date:20231219

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

2023-12-19 Thread Husak Michal via users

Hi


Bellow is the MPI QE error we get from different compiler and different MPI 
implementation with any data (including test suite for sure). Please let me 
know if anybody have any glue 😎. I was trying to trace the issue inside source 
code with no result ...


M:\qe_project\QE_7_0\LALA_scf\MPI4>set PMIX_MCA_gds=hash

M:\qe_project\QE_7_0\LALA_scf\MPI4>orterun -np 4 pw.exe  0pwscf.out

 %%
 Error in routine  good_fft_order (1):
  invalid np
 %%

 stopping ...

 %%
 Error in routine  good_fft_order (1):
  invalid np
 %%

 stopping ...

 %%
 Error in routine  good_fft_order (1):
  invalid np
 %%

 stopping ...

 %%
 Error in routine  good_fft_order (1):
  invalid np
 %%

 stopping ...
--
Sorry!  You were supposed to get help about:
mpi-abort
But I couldn't open the help file:
/usr/share/openmpi/help-mpi-api.txt: No such file or directory.  Sorry!




From: Paolo Giannozzi 
Sent: Tuesday, December 19, 2023 12:01 PM
To: Quantum ESPRESSO users Forum
Cc: Husak Michal
Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc

On 12/17/23 10:16, Husak Michal via users wrote:

> We had de-facto stopped QE usage, because from the version 7.0 QE support for 
> MPI parallelization is non functional

funny: nobody else has reported that QE hasn't been working on parallel
machines since two years

P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Error while performing Phonon calculations

2023-12-19 Thread Lawan, Mukhtar

Thank you, Paolo, I will try and run it again.


Best regards,

Mukhtar


From: Paolo Giannozzi 
Sent: Tuesday, December 19, 2023 11:53:50 AM
To: Quantum ESPRESSO users Forum
Cc: Lawan, Mukhtar
Subject: Re: [QE-users] Error while performing Phonon calculations

External Email


It worked for me with the attached scf data

P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert

On 12/18/23 16:06, Lawan, Mukhtar wrote:
>
> Non si ricevono spesso messaggi di posta elettronica da
> mukhtar.la...@mpsd.mpg.de. Informazioni sul perché è importante
> 
>
>
> Dear Paolo and other QE Users,
>
>
> I followed your suggestions with regard to the previous emailand
> attempted to rerun the calculations with more symmetric atomic
> positions, but unfortunately, the error persists. Intriguingly, when I
> calculated the phonons at the gamma point, there was no error encountered.
>
> In my pursuit of a solution, I came across a suggestion online
> (https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html 
> )
>  to modify the file PW/src/wsweight.f90. Specifically, I tried changing the 
> value of the parameter nx from 2 to 3, and also experimented with increasing 
> eps to 1.d-5. Despite these attempts, the error persists.
>
> I am reaching out to inquire if there are any other suggestions or
> potential solutions you might recommend. I would be very grateful for
> any further insights you could provide.
>
> Thank you once again for your time and support.
>
>
> Best regards,
>
> Mukhtar
>
>
> Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,
> Max Planck Institute for Structure and Dynamics of Matter,
> Luruper Chaussee 149, 22761 Hamburg, Germany
>
> 
> *From:* Paolo Giannozzi 
> *Sent:* Friday, December 15, 2023 12:54:59 PM
> *To:* Quantum ESPRESSO users Forum; Lawan, Mukhtar
> *Subject:* Re: [QE-users] Error while performing Phonon calculations
> External Email
> 
>
> Not sure what the specific origin of your problem is, but I guess it is
> due to the small breaking of symmetry due to initial atomic positions +
> variable-cell noise + option "nosym" (that should not be used except in
> some special cases). Try to re-run the self-consistency with more
> symmetric atomic positions.
>
> Paolo
>
> On 12/14/23 12:18, Lawan, Mukhtar wrote:
>>
>> Dear Quantum ESPRESSO Community,
>>
>> I hope this email finds you well. I am writing to seek assistance
>> regarding an issue I have encountered while performing phonon dispersion
>> calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.
>>
>> To provide some context, I have successfully executed vc-relax
>> calculations and subsequent phonon calculations on a grid point for Bulk
>> MoS2. However, when attempting to run q2r.x, I encountered the following
>> error:
>>
>> "Error in routine init (1):
>> q not allowed"
>>
>> Interestingly, when I conducted similar calculations for monolayer MoS2,
>> I successfully obtained the phonon dispersion without any issues.
>>
>> Despite attempting to troubleshoot by adjusting grid points, the error
>> persists. For your reference, I have attached the input files I utilized
>> for these calculations.
>>
>> I am reaching out to the community in the hope that someone may have
>> insights or suggestions on how to resolve this specific issue. Has
>> anyone else faced a similar challenge with phonon dispersion
>> calculations for bulk systems in QE 7.2? Your guidance and expertise
>> would be invaluable.
>>
>>
>> Best regards,
>>
>>
>> Mukhtar Lawan
>>
>>
>> Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,
>>
>> Max Planck Institute for Structure and Dynamics of Matter,
>>
>> Luruper Chaussee 149, 22761 Hamburg, Germany
>>
>> mukhtar.la...@mpsd.mpg.de
>>
>>
>> ___
>> The Quantum ESPRESSO community stands by the Ukrainian
>> people and expresses its concerns about the devastating
>> effects that the Russian military offensive has on their
>> country and on the free and peaceful scientific, cultural,
>> and economic cooperation amongst peoples
>> ___
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu 
>> )
>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

