[Pw_forum] D3

[Tommaso Francese]

Dear all QE users,
being a newbie in QE, shall i ask you for what can be used the D3.x program and 
what can i ?see? with it? Is it necessary for obtaining the Raman spectra?
Besides, i?d like to ask you how to obtain the output file from dynmat.x 
suitable for gnuplot.

Thanks in advance,
Tommaso Francese,
Universit? C? Foscari di Venezia

[Pw_forum] D3 code (from the PHonon package) output

[Éric Germaneau]

Thank you Lorenzo for your help.

On 07/22/2014 03:40 PM, Lorenzo Paulatto wrote:
>
> Actually, there is an obvious mistake in what I wrote, this should be
> better:
>
> USE vlocal,   ONLY : vloc
> ! vloc must be initialized, this happens in init_vloc, called by hinit0
> and plenty other places
> ...
> allocate  (d3vloc( dfftp%nnr))
> do na_i = npert_i, npert_f
>  na = (na_i - 1) / 3 + 1
>  icart = na_i - 3 * (na - 1)
>  do jcart = 1, 3
> na_j = 3 * (na - 1) + jcart
> do kcart = 1, 3
>na_k = 3 * (na - 1) + kcart
>do ng = 1, ngm
>   gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2,
> na) + g (3, ng) * tau (3, na) )
>   fac = vloc (igtongl (ng), ityp (na) ) * tpiba**3 * omega
> *exp ((0.d0,1.d0)*gtau)
>   d3vloc (nl(ng),na_i, na_j, na_k) = fac * g (icart, ng) * g
> (jcart, ng) * g (kcart, ng)
>enddo
>   CALL invfft ('Dense', d3vloc, dfftp)
> enddo
>  enddo
> enddo
>
>
> cheers
>

-- 
?ric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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[Pw_forum] D3 code (from the PHonon package) output

[Lorenzo Paulatto]

Actually, there is an obvious mistake in what I wrote, this should be 
better:

USE vlocal,   ONLY : vloc
! vloc must be initialized, this happens in init_vloc, called by hinit0 
and plenty other places
...
allocate  (d3vloc( dfftp%nnr))
do na_i = npert_i, npert_f
na = (na_i - 1) / 3 + 1
icart = na_i - 3 * (na - 1)
do jcart = 1, 3
   na_j = 3 * (na - 1) + jcart
   do kcart = 1, 3
  na_k = 3 * (na - 1) + kcart
  do ng = 1, ngm
 gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, 
na) + g (3, ng) * tau (3, na) )
 fac = vloc (igtongl (ng), ityp (na) ) * tpiba**3 * omega 
*exp ((0.d0,1.d0)*gtau)
 d3vloc (nl(ng),na_i, na_j, na_k) = fac * g (icart, ng) * g 
(jcart, ng) * g (kcart, ng)
  enddo
 CALL invfft ('Dense', d3vloc, dfftp)
   enddo
enddo
enddo


cheers

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

[Pw_forum] D3 code (from the PHonon package) output

[Éric Germaneau]

Dear all,

The D3 code computes the 3rd derivatives of the potential in reciprocal 
space as well as complex calculations.
What I need is just the 3rd derivatives of the potential in real space.
 From the manual the code must compute them.
I'm wondering whether this intermediate calculation is printed out.
I actually, did not find any information about the output format/content.
Has anyone enough experiences with D3 to shed some light on this matter?
Thank you,

?ric.

-- 
?ric Germaneau (???), Specialist
Center for High Performance Computing
Shanghai Jiao Tong University
Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
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[Pw_forum] D3 code (from the PHonon package) output

[Lorenzo Paulatto]

Dear ?ric,
what you are looking for does not necessarily exists: the potential is 
composed of local and nonlocal parts. The non-local parts only make 
sense when applied to a wavefunction. In other words, you can compute 
 but not necessarily V^3(r). Also keep in mind that there 
is one derivative for each phonon, i.e. (3*nat)^3 derivatives.

That said, if you know what you are doing, the third derivative of the 
local part of the external potential  is computed in G-space in the 
first few lines of PHonon/D3/d3vrho.f90. It is also immediately 
multiplied by rho and integrated, but it's easy to skip that part, and 
even easier to FFT it to real space at the end.

