions are the same reported by Dal Corso and 2) 
do you have any idea why this system seems to be unstable along that direction? 
I suspect that's something with magnetic microstates or so...Just want to 
finally point out that I have same issues calculatin phonon at a given q vector 
(around GAMMA with no- furier interpolation) and also employing experimental 
lattice parameter. One more hint, my vc-relaxation converges to a=5.38 u.a. 
instead of 5.42 u.a. as published and residual bulk pressure 0.1-0.01 kbar

 &control
pseudo_dir = '/users/verdoliv/espresso/pseudo/IronPseudo/',
outdir='./',
prefix='iron_PBEexp',
restart_mode='restart',
title='phonongamma-scf',
calculation='vc-relax',
ndw = 56,
 /
 &system
ibrav=  3, celldm(1)=5.41,
nat=1, ntyp=1,
ecutwfc=25.0, ecutrho=400.0,
occupations='smearing', smearing='mv', degauss=0.01,
nbnd=10,
nspin=2,
starting_magnetization(1)=0.6,
 /
 &electrons
mixing_beta = 0.5,
conv_thr = 1.0d-10,
 /
 &IONS
 /
 &CELL
cell_dynamics='bfgs',
press_conv_thr=0.05D0,
 /
ATOMIC_SPECIES
 Fe  55.845 Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe0.000.000.00
K_POINTS automatic
16 16 16 0 0 0


---

 &control
pseudo_dir = '/users/verdoliv/espresso/pseudo/IronPseudo/',
outdir='./',
prefix='iron_PBEexp',
restart_mode='from_scratch',
tstress = .true.,
tprnfor = .true.,
calculation='scf',
ndw = 56,
wf_collect=.TRUE.,
 /
 &system
ibrav=  3, celldm(1)=5.3770438288,
nat=1, ntyp=1,
ecutwfc=25.0, ecutrho=400.0,
occupations='smearing', smearing='mv', degauss=0.01,
nbnd=10,
nspin=2,
starting_magnetization(1)=0.6,
 /
 &electrons
startingwfc='atomic',
mixing_beta = 0.5,
mixing_mode='local-TF',
conv_thr = 1.0d-10,
 /
 &IONS
 /
 &CELL
 /
ATOMIC_SPECIES
 Fe  55.845 Fe.pbe-nd-rrkjus.UPF
ATOMIC_POSITIONS
Fe0.000.000.00
K_POINTS automatic
16 16 16 0 0 0


--
ph.x input

phonons of Vinny's Iron
 &inputph
  tr2_ph=1.0d-14,
  prefix='iron_PBEexp_16x16x16',
  ldisp=.true.,
  nq1=4, nq2=4, nq3=4,
  amass(1)=55.845,
  
outdir='/mnt/lnec/verdoliv/AMMONIA/MONCH-LAST/PHONON/output/ph4_PBEexp_16x16x16/'
  epsil=.false.,
  fildyn='iron_ph4_PBEexp_16x16x16.dyn',
/

-
q2r.x input

&input
  zasr='simple',  fildyn='iron_ph4_PBEexp.dyn', flfrc='iron_ph4_PBEexp.fc',
 /


matdyn.x input

 &input
asr='simple',  amass(1)=55.845,
flfrc='iron_ph4_PBEexp_16x16x16.fc', 
flfrq='ironNtoGAMMA_PBEexp_16x16x16.freq'
 /
100
  0.495  0.495  0.000  0.000
  0.490  0.490  0.000  0.000
  0.485  0.485  0.000  0.000
  0.480  0.480  0.000  0.000
  0.475  0.475  0.000  0.000
  0.470  0.470  0.000  0.000
  0.465  0.465  0.000  0.000
  0.460  0.460  0.000  0.000
  0.455  0.455  0.000  0.000
  0.450  0.450  0.000  0.000
  0.445  0.445  0.000  0.000
  0.440  0.440  0.000  0.000
  0.435  0.435  0.000  0.000
  0.430  0.430  0.000  0.000
  0.425  0.425  0.000  0.000
  0.420  0.420  0.000  0.000
  0.415  0.415  0.000  0.000
  0.410  0.410  0.000  0.000
  0.405  0.405  0.000  0.000
  0.400  0.400  0.000  0.000
  0.395  0.395  0.000  0.000
  0.390  0.390  0.000  0.000
  0.385  0.385  0.000  0.000
  0.380  0.380  0.000  0.000
  0.375  0.375  0.000  0.000
  0.370  0.370  0.000  0.000
  0.365  0.365  0.000  0.000
  0.360  0.360  0.000  0.000
  0.355  0.355  0.000  0.000
  0.350  0.350  0.000  0.000
  0.345  0.345  0.000  0.000
  0.340  0.340  0.000  0.000
  0.335  0.335  0.000  0.000
  0.330  0.330  0.000  0.000
  0.325  0.325  0.000  0.000
  0.320  0.320  0.000  0.000
  0.315  0.315  0.000  0.000
  0.310  0.310  0.000  0.000
  0.305  0.305  0.000  0.000
  0.300  0.300  0.000  0.000
  0.295  0.295  0.000  0.000
  0.290  0.290  0.000  0.000
  0.285  0.285  0.000  0.000
  0.280  0.280  0.000  0.000
  0.275  0.275  0.000  0.000
  0.270  0.270  0.000  0.000
  0.265  0.265  0.000  0.000
  0.260  0.260  0.000  0.000
  0.255  0.255  0.000  0.000
  0.250  0.250  0.000  0.000
  0.245  0.245  0.000  0.000
  0.240  0.240  0.000  0.000
  0.235  0.235  0.000  0.000
  0.230  0.230  0.000  

[Pw_forum] phonon calculation with dispersion corrections

[Paolo Giannozzi]

On Mon, 2014-07-28 at 18:17 +0200, H. Lee wrote:

> If the scf calculation included the vdW corrections, does the phonon
> calculation automatically (without any command about vdW) include the
> vdW correction in the phonon calculation?

no: phonon calculations with Grimme correction is not implemented

P.


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

[Pw_forum] phonon calculation with dispersion corrections

[H. Lee]

Dear everyone:

I have a question on phonon calculation with dispersion corrections.

In order to include the (semi-empirical) vdW correction into phonon
calculation,
I first performed the scf calculation with the command "vdw_corr =
'Grimme-D2'",
then I performed the phonon calculation with PH.x.

But, I didn't found any command in the input lists of the phonon program,
PH.x.
Also, in the output of PH.x, there is no message about the vdW correction.

If the scf calculation included the vdW corrections, does the phonon
calculation automatically (without any command about vdW) include the vdW
correction in the phonon calculation?

Regards.

H. Lee
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[Pw_forum] phonon calculation

[Masoud Avi]

Hi
I am trying to do phonon calculation in the case of noncolin=.true. and
lspin=.true. I have some problems with fildyn. They are in .xml format.

Thanks fot your help,

masoud alavi
Shahid Chamran University of Ahvaz
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[Pw_forum] phonon calculation with spin-orbit

[Mohamad Moadeli]

Dear all,
 I am trying to do phonon calculation in the case of noncolin=.true. and
lspin=.true. I have some problems with fildyn. They are in .xml format, as
it could be seen in the attached file.
Thanks fot your help,

Mohammad Moaddeli
Shahid Chamran University of Ahvaz
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[Pw_forum] phonon Calculation

[Paolo Giannozzi]

On Sat, 2014-05-03 at 17:44 +0530, Saied Md Pratik wrote:

> If I don't mention asr='zero-dim' in the input section then also I am
> not getting the frequencies correctly. Now I am getting the following
> frequencies

plot the corresponding modes and maybe you will understand why they are
unstable

P.