___
The Quantum ESPRESSO co

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

2023-12-19 Thread Husak Michal via users

I believe I  had reported during last two years the issue at least 2x in this 
mailing list ... With no response from the community ...

All QE users of our national supercomputer must use QE 6.4 as the last build 
working OK with MPI ...


I will give a detailed report how to reproduce the same issue by 2 different 
compilers on 2 different OS:

gnu on Linux

ifort on Linux

gnu on Windows (both msys2 and cygwin enviroment, )

with different MPI implementation ...


I had just recently checked, the issue was not handled in 7.2 source code 


QE simply compiles OK and than crashes during any MPI run (as well as in MP 
run) ...

Only single threads builds works OK ...


I can write the crash report with details at the begging of the next year (out 
of office for next 2 weeks) 


Michal Husak

UCT Prague




From: Paolo Giannozzi 
Sent: Tuesday, December 19, 2023 12:01 PM
To: Quantum ESPRESSO users Forum
Cc: Husak Michal
Subject: Re: [QE-users] libxc needed for this functional - QE bulid with libxc

On 12/17/23 10:16, Husak Michal via users wrote:

> We had de-facto stopped QE usage, because from the version 7.0 QE support for 
> MPI parallelization is non functional

funny: nobody else has reported that QE hasn't been working on parallel
machines since two years

P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] SCF convergence issue after first ionic step

2023-12-19 Thread Paolo Giannozzi


On 12/19/23 11:08, Laurent Pizzagalli wrote:

It seems to me that with 'pot_extrapolation=none' and 'wfc_extrpolation =none', 
the scf calculation at the n+1 ionic relaxation step does not use information 
from the electronic structure relaxed at ionic step n (i.e. it is 
equivalent to running a scf calculation from scratch).


it is not exactly the same calculation, because
- if I remember correctly, the starting wavefunctions and charge 
densities are anyway taken from the previous step

- thresholds on scf ans iterative diagonalization are computed differently
Hard to say why these rather minor differences lead to a different outcome.

Paolo




On 19/12/2023 10:29, Giovanni Cantele wrote:
Hi, I do not have a precise explanation of that, but I can say that I 
found such a behavior several times, in the years,

for completely different systems.
And this concerns not only the convergence of the scf step, but also 
the relaxation

of the atomic positions.
At some iteration it seems that the algorithm falls in some "potential 
well" and cannot exit it at all.