This code should make what you want, no guarantee especially on +, - and 
"i" factors:

USE vlocal,   ONLY : vloc
! vloc must be initialized, this happens in init_vloc, called by hinit0 
and plenty other places
...
allocate  (d3vloc( dfftp%nnr))
do na_i = npert_i, npert_f
na = (na_i - 1) / 3 + 1
icart = na_i - 3 * (na - 1)
do jcart = 1, 3
   na_j = 3 * (na - 1) + jcart
   do kcart = 1, 3
  na_k = 3 * (na - 1) + kcart
  do ng = 1, ngm
 gtau = tpi * (g (1, ng) * tau (1, na) + g (2, ng) * tau (2, 
na) + g (3, ng) * tau (3, na) )
 fac = vloc (igtongl (ng), ityp (na) ) * tpiba**3 * omega 
*exp ((0.d0,1.d0)*gtau)
 d3vloc (nl(ng),na_i, na_j, na_k) = fac * g (icart, ng) * g 
(jcart, ng) * g (kcart, ng)
  enddo
   enddo
enddo
enddo
CALL fwfft ('Dense', d3vloc, dfftp)



On 07/21/2014 08:58 AM, ?ric Germaneau wrote:
> Dear all,
>
> The D3 code computes the 3rd derivatives of the potential in 
> reciprocal space as well as complex calculations.
> What I need is just the 3rd derivatives of the potential in real space.
> From the manual the code must compute them.
> I'm wondering whether this intermediate calculation is printed out.
> I actually, did not find any information about the output format/content.
> Has anyone enough experiences with D3 to shed some light on this matter?
> Thank you,
>
>?ric.
>
> -- 
> ?ric Germaneau (???), Specialist
> Center for High Performance Computing
> Shanghai Jiao Tong University
> Room 205 Network Center, 800 Dongchuan Road, Shanghai 200240 China
> M:germaneau at sjtu.edu.cn P:+86-136-4161-6480 W:http://hpc.sjtu.edu.cn
>
>
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
+33 (0)1 44 275 084 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/
23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

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[Pw_forum] d3.x on various q-points

[Lorenzo Paulatto]

On 04/09/2013 10:56 AM, Hugo LEVARD wrote:
>
> Thank you for you quick answer.
>
> I enclose the file, that is the exact file provided in the downloaded 
> package to run the example (14 in versin 4.2.1), with only a small 
> modification.
> Indeed, as you will see, I just substitute the X-points coordinates by 
> some other coordinates, for the d3.x (line 199) and the phonon 
> calculation (line 181).
> Or perhaps

Thank you for reporting,
there was indeed a bug triggered when the crystal has symmetry but the 
small group of the q-point has no symmetry. You can replace 
PHonon/D3/d3_setup.f90 with the version I've just uploaded to the SVN:
>
and recompile the D3 code to fix the problem.

bests

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

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[Pw_forum] d3.x on various q-points

[Hugo LEVARD]

Thank you for you quick answer.

I enclose the file, that is the exact file provided in the downloaded 
package to run the example (14 in versin 4.2.1), with only a small 
modification.
Indeed, as you will see, I just substitute the X-points coordinates by 
some other coordinates, for the d3.x (line 199) and the phonon calculation 
(line 181).
Or perhaps this is only why I think I am doing...

Once again, I have no trumble at all to run it on k-points belonging to 
high symmetry axis (1,0,0   0.5,0.5,0.5,   0.2,0.2,0.2   0.3,0.3,0 ).
The k-point here in the file is 0.3,0.2,0.1.

Regards




 
Hugo LEVARD
Doctorant
EDF ? R&D
IRDEP - EFESE
6 Quai Watier - BP 49
78401 Chatou
 
hugo.levard at edf.fr
T?l. : 01 30 87 90 28
Fax : 01 30 87 85 65

Un geste simple pour l'environnement, n'imprimez ce message que si vous en 
avez l'utilit?.




lorenzo.paulatto at impmc.upmc.fr 
Envoy? par : pw_forum-bounces at pwscf.org
09/04/2013 10:33
Veuillez r?pondre ?
lorenzo.paulatto at impmc.upmc.fr; Veuillez r?pondre ?
pw_forum at pwscf.org


A
pw_forum at pwscf.org
cc

Objet
Re: [Pw_forum] d3.x on various q-points






On 04/09/2013 09:07 AM, Hugo LEVARD wrote:
I am trying to understand an error occuring on third order anharmonic 
calculation with d3.x. 
The default example works perfectly (q=(1 0 0)), but when I just change 
the q-point on which the calculation is done, I do not always get a 
result. 
With, for instance, q=(0.3 0.2 0.1) 
+ In version 4.3.2, the tensor components are simply "NaN". 
+ In version 5.0.2, the calculation fail with an I/O error ("error in 
routine davcio"). 
From the panel of q -points I have tried, it seems to me that this problem 
arises when leaving the high symmetry line in the BZ. 