> --
> # mode   [cm-1][THz]  IR
> 1   -132.06   -3.95900.1498
> 2   -131.77   -3.95030.1486
> 3   -109.35   -3.27820.0031
> 4   -108.74   -3.25990.0032
> 5 91.542.74430.0511
> 6127.223.81410.0142
> 7153.764.60950.0003
> 8164.034.91745.4586
> 9164.064.91855.4543
>10190.745.71824.0762
>11191.785.74930.0010
>12191.955.75440.6314
>13380.90   11.41920.
>14395.35   11.85220.0004
>15397.38   11.91320.0001
>16410.55   12.30810.0022
>17412.54   12.36770.0019
>18420.67   12.61140.0001
>19   1398.48   41.92550.0328
>20   1407.66   42.20075.2353
>21   1408.10   42.21375.5635
>22   1414.41   42.40290.0151
>23   1414.84   42.41580.3427
>24   1435.81   43.04467.0296
>25   1635.17   49.02100.
>26   1666.27   49.95360.
>27   1685.50   50.53000.0001
>28   1686.11   50.54840.
>29   3052.32   91.50640.5011
>30   3066.46   91.93033.0260
>31   3082.41   92.4082   45.2275
>32   3086.97   92.5451   19.4732
>33   3091.92   92.6934   41.1318
>34   3095.54   92.8020   33.9297
>35   3103.29   93.0342   38.8619
>36   3154.67   94.5747   67.2231
> 
> 
> 
> Thanking you.
> Pratik
> 
> 
> 
> 
> On Fri, 2014-05-02 at 14:09 +0530, Saied Md Pratik wrote:
> 
> > NH4Br crystal
> 
> > asr='zero-dim'
> 
> if it is a real crystal, you shouldn't use 'zero-dim'.
> If it is a molecule in a supercell, you may have unstable
> (and physically irrelevant) libration modes
> 
> >celldm(1) = 1.890359168
> 
> putting into celldm(1) the a.u. to A conversion factor
> is a bad habit in my opinion, and ot doesn't make sense
> if you specify your cell vectors in A:
> 
> > CELL_PARAMETERS angstrom
> >5.633079685   0.0   0.0
> >0.0   5.633079685   0.0
> >0.0   0.0   3.982678150
> 
> P.
> 
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> 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

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

[Pw_forum] phonon Calculation

[Saied Md Pratik]

Dear Sir,
If I don't mention asr='zero-dim' in the input section then also I am not
getting the frequencies correctly. Now I am getting the following
frequencies

--
# mode   [cm-1][THz]  IR
1   -132.06   -3.95900.1498
2   -131.77   -3.95030.1486
3   -109.35   -3.27820.0031
4   -108.74   -3.25990.0032
5 91.542.74430.0511
6127.223.81410.0142
7153.764.60950.0003
8164.034.91745.4586
9164.064.91855.4543
   10190.745.71824.0762
   11191.785.74930.0010
   12191.955.75440.6314
   13380.90   11.41920.
   14395.35   11.85220.0004
   15397.38   11.91320.0001
   16410.55   12.30810.0022
   17412.54   12.36770.0019
   18420.67   12.61140.0001
   19   1398.48   41.92550.0328
   20   1407.66   42.20075.2353
   21   1408.10   42.21375.5635
   22   1414.41   42.40290.0151
   23   1414.84   42.41580.3427
   24   1435.81   43.04467.0296
   25   1635.17   49.02100.
   26   1666.27   49.95360.
   27   1685.50   50.53000.0001
   28   1686.11   50.54840.
   29   3052.32   91.50640.5011
   30   3066.46   91.93033.0260
   31   3082.41   92.4082   45.2275
   32   3086.97   92.5451   19.4732
   33   3091.92   92.6934   41.1318
   34   3095.54   92.8020   33.9297
   35   3103.29   93.0342   38.8619
   36   3154.67   94.5747   67.2231


Thanking you.
Pratik



> On Fri, 2014-05-02 at 14:09 +0530, Saied Md Pratik wrote:
>
> > NH4Br crystal
>
> > asr='zero-dim'
>
> if it is a real crystal, you shouldn't use 'zero-dim'.
> If it is a molecule in a supercell, you may have unstable
> (and physically irrelevant) libration modes
>
> >celldm(1) = 1.890359168
>
> putting into celldm(1) the a.u. to A conversion factor
> is a bad habit in my opinion, and ot doesn't make sense
> if you specify your cell vectors in A:
>
> > CELL_PARAMETERS angstrom
> >5.633079685   0.0   0.0
> >0.0   5.633079685   0.0
> >0.0   0.0   3.982678150
>
> P.
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> 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

[Saied Md Pratik]

Dear All,
I am trying to calculate IR frequency of NH4Br crystal. In ph.in and
dynmat.in I have used asr=.true., and asr='zero-dim' respectively. So, I
should get 6 zero frequency due to asr option. But I am getting the
following frequencies

-
# mode   [cm-1][THz]  IR
1   -265.41   -7.95668.4124
2   -251.33   -7.53468.3177
3   -224.98   -6.74461.1717
4   -108.27   -3.24580.0181
5 -0.00   -0.0.
6 -0.00   -0.0.
7 -0.00   -0.0.
8  0.000.0.
9  0.000.0.
   10  0.000.0.
   11192.155.76040.0005
   12238.677.15530.4008
   13264.007.91443.5942
   14293.578.80120.6786
   15329.569.87991.7381
   16392.07   11.75390.0041
   17409.82   12.28620.0005
   18413.05   12.38280.0013
   19   1088.47   32.63151.3513
   20   1285.27   38.53132.2625
   21   1393.04   41.76241.9338
   22   1433.41   42.97253.7008
   23   1476.19   44.25501.3273
   24   1493.99   44.78881.1527
   25   1597.18   47.88210.6625
   26   1635.26   49.02380.
   27   1676.34   50.25540.0047
   28   1686.18   50.55050.
   29   2657.92   79.6825   28.6572
   30   2931.08   87.8715   14.0421
   31   3056.17   91.62150.2991
   32   3078.70   92.2970   18.7792
   33   3094.15   92.76037.0421
   34   3148.71   94.3958   61.3242
   35   3176.09   95.2167   69.5553
   36   3474.05  104.1493   36.0143
---

I am also giving my inputs also
---
scf.in
&control
calculation = 'scf',
title = 'NH4Br'
restart_mode = 'from_scratch'
tprnfor = .TRUE.
prefix = 'NH4Br',
outdir = '--'
pseudo_dir = '-'
nstep=1000
 /
 &system
ibrav = 0,
 nat = 12,
ntyp = 3,
nbnd = 60
tot_charge = 0
   celldm(1) = 1.890359168
ecutwfc = 30.00
ecutrho = 300.00
london  = .true.
london_s6   = 0.75
london_rcut = 200.00
 /
 &electrons
 electron_maxstep = 1000
  mixing_beta=0.3
  conv_thr = 1.0d-8
 diagonalization='david'
  diago_david_ndim = 4
/
 &CELL
   cell_dynamics='bfgs'
   press = 0.0
 /
ATOMIC_SPECIES
H1.00794   H.pbe-van_ak.UPF
Br   79.904   Br.pbe-van_mit.UPF
N14.0067   N.pbe-van_ak.UPF
ATOMIC_POSITIONS angstrom
N0.0   0.0   0.0
.
.
H0.0   4.781723484   3.381166715
K_POINTS automatic
6 6 60 0 0
CELL_PARAMETERS angstrom
   5.633079685   0.0   0.0
   0.0   5.633079685   0.0
   0.0   0.0   3.982678150


ph.in

&inputph
  tr2_ph=4.0d-17,
  prefix='---',
  outdir='--',
  amass(1)=1.d0,
  amass(2)=79.9d0,
  amass(3)=14.d0,
  asr=.true.,
  zue=.true.,
  epsil=.true.,
  trans=.true.,
  fildyn='NH4Br.dyn.xml',
 /
0.0 0.0 0.0


dynmat.in

 &input
  fildyn='NH4Br.dyn.xml',
  asr='zero-dim'
 /

--
Why I am getting such kind of frequencies and how can I solve it? Any
suggestions is highly appreciated.

Thanking you in advance.
Pratik
Kolkata, India
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[Pw_forum] phonon calculation

[Paolo Giannozzi]

On Fri, 2014-05-02 at 14:09 +0530, Saied Md Pratik wrote:

> NH4Br crystal

> asr='zero-dim'

if it is a real crystal, you shouldn't use 'zero-dim'. 
If it is a molecule in a supercell, you may have unstable 
(and physically irrelevant) libration modes

>celldm(1) = 1.890359168

putting into celldm(1) the a.u. to A conversion factor
is a bad habit in my opinion, and ot doesn't make sense
if you specify your cell vectors in A:

> CELL_PARAMETERS angstrom
>5.633079685   0.0   0.0
>0.0   5.633079685   0.0
>0.0   0.0   3.982678150

P.