In this respect, it helps often just to restart the calculation from 
scratch using one of the last coordinate sets found by
the pw.x, or in some cases restart the code introducing in the 
coordinates even very small perturbations (e.g. delete the
digits from the fourth to the last). In other cases, you might try to 
increase the smearing, even just for a few steps, mostly if

the problem is the convergence of the scf cycle.
This is just empirical, but it is the signature for tricky 
calculations (where there is no parameter
to identify when a calculation is going to become "tricky"!), where 
the presence of local minima or other numerically hard problems,
either with respect to the charge density or with respect to the 
atomic positions, can make the convergence non as easy as expected.


Maybe, someone more expert might add some more specific hints.

Giovanni

--

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 19 dic 2023 alle ore 08:49 Laurent Pizzagalli 
 ha scritto:


Dear all,

I came across an issue I never encountered before. I performed a
simple
ionic relaxation of a W cluster. The initial scf convergence is
achieved, the ionic forces are calculated (and are reasonable for a
first ionic relaxation step) and the new atomic positions are
obtained.
The issue arises during the next scf calculation, which diverges in a
few steps. However, if I start a new calculation with the updated
ionic
positions as input structure, the scf calculation runs smoothly and
converges (but the issue occurred again for the next ionic relaxation
steps).
I obtained the same behavior with two different pw.x versions (6.7
and
7.1). I also tried to set 'pot_extrapolation = none', but with no
difference...

Do any of you have an idea about the origin (and solution) of this
issue ?

Thanks

Laurent

-- 
                                                        ,,,     __,

                                                       /'^'\   |__|
                                                      ( o o )  |
--oOOO--(_)--OO|o--

http://laurent.pizzagalli.free.fr/            Tel +33 549 49 74 99
--    Fax +33 549 49 66 92
Institut P'
Departement de Physique et de Mécanique des Matériaux
CNRS UPR 3346
Université de Poitiers
SP2MI
TSA 41123                                          .oooO
86073 Poitiers Cedex 9, FRANCE                     (   )   Oooo.
\ (( 
 )---

                                                      \_)    ) /
                                                            (_/

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


___
The Quantum ESPRESSO community stands by the Ukrainian
people and exp

Re: [QE-users] Error while performing Phonon calculations

2023-12-19 Thread Paolo Giannozzi

It worked for me with the attached scf data

P.
--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert

On 12/18/23 16:06, Lawan, Mukhtar wrote:

Non si ricevono spesso messaggi di posta elettronica da
mukhtar.la...@mpsd.mpg.de. Informazioni sul perché è importante

Dear Paolo and other QE Users,

I followed your suggestions with regard to the previous emailand
attempted to rerun the calculations with more symmetric atomic
positions, but unfortunately, the error persists. Intriguingly, when I
calculated the phonons at the gamma point, there was no error encountered.

In my pursuit of a solution, I came across a suggestion online
(https://www.mail-archive.com/users@lists.quantum-espresso.org/msg33029.html ) to modify the file PW/src/wsweight.f90. Specifically, I tried changing the value of the parameter nx from 2 to 3, and also experimented with increasing eps to 1.d-5. Despite these attempts, the error persists.

I am reaching out to inquire if there are any other suggestions or
potential solutions you might recommend. I would be very grateful for
any further insights you could provide.

Thank you once again for your time and support.

Best regards,

Mukhtar

Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,
Max Planck Institute for Structure and Dynamics of Matter,
Luruper Chaussee 149, 22761 Hamburg, Germany

*From:* Paolo Giannozzi
*Sent:* Friday, December 15, 2023 12:54:59 PM
*To:* Quantum ESPRESSO users Forum; Lawan, Mukhtar
*Subject:* Re: [QE-users] Error while performing Phonon calculations
External Email

Not sure what the specific origin of your problem is, but I guess it is
due to the small breaking of symmetry due to initial atomic positions +
variable-cell noise + option "nosym" (that should not be used except in
some special cases). Try to re-run the self-consistency with more
symmetric atomic positions.