Dear Hugo,
the d3.x calculation has to be done following a strict order. Did you 
precede the d3.x calculation with a phonon calculation at the same point? 
With the same prefix and outdir?

Anyway, please send me the three inputs (pw, ph, d3) as well as any script 
you are using to run them and I'll try to reproduce your problem: without 
it is impossible to say anything definitive.

cheers

-- 
Dr. Lorenzo Paulatto 
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
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[Pw_forum] d3.x on various q-points

[Lorenzo Paulatto]

On 04/09/2013 09:07 AM, Hugo LEVARD wrote:
> I am trying to understand an error occuring on third order anharmonic 
> calculation with d3.x.
> The default example works perfectly (q=(1 0 0)), but when I just 
> change the q-point on which the calculation is done, I do not always 
> get a result.
> With, for instance, q=(0.3 0.2 0.1)
> + In version 4.3.2, the tensor components are simply "NaN".
> + In version 5.0.2, the calculation fail with an I/O error ("error in 
> routine davcio").
> From the panel of q -points I have tried, it seems to me that this 
> problem arises when leaving the high symmetry line in the BZ.

Dear Hugo,
the d3.x calculation has to be done following a strict order. Did you 
precede the d3.x calculation with a phonon calculation at the same 
point? With the same prefix and outdir?

Anyway, please send me the three inputs (pw, ph, d3) as well as any 
script you are using to run them and I'll try to reproduce your problem: 
without it is impossible to say anything definitive.

cheers

-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC -- CNRS & Universit? Paris 6
phone: +33 (0)1 44275 084 / skype: paulatz
www:   http://www-int.impmc.upmc.fr/~paulatto/
mail:  23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05

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[Pw_forum] d3.x on various q-points

[Hugo LEVARD]

Dear all,

I am trying to understand an error occuring on third order anharmonic 
calculation with d3.x.
The default example works perfectly (q=(1 0 0)), but when I just change 
the q-point on which the calculation is done, I do not always get a 
result.
With, for instance, q=(0.3 0.2 0.1)
+ In version 4.3.2, the tensor components are simply "NaN".
+ In version 5.0.2, the calculation fail with an I/O error ("error in 
routine davcio").
From the panel of q -points I have tried, it seems to me that this problem 
arises when leaving the high symmetry line in the BZ.

I was wondering wheither anybody noticed such behavior, and if yes I would 
be pleased to know how to deal with it.

Best regards

Hugo Levard
IRDEP - EDF R&D
Chatou, France
hugo.levard at edf.fr


 
Hugo LEVARD
Doctorant
EDF ? R&D
IRDEP - EFESE
6 Quai Watier - BP 49
78401 Chatou
 
hugo.levard at edf.fr
T?l. : 01 30 87 90 28
Fax : 01 30 87 85 65

Un geste simple pour l'environnement, n'imprimez ce message que si vous en 
avez l'utilit?.




Ce message et toutes les pi?ces jointes (ci-apr?s le 'Message') sont ?tablis ? 
l'intention exclusive des destinataires et les informations qui y figurent sont 
strictement confidentielles. Toute utilisation de ce Message non conforme ? sa 
destination, toute diffusion ou toute publication totale ou partielle, est 
interdite sauf autorisation expresse.

Si vous n'?tes pas le destinataire de ce Message, il vous est interdit de le 
copier, de le faire suivre, de le divulguer ou d'en utiliser tout ou partie. Si 
vous avez re?u ce Message par erreur, merci de le supprimer de votre syst?me, 
ainsi que toutes ses copies, et de n'en garder aucune trace sur quelque support 
que ce soit. Nous vous remercions ?galement d'en avertir imm?diatement 
l'exp?diteur par retour du message.

Il est impossible de garantir que les communications par messagerie 
?lectronique arrivent en temps utile, sont s?curis?es ou d?nu?es de toute 
erreur ou virus.


