Re: [Pw_forum] Backward compatibility issue on elph matrix elements between QE 4.0.3 and 5.1.2

[Samuel Poncé]

Dear Paolo,

Thank you for your reply.

The elphmat internal variable should not be a werewolf as it represent **2, a variable that directly enters physicals
quantities like the zero-point renormalization.

Following your advice I could narrowed it down so far between revision 5000
and 5300 (see below).

Best,

Samuel


QE 4.0.3 q = (0.0   0.3   0.0
elphmat(:,:,:)**2  0.1192375
elphmat(:,:,:)**2  0.9861288
elphmat(:,:,:)**2  1.354492
elphmat(:,:,:)**2  0.3075966

espresso-r5000 q = (0.0   0.3   0.0
elphmat(:,:,:)**2  0.1192375
elphmat(:,:,:)**2  0.9861288
elphmat(:,:,:)**2  1.354492
elphmat(:,:,:)**2  0.3075966

espresso-r5300 q = (0.0   0.3   0.0
elphmat(:,:,:)**2  0.1192376
elphmat(:,:,:)**2  0.9861288
elphmat(:,:,:)**2  1.348592
elphmat(:,:,:)**2  0.3134981

espresso-r5667 q = (0.0   0.3   0.0
elphmat(:,:,:)**2  0.1192375
elphmat(:,:,:)**2  0.9861288
elphmat(:,:,:)**2  1.348592
elphmat(:,:,:)**2  0.3134981

espresso-r7654 q = (0.0   0.3   0.0
elphmat(:,:,:)**2  0.1192375
elphmat(:,:,:)**2  0.9861287
elphmat(:,:,:)**2  1.348593
elphmat(:,:,:)**2  0.3134982

QE 5.1.2 q = (0.0   0.3   0.0 )
elphmat(:,:,:)**2  0.1192376
elphmat(:,:,:)**2  0.9861287
elphmat(:,:,:)**2  1.348592
elphmat(:,:,:)**2  0.3134981

2015-06-27 16:30 GMT+01:00 Paolo Giannozzi :