Paolo

On 12/14/23 12:18, Lawan, Mukhtar wrote:

Dear Quantum ESPRESSO Community,

I hope this email finds you well. I am writing to seek assistance
regarding an issue I have encountered while performing phonon dispersion
calculations for a photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.

To provide some context, I have successfully executed vc-relax
calculations and subsequent phonon calculations on a grid point for Bulk
MoS2. However, when attempting to run q2r.x, I encountered the following
error:

"Error in routine init (1):
q not allowed"

Interestingly, when I conducted similar calculations for monolayer MoS2,
I successfully obtained the phonon dispersion without any issues.

Despite attempting to troubleshoot by adjusting grid points, the error
persists. For your reference, I have attached the input files I utilized
for these calculations.

I am reaching out to the community in the hope that someone may have
insights or suggestions on how to resolve this specific issue. Has
anyone else faced a similar challenge with phonon dispersion
calculations for bulk systems in QE 7.2? Your guidance and expertise
would be invaluable.

Best regards,

Mukhtar Lawan

Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,

Max Planck Institute for Structure and Dynamics of Matter,

Luruper Chaussee 149, 22761 Hamburg, Germany

mukhtar.la...@mpsd.mpg.de

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu
)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216

&control
calculation = 'scf',
prefix = 'mos2_2h',
outdir = './tmp',
twochem = .true.
tstress = .true., tprnfor = .true.
/
&system
ibrav = 4,
celldm(1) = 5.93693513,
celldm(3) = 3.83047050,
nat = 6,
ntyp= 2,
ecutwfc = 80,
occupations = 'smearing',
degauss = 0.005
nelec_cond = 0.01
degauss_cond = 0.02
nbnd_cond = 4
/
&electrons
conv_thr = 1.0e-10
electron_maxstep = 100,
mixing_mode = 'plain'
mixing_beta = 0.1
/
ATOMIC_SPECIES
Mo 95.96 Mo.pz-hgh.UPF
S 32.065 S.pz-hgh.UP

Re: [QE-users] SCF convergence issue after first ionic step

2023-12-19 Thread Laurent Pizzagalli

Hi Giovanni,

thank you for your help.
Actually I already tried to start the calculations with different
smearing values, or different mixing schemes. I also tried to add small
perturbations to the ionic positions, because I initially thought that I
was caught in the a "weird" state. But with no improvements.
I do not understand the issue, because if I start the calculations with
the atomic positions obtained after the first ionic relaxation step, the
scf calculation ran fine. It seems to me that if
'pot_extrapolation=none' and 'wfc_extrpolation =none', the scf
calculation at the n+1 ionic relaxation step does not use information
from the electronic structure relaxed at ionic step n (i.e. it is
equivalent to running a scf calculation from scratch). Is somebody can
confirm this aspect (or explain to me how and why I am wrong?) ?

Best regards

Laurent

On 19/12/2023 10:29, Giovanni Cantele wrote:
Hi, I do not have a precise explanation of that, but I can say that I
found such a behavior several times, in the years,

for completely different systems.
And this concerns not only the convergence of the scf step, but also
the relaxation

of the atomic positions.
At some iteration it seems that the algorithm falls in some "potential
well" and cannot exit it at all.

In this respect, it helps often just to restart the calculation from
scratch using one of the last coordinate sets found by
the pw.x, or in some cases restart the code introducing in the
coordinates even very small perturbations (e.g. delete the
digits from the fourth to the last). In other cases, you might try to
increase the smearing, even just for a few steps, mostly if

the problem is the convergence of the scf cycle.
This is just empirical, but it is the signature for tricky
calculations (where there is no parameter
to identify when a calculation is going to become "tricky"!), where
the presence of local minima or other numerically hard problems,
either with respect to the charge density or with respect to the
atomic positions, can make the convergence non as easy as expected.

Maybe, someone more expert might add some more specific hints.