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

[Pw_forum] phonon calculation

[xirainbow]

Yes, of course.

On Fri, Feb 21, 2014 at 7:52 PM, yelena  wrote:
> Hello!
>
> I was using ph.x to calculate phonons at gamma point. I got dynamical
> matrix for gamma and atomic displacement, mode symmetry...
> I was wondering if this all is possible to get for any other point (K,
> M...)?
> Best,
> Jelena Pesic
> PhD Student,
> Center for Solid State Physic and New Materials,
> Institute of Physics, Belgrade, Serbia
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 

Hui Wang
School of physics, Henan University of Science and Technology, Henan, China

[Pw_forum] phonon calculation

[Iyad AL-QASIR]

Hello,

Yes, you can get the phonons, eigenvectors, dynamical matrices for any
point.

Symmetries are only for Gamma.

Thank you


__
Iyad Al-Qasir, PhD
Assistant Professor

Department of Nuclear Engineering
University of Sharjah
Sharjah, UAE


On Fri, Feb 21, 2014 at 3:52 PM, yelena  wrote:

> Hello!
>
> I was using ph.x to calculate phonons at gamma point. I got dynamical
> matrix for gamma and atomic displacement, mode symmetry...
> I was wondering if this all is possible to get for any other point (K,
> M...)?
> Best,
> Jelena Pesic
> PhD Student,
> Center for Solid State Physic and New Materials,
> Institute of Physics, Belgrade, Serbia
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] phonon calculation

[yelena]

And I could get mode symmetry at any high-symmetry point?

On 21 Feb 2014 15:03, xirainbow wrote:
> Yes, of course.
>
> On Fri, Feb 21, 2014 at 7:52 PM, yelena  wrote:
>> Hello!
>>
>> I was using ph.x to calculate phonons at gamma point. I got 
>> dynamical
>> matrix for gamma and atomic displacement, mode symmetry...
>> I was wondering if this all is possible to get for any other point 
>> (K,
>> M...)?
>> Best,
>> Jelena Pesic
>> PhD Student,
>> Center for Solid State Physic and New Materials,
>> Institute of Physics, Belgrade, Serbia
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] phonon calculation

[yelena]

Hello!

I was using ph.x to calculate phonons at gamma point. I got dynamical 
matrix for gamma and atomic displacement, mode symmetry...
I was wondering if this all is possible to get for any other point (K, 
M...)?
Best,
Jelena Pesic
PhD Student,
Center for Solid State Physic and New Materials,
Institute of Physics, Belgrade, Serbia

[Pw_forum] Phonon calculation

[Uri Argaman]

Thank you for your reply.

>* It's worth to set nimage equal to the number of q-points *>* in the phonon 
>calculation? *
not necessarily so. Different wave-vectors may have different
workloads: not by order of magnitudes, but a low-symmetry
wave-vector may easily take 5 times more CPU than a high-symmetry
one.

But still as far as I understand is there any cost of doing it?
Am I loosing somthing by puting nimage=number of q-points in the dyn0 file?
I understand that some of the parallel images will be finished before the other,
But there is nothing I can do to speed it even more.

>* In addition I want to ask how the complexity of the phonon calculation*>* 
>depends on the number of the k-points (in the PW calculation) *
roughly linearly, but the number of actual k-points in phonon
calculations depends upon the symmetry and the wave-vector

>* and how the number of k-points affects the accuracy of the phonon*>* 
>calculation. *
more or less (more rather than less) in the same way as it affects
the calculation of other structural properties; quantities related
to the electric field (effective charges and dielectric tensors)
tend to converge more slowly with the number of k-points

P.

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



On 7 October 2013 09:48, Uri Argaman  wrote:

> It's worth to set nimage equal to the number of q-points in the phonon
> calculation? In addition I want to ask how the complexity of the phonon
> calculation depends on the number of the k-points (in the PW calculation)
> and how the number of k-points affects the accuracy of the phonon
> calculation.
>
> thank you
>
> Uri Argaman
>
> Ben-Gurion University, Israel
>
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[Pw_forum] Phonon calculation

[Paolo Giannozzi]

On Mon, 2013-10-07 at 09:48 +0300, Uri Argaman wrote:

> It's worth to set nimage equal to the number of q-points 
> in the phonon calculation? 

not necessarily so. Different wave-vectors may have different
workloads: not by order of magnitudes, but a low-symmetry
wave-vector may easily take 5 times more CPU than a high-symmetry
one. 

> In addition I want to ask how the complexity of the phonon calculation
> depends on the number of the k-points (in the PW calculation) 

roughly linearly, but the number of actual k-points in phonon
calculations depends upon the symmetry and the wave-vector

> and how the number of k-points affects the accuracy of the phonon
> calculation. 

more or less (more rather than less) in the same way as it affects 
the calculation of other structural properties; quantities related
to the electric field (effective charges and dielectric tensors)
tend to converge more slowly with the number of k-points

P.

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

[Pw_forum] Phonon calculation

[Uri Argaman]

It's worth to set nimage equal to the number of q-points in the phonon
calculation? In addition I want to ask how the complexity of the phonon
calculation depends on the number of the k-points (in the PW calculation)
and how the number of k-points affects the accuracy of the phonon
calculation.

thank you

Uri Argaman

Ben-Gurion University, Israel
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[Pw_forum] phonon calculation

[Banafshe Noori]

Dear Xirainbow:
Thank you very much for your reply.
What is "relax of phonon calculation?
My purpose was the relax calculation before doing calculation of frequency.


Message: 1Date: Sun, 2 Jun 2013 19:07:20 +0800

From: xirainbow 

Subject: Re: [Pw_forum] phonon calculation

To: Banafshe Noori , PWSCF Forum

??? 

Message-ID:

??? 

Content-Type: text/plain; charset=ISO-8859-1


Dear Banafshe Noori :


> can i use of press_conv_thr?  for a relax of phonon calculation?

? ? ? ? ? ? What is "relax of phonon calculation"? You can even do

phonon with experimental crystal lattices and atomic positions without

any relaxation.


> and why the stress on my system is too high?(-40kbar)

? ? ? ? ?  Take the output structure of pw.x as an input and relax it

again and again.


> What parameters do I need to be changed to reduce stress?

? ? ? ? ? ? Reduce press_conv_thr.


On Sun, Jun 2, 2013 at 2:36 PM, Banafshe Noori  wrote:

> Dear Xirainbow

>

> thank alot for your respond.

>

> I search in the input file of pwscf and saw that the is applied for a

> vc-relax calculation.

> can i use of press_conv_thr?  for a relax of phonon calculation?

> and why the stress on my system is too high?(-40kbar)

> What parameters do I need to be changed to reduce stress?

>

>

>

>

>

> Dear Banafshe Noori :

>? ? ? ? ? ?  press_conv_thr is the parameter to control the final stress.

>? ? ? ? ? ?  The default value for press_conv_thr is? 0.5D0 Kbar, which

> is good enough for most condition.

>

> On Sat, Jun 1, 2013 at 11:45 PM, Banafshe Noori  
> wrote:

>> Dear all

>>

>> I want to calculate phonon frequency. I did a relax for my system(carbon

>> nanotube) and saw that? the stress (Kbar) for this system is around

>> (-40Kbar). How can i decrease the stress on my system, and for an

>> acceptable

>> magnitude of ferquencey,? how much be the stress on system.?
>>
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[Pw_forum] phonon calculation

[xirainbow]

Dear Banafshe Noori :

> can i use of press_conv_thr   for a relax of phonon calculation?
What is "relax of phonon calculation"? You can even do
phonon with experimental crystal lattices and atomic positions without
any relaxation.

> and why the stress on my system is too high?(-40kbar)
   Take the output structure of pw.x as an input and relax it
again and again.

> What parameters do I need to be changed to reduce stress?
Reduce press_conv_thr.