This message and any attachments (the 'Message') are intended solely for the 
addressees. The information contained in this Message is confidential. Any use 
of information contained in this Message not in accord with its purpose, any 
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[Pw_forum] d3.x with LSDA

[Sergey Nikolaev]

 Dear all,

I was trying to use d3.x and got:?
Error in routine d3_readin (1):
lsda not implemented

Is it still not implemented? Or maybe it is under implementation...
Thank you in advance Sergey Nikolaev, PhD student
UrFU, Yekaterinburg, Russia
?
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[Pw_forum] D3.x limited to Gamma point?

[Stefano Baroni]

On Nov 30, 2012, at 6:35 PM, Badescu, Stefan wrote:

> Greetings,
>  
> I am trying to understand a detail of the D3 suite. Some literature suggests 
> that it can be used to calculate the decay of phonons at any q-point.

The theory being the code can. The code itself, I am afraid, cannot ...

> Looking at the code and at the inpt required by d3.x though, my first 
> interpretation is that it works for Gamma phonon decaying through a q,-q 
> channel.

right

>  In the calculation of force constant derivatives, the d3.x program requires
> the perturbed densities at q0=0 and at the q of the decay channel, producing 
> V^(3)(0,q,-q) .
> To calculate V^(3)(k,q,k-q), does it make any sense to input fildrho given by 
> a calculation at q, and  fild0rho given by a calculation at k?

I am afraid it does not ...

> The calculation seems to work but I am not sure whether it is meaningful, 
> i.e., whether this can be used to calculate the decay of a k-point phonon 
> through q and a k-q phonons.

I think that the way from "producing numbers" to "actually working" (i.e. 
producing meaningful numbers) is a long one. The habit to use ready-to-use 
complex computer codes may sometimes make it seem shorter ...

As far as I understand, the "long way" is actually being walked by Francesco 
Mauri's group in Paris.

Stefano


---
Stefano Baroni -  http://stefano.baroni.me, stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of 
Materials, EPF Lausanne (untill March 2013)

I believe in the despotism of human life and happiness against the liberty of 
money and possessions - John Steinbeck

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[Pw_forum] D3.x limited to Gamma point?

[Badescu, Stefan]

Thank you, this helps. That is what I thought after reading the theory (in 
particular the 2001 RMP review of DFPT) - that D3 works only at Gamma. I just 
wanted to check whether I didn't get lucky somehow with the code :-).



Regards,

--Stefan






From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on behalf 
of Stefano Baroni [bar...@sissa.it]
Sent: Friday, November 30, 2012 1:39 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] D3.x limited to Gamma point?


On Nov 30, 2012, at 6:35 PM, Badescu, Stefan wrote:

Greetings,



I am trying to understand a detail of the D3 suite. Some literature suggests 
that it can be used to calculate the decay of phonons at any q-point.

The theory being the code can. The code itself, I am afraid, cannot ...

Looking at the code and at the inpt required by d3.x though, my first 
interpretation is that it works for Gamma phonon decaying through a q,-q 
channel.

right


 In the calculation of force constant derivatives, the d3.x program requires

the perturbed densities at q0=0 and at the q of the decay channel, producing 
V^(3)(0,q,-q) .
To calculate V^(3)(k,q,k-q), does it make any sense to input fildrho given by a 
calculation at q, and  fild0rho given by a calculation at k?

I am afraid it does not ...

The calculation seems to work but I am not sure whether it is meaningful, i.e., 
whether this can be used to calculate the decay of a k-point phonon through q 
and a k-q phonons.

I think that the way from "producing numbers" to "actually working" (i.e. 
producing meaningful numbers) is a long one. The habit to use ready-to-use 
complex computer codes may sometimes make it seem shorter ...

As far as I understand, the "long way" is actually being walked by Francesco 
Mauri's group in Paris.

Stefano


---
Stefano Baroni -  http://stefano.baroni.me<http://stefano.baroni.me/>, 
stefanobaroni (skype)
on leave of absence from SISSA, Trieste, presently at the Department of 
Materials, EPF Lausanne (untill March 2013)

I believe in the despotism of human life and happiness against the liberty of 
money and possessions - John Steinbeck

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[Pw_forum] D3.x limited to Gamma point?

[Badescu, Stefan]

Greetings,



I am trying to understand a detail of the D3 suite. Some literature suggests 
that it can be used to calculate the decay of phonons at any q-point. Looking 
at the code and at the inpt required by d3.x though, my first interpretation is 
that it works for Gamma phonon decaying through a q,-q channel.