Giovanni

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home

Il giorno mar 19 dic 2023 alle ore 08:49 Laurent Pizzagalli
ha scritto:

Dear all,

I came across an issue I never encountered before. I performed a
simple
ionic relaxation of a W cluster. The initial scf convergence is
achieved, the ionic forces are calculated (and are reasonable for a
first ionic relaxation step) and the new atomic positions are
obtained.
The issue arises during the next scf calculation, which diverges in a
few steps. However, if I start a new calculation with the updated
ionic
positions as input structure, the scf calculation runs smoothly and
converges (but the issue occurred again for the next ionic relaxation
steps).
I obtained the same behavior with two different pw.x versions (6.7
and
7.1). I also tried to set 'pot_extrapolation = none', but with no
difference...

Do any of you have an idea about the origin (and solution) of this
issue ?

Thanks

Laurent

--
,,, __,

/'^'\ |__|
( o o ) |
--oOOO--(_)--OO|o--

http://laurent.pizzagalli.free.fr/ Tel +33 549 49 74 99
-- Fax +33 549 49 66 92
Institut P'
Departement de Physique et de Mécanique des Matériaux
CNRS UPR 3346
Université de Poitiers
SP2MI
TSA 41123 .oooO
86073 Poitiers Cedex 9, FRANCE ( ) Oooo.
\ (( )---
\_) ) /
(_/

Re: [QE-users] SCF convergence issue after first ionic step

2023-12-19 Thread Giovanni Cantele

Hi, I do not have a precise explanation of that, but I can say that I found
such a behavior several times, in the years,
for completely different systems.
And this concerns not only the convergence of the scf step, but also the
relaxation
of the atomic positions.
At some iteration it seems that the algorithm falls in some "potential
well" and cannot exit it at all.

In this respect, it helps often just to restart the calculation from
scratch using one of the last coordinate sets found by
the pw.x, or in some cases restart the code introducing in the coordinates
even very small perturbations (e.g. delete the
digits from the fourth to the last). In other cases, you might try to
increase the smearing, even just for a few steps, mostly if
the problem is the convergence of the scf cycle.
This is just empirical, but it is the signature for tricky calculations
(where there is no parameter
to identify when a calculation is going to become "tricky"!), where the
presence of local minima or other numerically hard problems,
either with respect to the charge density or with respect to the atomic
positions, can make the convergence non as easy as expected.

Maybe, someone more expert might add some more specific hints.

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 19 dic 2023 alle ore 08:49 Laurent Pizzagalli <
laurent.pizzaga...@univ-poitiers.fr> ha scritto:

> Dear all,
>
> I came across an issue I never encountered before. I performed a simple
> ionic relaxation of a W cluster. The initial scf convergence is
> achieved, the ionic forces are calculated (and are reasonable for a
> first ionic relaxation step) and the new atomic positions are obtained.
> The issue arises during the next scf calculation, which diverges in a
> few steps. However, if I start a new calculation with the updated ionic
> positions as input structure, the scf calculation runs smoothly and
> converges (but the issue occurred again for the next ionic relaxation
> steps).
> I obtained the same behavior with two different pw.x versions (6.7 and
> 7.1). I also tried to set 'pot_extrapolation = none', but with no
> difference...
>
> Do any of you have an idea about the origin (and solution) of this issue ?
>
> Thanks
>
> Laurent
>
> --
> ,,, __,
>/'^'\   |__|
>   ( o o )  |
> --oOOO--(_)--OO|o--
> 
> http://laurent.pizzagalli.free.fr/Tel +33 549 49 74 99
> --Fax +33 549 49 66 92
> Institut P'
> Departement de Physique et de Mécanique des Matériaux
> CNRS UPR 3346
> Université de Poitiers
> SP2MI
> TSA 41123  .oooO
> 86073 Poitiers Cedex 9, FRANCE (   )   Oooo.
> \ ((   )---
>   \_)) /
> (_/
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

Re: [QE-users] Error while performing Phonon calculations

Re: [QE-users] libxc needed for this functional - QE bulid with libxc

Re: [QE-users] SCF convergence issue after first ionic step

Re: [QE-users] Error while performing Phonon calculations

Re: [QE-users] SCF convergence issue after first ionic step

Re: [QE-users] SCF convergence issue after first ionic step

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