On Sun, Jun 2, 2013 at 2:36 PM, Banafshe Noori  wrote:
> Dear Xirainbow
>
> thank alot for your respond.
>
> I search in the input file of pwscf and saw that the is applied for a
> vc-relax calculation.
> can i use of press_conv_thr   for a relax of phonon calculation?
> and why the stress on my system is too high?(-40kbar)
> What parameters do I need to be changed to reduce stress?
>
>
>
>
>
> Dear Banafshe Noori :
> press_conv_thr is the parameter to control the final stress.
> The default value for press_conv_thr is  0.5D0 Kbar, which
> is good enough for most condition.
>
> On Sat, Jun 1, 2013 at 11:45 PM, Banafshe Noori  
> wrote:
>> Dear all
>>
>> I want to calculate phonon frequency. I did a relax for my system(carbon
>> nanotube) and saw that  the stress (Kbar) for this system is around
>> (-40Kbar). How can i decrease the stress on my system, and for an
>> acceptable
>> magnitude of ferquencey,  how much be the stress on system.?
>>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 

Hui Wang
School of physics, Fudan University, Shanghai, China

[Pw_forum] phonon calculation

[Banafshe Noori]

Dear Xirainbow
?
thank alot for your respond. 

I search in the input file of pwscf and saw that the is applied for a vc-relax 
calculation.
can i use of press_conv_thr?? for a relax of phonon calculation?
and why the stress on my system is too high?(-40kbar)
What parameters do I need to be changed to reduce stress?
?




Dear Banafshe Noori :

? ? ? ? ? ? press_conv_thr is the parameter to control the final stress.

? ? ? ? ? ? The default value for press_conv_thr is? 0.5D0 Kbar, which

is good enough for most condition.


On Sat, Jun 1, 2013 at 11:45 PM, Banafshe Noori  wrote:

> Dear all

>

> I want to calculate phonon frequency. I did a relax for my system(carbon

> nanotube) and saw that? the stress (Kbar) for this system is around

> (-40Kbar). How can i decrease the stress on my system, and for an acceptable

> magnitude of ferquencey,? how much be the stress on system.?

>
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[Pw_forum] phonon calculation

[xirainbow]

Dear Banafshe Noori :
press_conv_thr is the parameter to control the final stress.
The default value for press_conv_thr is  0.5D0 Kbar, which
is good enough for most condition.

On Sat, Jun 1, 2013 at 11:45 PM, Banafshe Noori  wrote:
> Dear all
>
> I want to calculate phonon frequency. I did a relax for my system(carbon
> nanotube) and saw that  the stress (Kbar) for this system is around
> (-40Kbar). How can i decrease the stress on my system, and for an acceptable
> magnitude of ferquencey,  how much be the stress on system.?
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 

Hui Wang
School of physics, Fudan University, Shanghai, China

[Pw_forum] phonon calculation

[Banafshe Noori]

Dear all

I want to calculate phonon frequency. I did a relax for my system(carbon 
nanotube) and saw that? the stress (Kbar) for this system is around (-40Kbar). 
How can i decrease the stress on my system, and for an acceptable magnitude of 
ferquencey,? how much be the stress on system.?
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[Pw_forum] phonon calculation with no convergence

[moonf...@mail.sdu.edu.cn]

Dear all, 
I am doing phonon calculation.
and it ends  with error "No convergence has been achieved "
"  End of self-consistent calculation
 No convergence has been achieved 
 "

How can I solve it? Any suggestion will be apprecieted. 
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[Pw_forum] phonon calculation with no convergence

[Peram sreenivasa reddy]

 It is useful to reduce the "alpha_mix(1)" value. Default value is 0.7. You
can use 0.1. It will converge...

On Fri, May 31, 2013 at 7:56 AM, Sanjeev Gupta wrote:

> It is common problem, please try to look FAQ from the website.
> Further, one possible help to use alpha_mix and  nmix_ph, may solve your
> problem.
>
> Bests
> S
>
>
> On Thu, May 30, 2013 at 6:45 PM,  wrote:
>
>>  Dear all,
>> I am doing phonon calculation.
>> and it ends  with error "No convergence has been achieved "
>>
>> "  End of self-consistent calculation
>>
>>  No convergence has been achieved
>>  "
>>
>> How can I solve it? Any suggestion will be apprecieted.
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> With Best Regards,
>
> 
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> 
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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[Pw_forum] phonon calculation with no convergence

[Sanjeev Gupta]

It is common problem, please try to look FAQ from the website.
Further, one possible help to use alpha_mix and  nmix_ph, may solve your
problem.

Bests
S


On Thu, May 30, 2013 at 6:45 PM,  wrote:

> Dear all,
> I am doing phonon calculation.
> and it ends  with error "No convergence has been achieved "
>
> "  End of self-consistent calculation
>
>  No convergence has been achieved
>  "
>
> How can I solve it? Any suggestion will be apprecieted.
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
With Best Regards,


Dr. Sanjeev Kumar Gupta
Fulbright Post-Doctoral Scholar
Dept. of Physics
Michigan Technological University
1400 Townsend Drive, Houghton
MI 49931, USA

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[Pw_forum] phonon calculation in finite temperature

[Yue-Wen Fang]

Dear Dr. Wang,

as far as i  know, phonon calculation in finite temperature has not been
implemented up till now.

Best!
Yuewen

2013/3/25 wangwei 

> Dear,
> Whether the phonon calculation can be run in finite temperature by pwscf
> program? And how to set the temperature?
>
> With best regards and thanks for any reply!
>
> W. Wang
> Huaibei Normal University
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education
East China Normal University 
Phone: +86-18321726131
I will persist until I succeed!
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[Pw_forum] phonon calculation in finite temperature

[Jia Chen]

Dear Wang Wei,

You can do that by running a MD at finite temperature, then analyzing
the trajectory.

Bests

On Mon, Mar 25, 2013 at 12:11 AM, wangwei  
wrote:
> Dear,
> Whether the phonon calculation can be run in finite temperature by pwscf
> program? And how to set the temperature?
>
> With best regards and thanks for any reply!
>
> W. Wang
> Huaibei Normal University
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum



-- 
Jia Chen
webpage: www.princeton.edu/~jiachen

[Pw_forum] phonon calculation in finite temperature

[wangwei]

Dear,
Whether the phonon calculation can be run in finite temperature by pwscf 
program? And how to set the temperature?

With best regards and thanks for any reply!

W. Wang
Huaibei Normal University
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[Pw_forum] phonon calculation

[Paolo Giannozzi]

The most obvious explanation for a "davcio" problem is insufficient
disk space. You should first of all understand if it is reproducible,
if it happens on other machines, etc. Also note that non-collinear
spin-orbit phonon calculations are a relatively recent implementation.
You may have better luck with a more recent version of QE.

P.

On Dec 19, 2012, at 12:00 , farouk boutaiba wrote:

>
>
> Dear all,
>
> I try to calculate phonon for LiAu compound with QE 4.3.1.
>
> The input file are:
> -
> &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='LiAu',
> tprnfor = .true.,
> tstress =.true.,
> pseudo_dir = '/root/espresso-4.3.1/pseudo/',
> outdir='/home/lpmf/tmp/'
> /
> &system
> ibrav= 2, celldm(1) =11.97, nat= 4, ntyp= 2,
> lspinorb=.true.,
> noncolin=.true.,
> starting_magnetization=0.0,
> occupations='smearing',
> degauss=0.02,
> smearing='mp',
> ecutwfc =80.0,
> ecutrho =240.0,
> /
> &electrons
> mixing_beta = 0.7,
> conv_thr = 1.0d-8
> /
> ATOMIC_SPECIES
> Li 6.941 Li.pz-mt_fhi.upf
> Au 196.96 Au.pz-mt_fhi.upf
> ATOMIC_POSITIONS
> Li 0.00 0.00 0.00
> Au 0.25 0.25 0.25
> Au 0.50 0.50 0.50
> Li 0.75 0.75 0.75
> K_POINTS AUTOMATIC
> 4 4 4 1 1 1
> -- 
> -
> and:
>
> phonons of AlAs
> &inputph
> tr2_ph=1.0d-14,
> prefix='LiAu',
> ldisp=.true.,
> nq1=4, nq2=4, nq3=4
> amass(1)=06.941,
> amass(2)=196.96,
> outdir='/root/tmp/',
> fildyn='LiAu.dyn',
> /
> -- 
> ---
> For the first q-point it works, but for the last 5 q-points, i get  
> the following error message:
>
> %
> from davcio : error # 21
> error while writing to file
> %
> stopping
>
> Can someone help me?
>
> Sincerely,
>
> BOUTAIBA Farouk
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

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

[Pw_forum] phonon calculation

[Bramha Pandey]

On Wed, Dec 19, 2012 at 4:30 PM, farouk boutaiba wrote:

>
>
>
> Dear all,
>
> I try to calculate phonon for LiAu compound with QE 4.3.1.
>
> The input file are:
> -
>  &control
> calculation = 'scf'
> restart_mode='from_scratch',
> prefix='LiAu',
> tprnfor = .true.,
> tstress =.true.,
> pseudo_dir = '/root/espresso-4.3.1/pseudo/',
> outdir='/home/lpmf/tmp/'
>
> Here i can see your out directory which is not same as given in &inputph.