> You should first of all verify whether the quantity you print depends upon
> the specific choice of irreps/degeneracies/phases of wavefunctions/phases
> of the moon. If you are really sure that the quantity  you print should not
> vary across versions, a safe but slow way to figure out what happened when
> and maybe why is to start from a svn version close to 4.0.3 and go up until
> something happens.
>
> Paolo
>
> On Fri, Jun 26, 2015 at 8:23 PM, Samuel Poncé 
> wrote:
>
>> Dear developers of QE,
>>
>> I noticed a backward compatibility issue on the electron-phonon matrix
>> element between QE 4.0.3 and 5.1.2.
>>
>> I was wondering if it was a bug and if not, what was the reason.
>>
>> I added the following line in the two versions of the code in
>> PHonon/PH/elphon.f90
>>
>> if (ik==215) then
>>
>> write(*,*)'elphmat(:,:,:)**2',SUM((REAL(REAL(elphmat(:,:,:**2)+SUM((REAL(AIMAG(elphmat(:,:,:**2)
>>
>> This should be a physically relevant quantity that should not change
>> between version (the order of the mode changed but it is not an issue).
>>
>> Test:
>> 6x6x6 q-grid same pseudo, tol and inputs parameters
>>
>> There is 16 irr q-points:
>>
>>  (  16q-points):
>>N xq(1) xq(2) xq(3)
>>1   0.0   0.0   0.0
>>2  -0.16667   0.16667  -0.16667
>>3  -0.3   0.3  -0.3
>>4   0.5  -0.5   0.5
>>5   0.0   0.3   0.0
>>6  -0.16667   0.5  -0.16667
>>7   0.7  -0.3   0.7
>>8   0.5  -0.16667   0.5
>>9   0.3   0.0   0.3
>>   10   0.0   0.7   0.0
>>   11   0.8  -0.16667   0.8
>>   12   0.7  -0.0   0.7
>>   13   0.0  -1.0   0.0
>>   14   0.7  -0.3   1.0
>>   15   0.5  -0.16667   0.8
>>   16  -0.3  -1.0   0.0
>>
>> All the elphmat**2 are the same (up to 4 digits) for 13 of the 16
>> q-points. For example
>>
>> QE 5.1.2  q = (   -0.16667   0.16667  -0.16667 )
>> elphmat(:,:,:)**2  0.5446267
>> elphmat(:,:,:)**2  0.5446253
>> elphmat(:,:,:)**2  0.9506719
>> elphmat(:,:,:)**2  0.9506719
>>
>>  freq (1) =   9.137536 [THz] = 304.795384 [cm-1]
>>  freq (2) =   9.137536 [THz] = 304.795384 [cm-1]
>>  freq (3) =  15.052865 [THz] = 502.109513 [cm-1]
>>  freq (4) =  39.653912 [THz] =1322.712114 [cm-1]
>>  freq (5) =  39.653912 [THz] =1322.712114 [cm-1]
>>  freq (6) =  40.741956 [THz] =1359.005377 [cm-1]
>>
>> QE 4.0.3 q = (   -0.16667   0.16667  -0.16667 )
>> elphmat(:,:,:)**2  0.5446267
>> elphmat(:,:,:)**2  0.9506719
>> elphmat(:,:,:)**2  0.5446266
>> elphmat(:,:,:)**2  0.9506719
>>
>>  omega( 1) =   9.137611 [THz] = 304.799915 [cm-1]
>>  omega( 2) =   9.137611 [THz] = 304.799915 [cm-1]
>>  omega( 3) =  15.052641 [THz] = 502.105399 [cm-1]
>>  omega( 4) =  39.653770 [THz] =1322.716173 [cm-1]
>>  omega( 5) =  39.653770 [THz] =1322.716173 [cm-1]
>>  omega( 6) =  40.741800 [THz] =1359.009209 [cm-1]
>>
>>
>> But the three irr-q* 5, 10* and *16* are NOT the same:
>> QE 5.1.2 q = (0.0   0.3   

Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?

[Ari P Seitsonen]

Dear Ehsan targholi,

  In general no: You should have exactly the same pseudo potential for 
both. Then there could still remain other potential, numerical sources for 
differences (treatment of the evaluation of exchange-correlation, basis 
set, ...), but those would be much smaller.


  Thus, most likely there is no way to compare directly, unless you know 
how to generate specific pseudo potentials for Dmol3 (or even more 
miraculously, that it would read the pseudo potentials in the UPF format). 
Another note is maybe in place here, the localised basis sets usually 
depend on the pseudo potential used (if any, namely in all-electron 
treatment the potential is and remains -Z/r); in the case of plane wave 
basis it is sufficient to change the cut-off energy, in case needed to 
achieve good convergence with respect to the basis set.


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 Sun, 28 Jun 2015, ehsan targholi wrote:


thanks a lot for your proper answer. my notion of your answer is that if i
change the all-electron trearment to pseudo potential treatment in Dmol3, it
give the same energy with ESPRESSO. is it true?


best regards

On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonen 
wrote:

  Dear Ehsan targholi,

    Keyword here is "pseudo potential" (QE), versus (probably)
  all-electron calculation in Dmol3. In practise one is almost
  always interested in energy differences between different
  systems but the same approach, and thus total energies never
  appear there.

      Greetings from Montrouge,

         apsi

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


  On Sun, 28 Jun 2015, ehsan targholi wrote:

hi to every one
Dear all
i have a serious problem. when i performed the
attached input calculation
with ESPRESSO, i gave the total energy equal to
-71.43856899 Ry that is very
different with output of Dmol3 software that gave
the total energy equal to 
-210.165297Ha ( -420.330 594 Rydberg [Ry]).
the same calculation input has been used for both
software.
I am quite confused.


best regard
Ehsan targholi


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Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?