In the calculation of force constant derivatives, the d3.x program requires

the perturbed densities at q0=0 and at the q of the decay channel, producing 
V^(3)(0,q,-q) .

To calculate V^(3)(k,q,k-q), does it make any sense to input fildrho given by a 
calculation at q, and  fild0rho given by a calculation at k? The calculation 
seems to work but I am not sure whether it is meaningful, i.e., whether this 
can be used to calculate the decay of a k-point phonon through q and a k-q 
phonons.



Thank you for any hint.

--Stefan
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[Pw_forum] d3.x: Symmetry operation in third-order anharmonic force tensor of Si

[Lorenzo Paulatto]

In data 25 gennaio 2011 alle ore 06:13:48, Haru Deku  
 ha scritto:
> I am a really beginner for use of d3.x, and may be this problem comes  
> from a lack of my attentiveness to the calculation.

Dear Haru,
the d3 code has not been used very often, I'm pretty sure it contains  
quite a few bugs and behaves in unexpected ways from times to times.  
However, I'm not sure you there is a problem in your case.

I can see you have 6 modes, that thanks to symmetry are 2-fold degenerate.  
Hence you can mix together the lines and columns of the D3 tensor that  
correspond to degenerate modes without changing any of the observable  
quantities that can be derived from it.

If you check the output of the D3 calculation you'll see that the  
displacement patter used in the (0,0,1) and in the (0,1,0) calculation are  
indeed very different, albeit equivalent. Please not that the same  
"problem" exists for the phonon calculation, but the D2 matrix has a  
pretty obvious and simply related observable (the eigenvalues) that you  
can promptly compare and is gauge invariant.

best regards


-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Universit? Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/

[Pw_forum] d3.x: Symmetry operation in third-order anharmonic force tensor of Si

[Haru Deku]

Dear all


I want to examine the lifetime of phonon at Gamma-point via the calculations
of phonon-phonon interaction with use of d3.x.

Recently I encountered one problem rerating on the symmetry operation of the
third-order anharmonic force tensor of Si.






(1) I calculated the tensor at q=(0,0,1) (X-point) following the strategy
shown in example 14, with PWSCF ver4.1. Then, I obtained the anharmonic
tensor ( see please, "si.anh_X" attached with this mail), and I confirmed it
is completely the same as the one seen in reference in example 14.


(2) Next, I calculated the tensor at q=(0,1,0) which point is equivalent to
X-point, and anharmonic force tensor at q=(0,0,1) is obtained by symmetry
operation.



I expected that the tensor obtained in (1) SHOULD be equivalent to that in
(2) after symmetry operation due to the equivalence in q-points.



However, contrary to the expectation, a different result is observed in the
anharmonic tensor at q=(0,0,1) obtained by the symmetry operation ( from
q(0,1,0) to q(0,0,1)), see please, "si. anh_X_2"); actually, some components
are same but considerable difference are observed.


I'd like to know what is wrong in my calculation/input-files/strategy on the
computation.


--

I am a really beginner for use of d3.x, and may be this problem comes from a
lack of my attentiveness to the calculation.

I'm so sorry for disturbing your time, but If you could give me some helps,
I really appreciate for your kindness.


I attached some files; the input and output files that are in
"files.tar.gz".



I'd like to say thank you very much, in advance.


Haruhiko Dekura









Haruhiko Dekura


Postdoctoral Fellow

Senior Research Fellow Center, Ehime University, 2?5 Bunkyo-cho, Matsuyama,
Ehime 790-8577, Japan

=
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[Pw_forum] d3 errors in file reading

[matthieu verstraete]

Hello again - some progress: I have made d3 work for the gamma point,
with the mpi executable and a single processor (and -inp thanks to
Paolo's patch).

Now I would like to get the corrections for other q-points, and I'm
again getting davcio error messages. I have isolated the possible
calls to phq_init (called from d3toten), wherein there are two calls
to davcio: one for all q and one which is not used for q=Gamma (line
196 to get evq) - the likely culprit. The strange things are
1) this has been called before, during the phonon run, and everything was fine
2) the wfc file is complete: I used
wf_collect = .true.
so there is no reason davcio could be looking for something else.
Could the call to phq_init from d3toten be looking for other files
that ph.x did not need? Are there other files which need to be
"collected" because I did the phonons in parallel?