>  /
>  &system
> ibrav=  2, celldm(1) =11.97, nat=  4, ntyp= 2,
> lspinorb=.true.,
> noncolin=.true.,
> starting_magnetization=0.0,
> occupations='smearing',
> degauss=0.02,
> smearing='mp',
> ecutwfc =80.0,
> ecutrho =240.0,
>  /
>  &electrons
> mixing_beta = 0.7,
> conv_thr =  1.0d-8
>  /
> ATOMIC_SPECIES
>  Li
>   6.941  Li.pz-mt_fhi.upf
>  Au  196.96  Au.pz-mt_fhi.upf
> ATOMIC_POSITIONS
>  Li 0.00 0.00 0.00
>  Au 0.25 0.25 0.25
>  Au 0.50 0.50 0.50
>  Li 0.75 0.75 0.75
> K_POINTS AUTOMATIC
> 4 4 4 1 1 1
> ---
> and:
>
> phonons of AlAs
>  &inputph
>   tr2_ph=1.0d-14,
>   prefix='LiAu',
>   ldisp=.true.,
>   nq1=4, nq2=4, nq3=4
>   amass(1)=06.941,
>   amass(2)=196.96,
>   outdir='/root/tmp/',
>
> ?

>   fildyn='LiAu.dyn',
>  /
> -
> For the first q-point it works, but for the last 5 q-points, i get the 
> following error message:
>
> %
> from davcio : error #   21
> error while writing to file
> %
> stopping
>
> Can someone help
>  me?
>
> Everyone can help you except you can give your proper affiliation.

> Sincerely,
>
> BOUTAIBA Farouk
>
>
>
> ___
> 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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[Pw_forum] phonon calculation

[farouk boutaiba]

Dear all,
?
I try to calculate phonon for LiAu compound with QE 4.3.1.

The input file are:
-
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='LiAu',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '/root/espresso-4.3.1/pseudo/',
outdir='/home/lpmf/tmp/'
/
&system
ibrav=  2, celldm(1) =11.97, nat=  4, ntyp= 2,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =80.0,
ecutrho =240.0,
/
&electrons
mixing_beta = 0.7,
conv_thr =  1.0d-8
/
ATOMIC_SPECIES
Li
6.941  Li.pz-mt_fhi.upf
Au  196.96  Au.pz-mt_fhi.upf
ATOMIC_POSITIONS
Li 0.00 0.00 0.00
Au 0.25 0.25 0.25 
Au 0.50 0.50 0.50
Li 0.75 0.75 0.75
K_POINTS AUTOMATIC
4 4 4 1 1 1
---
and:

phonons of AlAs
&inputph
tr2_ph=1.0d-14,
prefix='LiAu',
ldisp=.true.,
nq1=4, nq2=4, nq3=4
amass(1)=06.941,
amass(2)=196.96,
outdir='/root/tmp/',
fildyn='LiAu.dyn',
/
-
For the first q-point it works, but for the last 5 q-points, i get the 
following error message:

%
from davcio : error #   21
error while writing to file 
%
stopping 

Can someone help
me?

Sincerely,

BOUTAIBA Farouk
Laboratory of Material 
University of Science and Technology of Oran
31000 Oran Algeria
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[Pw_forum] phonon calculation

[farouk boutaiba]

?
Dear all,
?
I try to calculate phonon for LiAu compound with QE 4.3.1.

The input file are:
-
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='LiAu',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = '/root/espresso-4.3.1/pseudo/',
outdir='/home/lpmf/tmp/'
/
&system
ibrav=  2, celldm(1) =11.97, nat=  4, ntyp= 2,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =80.0,
ecutrho =240.0,
/
&electrons
mixing_beta = 0.7,
conv_thr =  1.0d-8
/
ATOMIC_SPECIES
Li  6.941  Li.pz-mt_fhi.upf
Au  196.96  Au.pz-mt_fhi.upf
ATOMIC_POSITIONS
Li 0.00 0.00 0.00
Au 0.25 0.25 0.25 
Au 0.50 0.50 0.50
Li 0.75 0.75 0.75
K_POINTS AUTOMATIC
4 4 4 1 1 1
---
and:

phonons of AlAs
&inputph
tr2_ph=1.0d-14,
prefix='LiAu',
ldisp=.true.,
nq1=4, nq2=4, nq3=4
amass(1)=06.941,
amass(2)=196.96,
outdir='/root/tmp/',
fildyn='LiAu.dyn',
/
-
For the first q-point it works, but for the last 5 q-points, i get the 
following error message:

%
from davcio : error #   21
error while writing to file 
%
stopping 

Can someone help me?

Sincerely,

BOUTAIBA Farouk
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[Pw_forum] phonon calculation

[GAO Zhe]

Dear Abolore Musari:
In my opinion, lots of paper ran DFPT at 4x4x4 q-mesh. Sometimes (not often), 
3x3x3 q-mesh may also provide reasonable results.
The easiest way may be similar as k-mesh test, you can gradually increase the 
q-mesh from 2x2x2 to NxNxN until the frequencies converged (the threshold can 
be defined by yourself).

--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
 



At 2012-08-12 12:47:12,"Abolore Musari"  wrote:
>Dear sir.
>Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in
>my phonon calculation after my scf calculation.
>Am sorry l ask this type of question l will be so happy if u can kindly explain
>thanks
>Musari. A.A
>UNAAB Nigeria
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
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[Pw_forum] phonon calculation

[Stefano Baroni]

Just try a set of values of your choice, and then vary them until the accuracy 
of the results (which can be estimated by comparing results obtained from 
different values of nq1,nq2,nq3) pleases you. SB

On Aug 12, 2012, at 6:47 AM, Abolore Musari wrote:

> Dear sir.
> Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in
> my phonon calculation after my scf calculation.
> Am sorry l ask this type of question l will be so happy if u can kindly 
> explain
> thanks
> Musari. A.A
> UNAAB Nigeria
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni 
(skype)

La morale est une logique de l'action comme la logique est une morale de la 
pens?e - Jean Piaget

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[Pw_forum] phonon calculation

[Abolore Musari]

Dear sir.
Sir l just want to ask how do l know the proper nq1 nq2 nq3 to use in
my phonon calculation after my scf calculation.
Am sorry l ask this type of question l will be so happy if u can kindly explain
thanks
Musari. A.A
UNAAB Nigeria

[Pw_forum] phonon calculation at gamma point

[Anjali Singh]

Still my problem is not solved.I am doing phonon calculation at gamma point
for system of 96 atom for boron nitride.
my input file is

at gamma point
&inputph
  tr2_ph=1.0d-10,
  alpha_mix(1)=0.1,
  nmix_ph=2,
  prefix='BNR96',
  epsil=.false.,
  amass(1)=10.81,
  amass(2)=14.0,
  outdir='./tmp',
  fildyn='bn.dynG',
 /
0.0 0.0 0.0

and the error which I am getting in output file is

Self-consistent Calculation

 Pert. #  1: Fermi energy shift (Ry) = NaNNaN

  iter #   1 total cpu time : 12036.5 secs   av.it.:   3.6
  thresh= 0.100E-01 alpha_mix =  0.100 |ddv_scf|^2 =  NaN

it would be good if somebody can help me.