[ehsan targholi]

thanks a lot for your proper answer. my notion of your answer is that if i
change the all-electron trearment to pseudo potential treatment in Dmol3,
it give the same energy with ESPRESSO. is it true?



best regards

On Sun, Jun 28, 2015 at 3:28 PM, Ari P Seitsonen 
wrote:

>
> Dear Ehsan targholi,
>
>   Keyword here is "pseudo potential" (QE), versus (probably) all-electron
> calculation in Dmol3. In practise one is almost always interested in energy
> differences between different systems but the same approach, and thus total
> energies never appear there.
>
> Greetings from Montrouge,
>
>apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>   Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
>   Ecole Normale Supérieure (ENS), Département de Chimie, Paris
>   Mobile (F) : +33 789 37 24 25(CH) : +41 79 71 90 935
>
>
>
> On Sun, 28 Jun 2015, ehsan targholi wrote:
>
>  hi to every one
>> Dear all
>> i have a serious problem. when i performed the attached input calculation
>> with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is
>> very
>> different with output of Dmol3 software that gave the total energy equal
>> to
>> -210.165297Ha ( -420.330 594 Rydberg [Ry]).
>> the same calculation input has been used for both software.
>> I am quite confused.
>>
>>
>> best regard
>> Ehsan targholi
>>
>
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Re: [Pw_forum] what origin of difference in obtained energy from Dmol3 and ESPRESSO?

[Ari P Seitsonen]

Dear Ehsan targholi,

  Keyword here is "pseudo potential" (QE), versus (probably) all-electron 
calculation in Dmol3. In practise one is almost always interested in 
energy differences between different systems but the same approach, and 
thus total energies never appear there.


Greetings from Montrouge,

   apsi

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


On Sun, 28 Jun 2015, ehsan targholi wrote:


hi to every one
Dear all
i have a serious problem. when i performed the attached input calculation
with ESPRESSO, i gave the total energy equal to -71.43856899 Ry that is very
different with output of Dmol3 software that gave the total energy equal to 
-210.165297Ha ( -420.330 594 Rydberg [Ry]).
the same calculation input has been used for both software.
I am quite confused.


best regard
Ehsan targholi
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[Pw_forum] meaning of Lowdin charges with non-collinear magnetizations

[Yi Wang]

Dear everyone,

I'm doing a non-collinear magnetization calculation(non spin-orbit). I  
wanted to know the magnetic moment on each atom, thus I performed the  
Lowdin charge calculation with projwfc.x. The code gives the the results  
of "polarization", "spin up", "spin down", and "total charge".
I want to ask what is the physical meaning of the "polarization" under  
this non-collinear condition? I noticed its value is somehow close to the  
absolute value of the magnetization of each atom along the z axis(which is  
printed out every iteration, I read it is calculated from the charge  
integration inside a given volume, please correct me if I'm wrong), is  
that what it means? The z axis component of the magnetic moment rather  
than the total magnetic moment? or something else?

Thank you for your precious time.

-- 
Yi Wang
Ph.D candidate at Nanjing University of Science and Technology
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Re: [Pw_forum] Fully relativistic pseudopotentials type NORMCONS

[庞瑞(PANG Rui)]

Dear siham
I think you can download from
http://theossrv1.epfl.ch/Main/Pseudopotentials
Best wishes
 




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
-- Original --
From:  "siham siham";
Date:  Sun, Jun 28, 2015 06:16 AM
To:  "pw_forum@pwscf.org"; 

Subject:  [Pw_forum] Fully relativistic pseudopotentials type NORMCONS

 
 Hi All
I would like do use in my calculation  a 'fully relativistic pseudopotentials 
type 
NORMCONS' for P atom but I don't find this type of pseudopotentials. if it 
exists the
'fully relativistic pseudopotentials type NORMCONS' for P atom I would like to 
send
 it to me.
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