I have also tried d3 in parallel (32 procs like the phonons) and it
fails very quickly.
Log file:
>>>
 READING PATTERNS FROM FILE sb.drho02.pat
 READING PATTERNS FROM FILE sb.drho01.pat
<<<
sb.drho01 is present.

Error file:
<<<
"io_pattern.F90", line 45: 1525-001 The READ statement on the file
./_ph0sb.sb.drho01.pat cannot be completed because the end of the file
was reached.  The program will stop.
>>>
Again, _ph0sb.sb.drho01.pat is present.

Any hints? I have the impression it's not a bug, but I have no way of
knowing which file is corrupted or missing...

Thanks

Matthieu

On Wed, Sep 29, 2010 at 2:02 PM, Paolo Giannozzi  
wrote:
> matthieu verstraete wrote:
>
>> - is d3 fully parallelized? Can I run it with more?
>
> you can, but I think you need to run d3 on the same number
> of processors as for ph.x
>
> P.
> --
> Paolo Giannozzi, Democritos and University of Udine, Italy
> ___
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
~~
Prof. Matthieu Verstraete

Universite de Li?ge
Institut de Physique, Bat. B5, 3/7
All?e du 6 aout, 17
B- 4000 Sart Tilman, Li?ge
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax?? : +32 4 366 36 29

Mail : matthieu.verstraete at ulg.ac.be
? ? ? ? ? matthieu.jean.verstraete at gmail.com

[Pw_forum] d3 errors in file reading

[Paolo Giannozzi]

matthieu verstraete wrote:

> - is d3 fully parallelized? Can I run it with more?

you can, but I think you need to run d3 on the same number
of processors as for ph.x

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

[Pw_forum] d3 errors in file reading

[matthieu verstraete]

Brilliant, thanks Paolo. The parallel executable with the added
input_from_file appears to be working. For the moment with 1 processor
- is d3 fully parallelized? Can I run it with more?

The davcio error was for the sequential executable, which is either
incompatible with the parallel generated files, or just buggy.

Ciao

Matthieu

On Sat, Sep 25, 2010 at 4:11 PM, Paolo Giannozzi  
wrote:
>
> On Sep 25, 2010, at 2:49 , matthieu verstraete wrote:
>
>> http://www.democritos.it/pipermail/pw_forum/2003-June/000339.html
>
> that was 7 years ago!
>
>> pw.x and ph.x have no problems with the -inp directives. Don't know
>> why d3 does.
>
> oh well. Because support for -inp it is not there. Quick-and dirty
> fix: in D3/d3_readin.f90,
> add
>
> ? ? ?CALL input_from_file ( )
>
> between
>
> ? IF ( ionode ) THEN
>
> and
> ? ? ?!
> ? ? ?! ? ?Read the first line of the input file
> ? ? ?!
> ? ? ?READ (5, '(a)', err = 100, iostat = ios) title
>
> Before starting an enquiry on the "davcio error" (seomthing that
> should never happen)
> It would be useful to know whether the problem shows up on other
> machines as well
>
> P.
> ---
> Paolo Giannozzi, Dept of Physics, University of 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://www.democritos.it/mailman/listinfo/pw_forum
>



-- 
~~
Prof. Matthieu Verstraete

Universite de Li?ge
Institut de Physique, Bat. B5, 3/7
All?e du 6 aout, 17
B- 4000 Sart Tilman, Li?ge
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax?? : +32 4 366 36 29

Mail : matthieu.verstraete at ulg.ac.be
? ? ? ? ? matthieu.jean.verstraete at gmail.com

[Pw_forum] d3 errors in file reading

[Paolo Giannozzi]

On Sep 25, 2010, at 2:49 , matthieu verstraete wrote:

> http://www.democritos.it/pipermail/pw_forum/2003-June/000339.html

that was 7 years ago!