-- 
With Thanks and Regards
Anjali Singh
Material Theory Group
Theoretical Science Unit
Jawaharlal Nehru Centre for Advanced Scientific Research
Jakkur,Bangalore 560 064
India
email id : anjalisinghromi at gmail.com
phone no:+91-89703-58107
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[Pw_forum] Phonon calculation takes much time...................

[zafar rasheed]

Dear Paolo Giannaozzi
I am calculating phonon calculation for ZnS using 8 atoms. But it take a long 
time nearly 7 days to compleet calculation. I have dual core 1.866 GHz laptop 
with 2 Gb RAM. Am I putting some wrong parameter due to which this calculation 
is too slow. For 2 atoms calculation it take 6 to 7 hours.

Muhammad Zafar

PhD Scholar

Department of Physics

The Islamia University of Bahawalpur,Pakistan
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[Pw_forum] phonon calculation problem

[Paolo Giannozzi]

On Thu, 2012-02-23 at 20:27 +0900, Fen Hong wrote:

> I tried ?nat_todo? in *.ph.in, but frequency 
> does not show is the out file.

use (at your risk) option "ldiag" in conjunction with "nat_todo"

P.
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] phonon calculation problem

[Fen Hong]

Dear PWscf users and developers,
The frequency calculation is very time-consuming.
I read one paper, for example, isocynide molecule, they
only calculated partial vibrational spectra instead of full one.
Because the difference between  frequencies  from this two ways is marginal.
When isocynide adsorbed on Au(111) surface, the vibration of surface is not
considered because gold has quite large atomic mass compared with that of
first row atoms.

What I want to know is how to calculated particle frequency by fix the
position of the surface atoms.
I tried ?nat_todo? in *.ph.in, but frequency  doesnot show is the out file.

Is there someone know how to do particle frequency
Thank you

Best Regards,
Takai
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[Pw_forum] Phonon calculation with hybrids??

[Gabriele Sclauzero]

Il giorno 17/ott/2011, alle ore 19.08, Nandan Tandon ha scritto:
> 
> 
> 
> What is the "CVS" version?

Well, I should have said SVN... it's the online repository where developers can 
submit their changes and where you can find the latest changes to the code.
Have a look here
http://qe-forge.org/scm/?group_id=10

Cheers


Gabriele


> 
> Nandan.
> 
> 
> On Mon, Oct 17, 2011 at 12:22 PM, Gabriele Sclauzero
>  wrote:
>> 
>> Il giorno 17/ott/2011, alle ore 17.43, Nandan Tandon ha scritto:
>> 
>> Hello,
>> 
>> I was wondering whether phonon calculations can be done with hybrid
>> functionals?
>> 
>> I think i read somewhere that PAW cannot be used for phonon
>> calculations.
>> 
>> What's the connection between the two? (hybrids <--> PAW)
>> 
>> But from
>> the what i understand from comments in the phonon.f90, it appears that PAW
>> can
>> actually be used.
>> 
>> I think that phonon with PAW has been implemented and should be available at
>> least in the CVS version, if not in the latest distribution.
>> Here you can find the theory
>> http://prb.aps.org/abstract/PRB/v81/i7/e075123
>> Phonon with hybrids has not been implemented or is just on the way. Let's
>> wait for a reply by Paolo or Stefano dG.
>> GS
>> 
>> Any comments would be appreciated. Thanks in advance,
>> 
>> Nandan.
>> --
>> ***
>> Nandan Tandon
>> Department of Physics,
>> Worcester Polytechnic Institute,
>> 100 Institute Road,
>> Worcester, MA
>> *
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
>> ? Gabriele Sclauzero, EPFL SB ITP CSEA
>>PH H2 462, Station 3, CH-1015 Lausanne
>> 
>> 
>> 
>> 
>> 
>> 
>> 
>> ___
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://www.democritos.it/mailman/listinfo/pw_forum
>> 
>> 
> 
> 
> 
> -- 
> ***
> Nandan Tandon
> Department of Physics,
> Worcester Polytechnic Institute,
> 100 Institute Road,
> Worcester, MA
> *
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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[Pw_forum] Phonon calculation with hybrids??

[Gabriele Sclauzero]

Il giorno 17/ott/2011, alle ore 17.43, Nandan Tandon ha scritto:

> Hello,
> 
> I was wondering whether phonon calculations can be done with hybrid 
> functionals?
> 
> I think i read somewhere that PAW cannot be used for phonon
> calculations.

What's the connection between the two? (hybrids <--> PAW)

> But from
> the what i understand from comments in the phonon.f90, it appears that PAW can
> actually be used.

I think that phonon with PAW has been implemented and should be available at 
least in the CVS version, if not in the latest distribution.
Here you can find the theory
http://prb.aps.org/abstract/PRB/v81/i7/e075123

Phonon with hybrids has not been implemented or is just on the way. Let's wait 
for a reply by Paolo or Stefano dG.

GS

> 
> Any comments would be appreciated. Thanks in advance,
> 
> Nandan.
> -- 
> ***
> Nandan Tandon
> Department of Physics,
> Worcester Polytechnic Institute,
> 100 Institute Road,
> Worcester, MA
> *
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum


? Gabriele Sclauzero, EPFL SB ITP CSEA
   PH H2 462, Station 3, CH-1015 Lausanne







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[Pw_forum] Phonon calculation with hybrids??

[Nandan Tandon]

Actually, the two were independent statements. For hybrids i found no
information regarding
implementation in phonon program.

I was wondering the same for PAW as well. For PAW i now have the
reference. Thank you Gabriele!


What is the "CVS" version?

Nandan.


On Mon, Oct 17, 2011 at 12:22 PM, Gabriele Sclauzero
 wrote:
>
> Il giorno 17/ott/2011, alle ore 17.43, Nandan Tandon ha scritto:
>
> Hello,
>
> I was wondering whether phonon calculations can be done with hybrid
> functionals?
>
> I think i read somewhere that PAW cannot be used for phonon
> calculations.
>
> What's the connection between the two? (hybrids <--> PAW)
>
> But from
> the what i understand from comments in the phonon.f90, it appears that PAW
> can
> actually be used.
>
> I think that phonon with PAW has been implemented and should be available at
> least in the CVS version, if not in the latest distribution.
> Here you can find the theory
> http://prb.aps.org/abstract/PRB/v81/i7/e075123
> Phonon with hybrids has not been implemented or is just on the way. Let's
> wait for a reply by Paolo or Stefano dG.
> GS
>
> Any comments would be appreciated. Thanks in advance,
>
> Nandan.
> --
> ***
> Nandan Tandon
> Department of Physics,
> Worcester Polytechnic Institute,
> 100 Institute Road,
> Worcester, MA
> *
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
> ? Gabriele Sclauzero,?EPFL SB ITP CSEA
> ?? PH H2 462, Station 3,?CH-1015 Lausanne
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>



-- 
***
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*

[Pw_forum] Phonon calculation with hybrids??

[Nandan Tandon]

Hello,

I was wondering whether phonon calculations can be done with hybrid functionals?

I think i read somewhere that PAW cannot be used for phonon
calculations. But from
the what i understand from comments in the phonon.f90, it appears that PAW can
actually be used.