> pw.x and ph.x have no problems with the -inp directives. Don't know  
> why d3 does.

oh well. Because support for -inp it is not there. Quick-and dirty  
fix: in D3/d3_readin.f90,
add

  CALL input_from_file ( )

between

   IF ( ionode ) THEN

and
  !
  !Read the first line of the input file
  !
  READ (5, '(a)', err = 100, iostat = ios) title

Before starting an enquiry on the "davcio error" (seomthing that  
should never happen)
It would be useful to know whether the problem shows up on other  
machines as well

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

[Pw_forum] d3 errors in file reading

[matthieu verstraete]

Hello Paolo, thanks for answering

On Fri, Sep 24, 2010 at 6:48 PM, Paolo Giannozzi  
wrote:
>
> On Sep 24, 2010, at 10:50 , matthieu verstraete wrote:
>
>> (Paolo Giannozzi was recommending going back to v.1.x,
>
> I beg your pardon? when did I recommand anything like
> this?
this was in an old post in the pw_forum archives. I found but few more
recent posts about d3, so imagined it might still be appropriate. This
is obviously not the desirable path.
http://www.democritos.it/pipermail/pw_forum/2003-June/000339.html


> The first error you get means that there is nothing in the
> input data. Try "-inp input-file"
in the parallel case this is what I do (mandatory for all q-e
executables in IBM batch jobs). In sequential (when input reading
_does_ work) I just use d3.x < i.d3

pw.x and ph.x have no problems with the -inp directives. Don't know why d3 does.


> For the second: try example 14 first
I did this of course. On my linux box it works fine. On IBM it's much
more pain because the parallel executable can not be launched from the
command line. I don't expect qualitative differences.
My input is directly copied from example14 - one possible difference
is that it's a metal (antimony) instead of silicon, but I still
haven't managed to find out what the davcio error is due to.

cheers

Matthieu


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



-- 
~~
Prof. Matthieu Verstraete

Universite de Li?ge
Institut de Physique, Bat. B5, 3/7
All?e du 6 aout, 17
B- 4000 Sart Tilman, Li?ge
Belgium

Associate member European Theoretical Spectroscopy Facility (ETSF
http://www.etsf.eu)

Phone : +32 4 366 90 17
Fax?? : +32 4 366 36 29

Mail : matthieu.verstraete at ulg.ac.be
? ? ? ? ? matthieu.jean.verstraete at gmail.com

[Pw_forum] d3 errors in file reading

[Paolo Giannozzi]

On Sep 24, 2010, at 10:50 , matthieu verstraete wrote:

> (Paolo Giannozzi was recommending going back to v.1.x,

I beg your pardon? when did I recommand anything like
this?

The first error you get means that there is nothing in the
input data. Try "-inp input-file"

For the second: try example 14 first

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

[Pw_forum] d3 errors in file reading

[matthieu verstraete]

Hello everyone,

I am trying to run d3 for a metal, and get a variety of error messages
which are not helpful. Does anyone know if it works properly in 4.2.1?
For the parallel executable I get

>>>
 from d3_readin : error # 1
 reading title

 stopping ...
<<<

which someone on the forum attributed to d3 using the wrong structures
for input file reading (Paolo Giannozzi was recommending going back to
v.1.x, which I will try eventually).

For the sequential executable the code gets further along, lists the
q-points and irreps, but then stops with:
>>>
 from davcio : error #25
 error while reading from file

 stopping ...
<<<

I have _no_ idea what is going on. The phonons and ground state are
fine, I have calculated all the drho* files I need for each q-point
(right now I am just trying gamma), I am using norm-conserving psp and
I have looked through the code for some indication of what error 25 is
in davcio (unit number?), but to no avail. Does anyone know which file
is problematic?

Running on an IBM machine with xlf 12.1 (magerit in Spain)

Thanks!

Matthieu


-- 
~~
Prof. Matthieu Verstraete

Universite de Li?ge
Institut de Physique, Bat. B5, 3/7
All?e du 6 aout, 17
B- 4000 Sart Tilman, Li?ge
Belgium

[Pw_forum] d3.x phonon life

[penghua8503]

 
 
  
Dear All,

I use d3.x in PWscf to calculate  phonon life of Si. But I do not understand 
the results of it. I want to know which data is the phonon life. And I what to 
get an idea of how d3.x works (its flow).could you give me some reference 
article? I really appreciate your help.

Thank you.

Sincerely yours

Hua PENG

 

 

Hua PENG

School of Physics

ShandongUniversity, Jinan 25100

People' Republic of China


 
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[Pw_forum] d3.x

[penghua8503]

 
 
Dear All,

I use d3.x in PWscf to calculate  phonon life of Si. But I do not understand 
the results of it. I want to know which data is the phonon life. And I what to 
get an idea of how d3.x works (its flow).could you give me some reference 
article? I really appreciate your help.

Thank you.

Sincerely yours

Hua PENG

 

 

Hua PENG

School of Physics

ShandongUniversity, Jinan 25100

People' Republic of China
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