Any comments would be appreciated. Thanks in advance,

Nandan.
-- 
***
Nandan Tandon
Department of Physics,
Worcester Polytechnic Institute,
100 Institute Road,
Worcester, MA
*

[Pw_forum] Phonon calculation for Pnma structure

[Paolo Giannozzi]

On Wed, 2011-10-12 at 15:11 +0530, Pankaj Pankaj wrote:

> When i do SCF calculation for Pnma structure, do not see all
> symmetries present in system and find only 2 symmetries, which is not
> the case for Pnma. Also message displays symmetries with points 0.5
> 0.5 0.5 ignored.So i dont understand with this
> message, and only 2 symmetries, calculations are correct or
> not..and getting less symmetry points is a real
> problem with my calculation or something else. 
> 
> Please let me know where is problem,

the problem is that you, like everybody else, didn't bother looking into the 
user guide:
http://www.quantum-espresso.org/user_guide/node52.html#SECTION0001210190
-- 
Paolo Giannozzi, IOM-Democritos and University of Udine, Italy

[Pw_forum] Phonon calculation for Pnma structure

[Pankaj Pankaj]

On Tue, Oct 11, 2011 at 4:44 PM,  wrote:

> Send Pw_forum mailing list submissions to
>pw_forum at pwscf.org
>
> To subscribe or unsubscribe via the World Wide Web, visit
>http://www.democritos.it/mailman/listinfo/pw_forum
> or, via email, send a message with subject or body 'help' to
>pw_forum-request at pwscf.org
>
> You can reach the person managing the list at
>pw_forum-owner at pwscf.org
>
> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Pw_forum digest..."
>
>
> Today's Topics:
>
>   1. Re: Phonon Cal for Pnam Space group (Paolo Giannozzi)
>   2. Re: charge ordered state (Paolo Giannozzi)
>   3. ELF error with version 4.3 (psavita)
>   4. Re: problem in xspectra calculations (Niharika Joshi)
>   5. compilation QHA code (bhabya sahoo)
>   6. Re: compilation QHA code (Stefano Baroni)
>
>
> --
>
> Message: 1
> Date: Tue, 11 Oct 2011 09:57:15 +0200
> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] Phonon Cal for Pnam Space group
> To: PWSCF Forum 
> Message-ID: <55EDD6A0-8AC2-4ECA-BD0C-DA370B542474 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Oct 11, 2011, at 7:45 , Pankaj Pankaj wrote:
>
> > I am struggling to calculate the phonon spectrum of crystall
> > symmetry with Pnma having point group symmetry mmm (D2h)
> > in quantum espresso, which usually disregard this symmetry point
>
> what do you mean by "disregard"?
>
> P.
>
---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>


Hello Paolo,

I mean ...

When i do SCF calculation for Pnma structure, do not see all symmetries
present in system and find only 2 symmetries, which is not the case for
Pnma. Also message displays symmetries with points 0.5 0.5 0.5
ignored.So i dont understand with this message, and only 2
symmetries, calculations are correct or not..and getting
less symmetry points is a real problem with my calculation or something
else.

Please let me know where is problem,

>
>
>
>
>
> --
>
> Message: 2
> Date: Tue, 11 Oct 2011 10:02:22 +0200
> From: Paolo Giannozzi 
> Subject: Re: [Pw_forum] charge ordered state
> To: PWSCF Forum 
> Message-ID: <56638186-BB39-48AB-AA25-ED0396201F62 at democritos.it>
> Content-Type: text/plain; charset=US-ASCII; format=flowed
>
>
> On Oct 11, 2011, at 5:40 , hanghui chen wrote:
>
> > I have a general question. I want to calculate a charge
> > ordered state of nickelates.
>
> I am afraid that the general answer is "DFT is very bad at this"
>
> > I wonder if there is a way to give different charge density initial
> > guess on the two types of Ni atoms in QE?
>
> you may use two different Ni pseudopotential files that are
> the same except for the atomic charge density (field
> PP_RHOATOM)
>
> P.
> ---
> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>
>
> --
>
> Message: 3
> Date: Tue, 11 Oct 2011 13:52:27 +0530
> From: psavita 
> Subject: [Pw_forum] ELF error with version 4.3
> To: pw_forum at pwscf.org
> Message-ID:
><
> OF8E6AF5D0.4BA58AC6-ON65257926.002E0031-65257926.002E003C at crlindia.com>
>
> Content-Type: text/plain; charset="us-ascii"
>
> An HTML attachment was scrubbed...
> URL:
> http://www.democritos.it/pipermail/pw_forum/attachments/20111011/bae0d8f0/attachment-0001.htm
>
> --
>
> Message: 4
> Date: Tue, 11 Oct 2011 15:01:33 +0530 (IST)
> From: Niharika Joshi 
> Subject: Re: [Pw_forum] problem in xspectra calculations
> To: PWSCF Forum 
> Message-ID:
><1318325493.18035.YahooMailClassic at web95715.mail.in.yahoo.com>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hello Paolo Sir,
> Thank you for your reply.
> I tried running the xanes calculation after making the change in
> xspectra.f90. But it is still giving me the same message 'Could not find the
> element? C in the table of K edge energies!' at the end and leaving the
> output file incomplete.
> For some reason, the condition for 'if-loop' in mygetK.f90 is not getting
> satisfied and thus it is not getting executed. I wrote the variables sym and
> seuilK_tab(6) . For both variables it writes 'C' but does not enter the
> if-loop.
> -Niharika Joshi
> (project student, IISER Pune)
>
> ?
> --- On Fri, 7/10/11, Paolo Giannozzi  wrote:
>
> From: Paolo Giannozzi
>  
> Subject: Re: [Pw_forum] problem in xspectra calculations
> To: "PWSCF Forum" 
> Date: Friday, 7 October, 2011, 11:52 AM
>
> On Wed, 2011-09-28 at 18:29 +0530, Niharika Joshi wrote:
>
> > 'Could not find the element? C in the table of K edge energies!'
>
> it should be a compiler weirdness. Try to replace in xspectra.f90
> ?

[Pw_forum] phonon calculation error

[kangb...@lycos.co.kr]

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[Pw_forum] phonon calculation

[Mohammad Saghayezhian]

Hi,

I want to perform a phonon calculation using QE 4.1.2. The scf calculation
runs properly, but when I run ph.x
it does not go forward and stuck in this step;


 Program PHONONv.4.1.2  starts ...
 Today is 28Jun2011 at 10: 0:21

 Parallel version (MPI)

 Number of processors in use:  16
 K-points division: npool =2
 R & G space division:  proc/pool =8

 Ultrasoft (Vanderbilt) Pseudopotentials

The ph,in file is fine and runs well on other computres, here is the ph,in:

phonons
&inputph
  tr2_ph=1.0d-14,
  prefix='Au',
  ldisp=.true.,
  nq1=4 , nq2=4 , nq3=4,
  amass(1)=196.96655,
  outdir='/home-fs4/hp0070/data-stress/Au/LDA/FccC4.45/phonon/',
  fildyn='Au.dyn',
/

Do you have any idea why this happens?

any help would be appreciated.
thanks a lot


---
Mohammad Saghayezhian
Computational Condensed Matter Research Lab
Physics Department, Isfahan University of Technology, Isfahan, Iran

Tel lab: +98 311 391 3731 Fax Office: +98311 391 3746
---
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[Pw_forum] Phonon calculation of magnetic system

[Andrea Dal Corso]

The present status of the phonon code is written at the beginning of the
PH/phonon.f90 file:

  ! ... Presently implemented:
  ! ... dynamical matrix (q/=0)   NC [4], US [4], PAW [4]
  ! ... dynamical matrix (q=0)NC [5], US [5], PAW [4]
  ! ... dielectric constant   NC [5], US [5], PAW [3]
  ! ... born effective chargesNC [5], US [5], PAW [3]
  ! ... polarizability (iu)   NC [2], US [2]
  ! ... electron-phonon   NC [3], US [3]
  ! ... electro-optic NC [1]
  ! ... raman tensor  NC [1]
  !
  ! NC = norm conserving pseudopotentials
  ! US = ultrasoft pseudopotentials
  ! PAW = projector augmented-wave
  ! [1] LDA, 
  ! [2] [1] + GGA, 
  ! [3] [2] + LSDA/sGGA, 
  ! [4] [3] + Spin-orbit/nonmagnetic,
  ! [5] [4] + Spin-orbit/magnetic (experimental when available)

  ! Not implemented in ph.x:
  ! [6] [5] + constraints on the magnetization
  ! [7] [6] + Hubbard U
  ! [8] [7] + Hybrid functionals
  ! [9] ? + External Electric field

HTH,

Andrea

On Tue, 2011-06-14 at 09:45 +0200, Stefano Baroni wrote:
> Sounds like a weird question: "is it necessary to be more accurate,
> rather than less?"
> DFPT in magnetic systems has been implemented by A. Dal Corso
> including standard LSDA/GGA and spin-orbit interactions.
> I've heard somebody has been working on DFPT+U, but I am not sure of
> the status of the project
> This being said, you better answer your question, when and where you
> can: just do a few sample calculations including and excluding
> magnetic interactions and judge by yourself what is best ...
> Stefano B
> 
> On Jun 13, 2011, at 11:41 AM, mayank gupta wrote:
> 
> > Dear Users
> > 
> > Is it necessary to include magnetic interaction (spin) and Hubbard
> > term for phonon calculation of a magnetic system.
> > Thanks
> > 
> > 
> > 
> > Mayank
> > 
> > BHABHA ATOMIC RESEARCH CENTER
> > MUMBAI, INDIA
> > Office:  022-25595606
> > Home: 9920397437 / 9869834437
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> > 
> 
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -
> Trieste
> http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) /
> stefanobaroni (skype)
> 
> 
> La morale est une logique de l'action comme la logique est une morale
> de la pens?e - Jean Piaget
> 
> 
> Please, if possible, don't  send me MS Word or PowerPoint attachments
> Why? See:  http://www.gnu.org/philosophy/no-word-attachments.html
> 
> 
> 
> 
> 
> 
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[Pw_forum] Phonon calculation of magnetic system

[Stefano Baroni]

Sounds like a weird question: "is it necessary to be more accurate, rather than 
less?"
DFPT in magnetic systems has been implemented by A. Dal Corso including 
standard LSDA/GGA and spin-orbit interactions.
I've heard somebody has been working on DFPT+U, but I am not sure of the status 
of the project
This being said, you better answer your question, when and where you can: just 
do a few sample calculations including and excluding magnetic interactions and 
judge by yourself what is best ...
Stefano B

On Jun 13, 2011, at 11:41 AM, mayank gupta wrote:

> Dear Users
> 
> Is it necessary to include magnetic interaction (spin) and Hubbard
> term for phonon calculation of a magnetic system.
> Thanks
> 
> 
> 
> Mayank
> 
> BHABHA ATOMIC RESEARCH CENTER
> MUMBAI, INDIA
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> Home: 9920397437 / 9869834437
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(skype)

La morale est une logique de l'action comme la logique est une morale de la 
pens?e - Jean Piaget

Please, if possible, don't  send me MS Word or PowerPoint attachments
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[Pw_forum] Phonon calculation of magnetic system

[mayank gupta]

Dear Users

Is it necessary to include magnetic interaction (spin) and Hubbard
term for phonon calculation of a magnetic system.
Thanks



Mayank

BHABHA ATOMIC RESEARCH CENTER
MUMBAI, INDIA
Office: ?022-25595606
Home: 9920397437 / 9869834437

[Pw_forum] Phonon Calculation

[mayank gupta]

Hi


I have performed  phonon calculation for silver oxide with mesh size
8x8x8 and ecut off is 70 Ry erhocut=1050 Ry.  I have tested the total
energy convergence. We have used the pseudopotetial generated by using
 PBE . After SCF calculation we performed phonon calculation at
different pressure with 2x2x2 q point using default cutoff parameters
and calculate the gruneisen parameters. The calculated Gruneisen
parameter and thermal expansion are in agreement with our previous
calculation using  potential model lattice dynamics as well as with
experimental results. Again I have performed the same calculation with
4x4x4 q point mesh I find the entirely different result. my main
concern is around q=0 because around that I found the significant
change in phonon frequency. I have used matdyn.x to generate phonon
frequency at intermediate point. Further in acoustic sum rule if I
used asr=simple I am getting the negative frequency while asr=crystal
I didn't get any negative phonon frequency. So I am confused which sum
rule should use and how much q point I have to calculate. Kindly
suggest me .

Thanks  A lot


M K gupta

[Pw_forum] phonon calculation for optimized geometry -one subtle confusion

[mohnish pandey]

Yea dear Linh, I have used the converged cell parameter from vc-relax
calculation for scf run,

Thnaks,
mohnish

On Sun, Apr 18, 2010 at 8:33 PM, Ngoc Linh Nguyen  wrote:

>
> > Dear Hanyu !
> >  Thanks for your reply. As you now the default value
> > for
> > the pressure in PWSCF is 0.5.
>
> This value should be 0.0 as the default value (see in input PW website)
>
> > I am using that value as convergence
> > threshold
> > but when I am doing scf calculation with the geometrical parameters value
> > obtained from the vc-relax calculation the pressure value is different
> > from
> > vc-relax final run. And as you know pressure will effect the phonon
> > dispresion relation..Can you please give me any suggestion,
>
> Before doing scf calculations, have you changed the cell-parameters in scf
> input file as same as the converged cell-parameters from vc-relax?
>
> Best regards,
>
> Linh
>
>
>
> >
> > Thanks alot,
> > MOHNISH
> >
> > On Sun, Apr 18, 2010 at 3:00 PM, Hanyu  wrote:
> >
> >> dear mohnish :
> >> I think you should check it carefully again. I don't think it should
> >> be happen. In fact, the stress of scf and vc-relax should be the same.
> >> but if the stress is not the hydrostatic pressure, the result is not
> >> be believed. you have to relax the structure until the stress of the
> >> phase is what you want.
> >>
> >> best regards.
> >>
> >> Hanyu
> >>
> >> On Sun, Apr 18, 2010 at 11:16 AM, mohnish pandey
> >> 
> >> wrote:
> >> > Dear users,
> >> >   I want to do phonon calculation for some structures,
> >> but
> >> > after geometry optimization when I am using optimized geometry
> >> parameters
> >> > for scf calculation there is difference in stress of scf calculation
> >> and
> >> > vc-relax calculation which is changing phonon dispersion. Can anybody
> >> please
> >> > tell me if there is any option to use the data of relax or vc-relax
> >> > calculation for phonon dispersion.. Or can I doing phonon calculation
> >> along
> >> > with relax or vc-relax calculation.?
> >> > Thanks a lot in advance,
> >> >
> >> > --
> >> > Regards,
> >> > MOHNISH,
> >> > -
> >> > Mohnish Pandey
> >> > Y6927262,4th Year dual degree student,
> >> > Department of Chemical Engineering,
> >> > IIT KANPUR
> >> > 09235721300
> >> > -
> >> >
> >> > ___
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://www.democritos.it/mailman/listinfo/pw_forum
> >> >
> >> >
> >>
> >>
> >>
> >> --
> >> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=**=-=**=-=**=-=*=-=*=-=*=-=*=-=*=-
> >>  Hanyu Liu(?),
> >>  MS.
> >>  State key  Laboratory of Superhard Materials, Jilin University, China
> >>  Email: liuhanyu08 at mails.jlu.edu.cnouuing at gmail.com
> >> ___
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> >> Pw_forum at pwscf.org
> >> http://www.democritos.it/mailman/listinfo/pw_forum
> >>
> >
> >
> >
> > --
> > Regards,
> > MOHNISH,
> > -
> > Mohnish Pandey
> > Y6927262,4th Year dual degree student,
> > Department of Chemical Engineering,
> > IIT KANPUR
> > 09235721300
> > -
> > ___
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> -
>  Nguyen Ngoc Linh, PhD Student
>  c/o:   SISSA & CNR-INFM Democritos,
>via Beirut 2-4, 34014 Trieste (Italy)
>  email: nnlinh at sissa.it
>  phone: +39 04 03787 319
>  skype: ngoclinh84phys
> -
> "The physics is theoretical but the fun is real"
>
>
> 
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-- 
Regards,
MOHNISH,
-
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
-
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[Pw_forum] phonon calculation for optimized geometry -one subtle confusion

[Paolo Giannozzi]

On Apr 18, 2010, at 13:30 , mohnish pandey wrote:

> when I am doing scf calculation with the geometrical parameters
> value obtained from the vc-relax calculation the pressure value is
> different from vc-relax final run.

as explained a diverging number of times (even recently): the
plane-wave basis set used during variable-cell calculations is
determined by the given cutoff and the INITIAL cell. If you
make a calculation with the final geometry at the same cutoff,
you may get slightly different  results. The difference should
be small, though.

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