Re: [QE-users] [EXT] QE Environ Installation

[Andreussi, Oliviero]

Dear Lance,

Thanks for reporting this problem to the forum. The issue is known, it 
unfortunately appeared after the release of the code, it depends on the 
compiler/linker, but it is present with intel fortran compiler which is quite 
widespread.

The solution to the problem is reported here

http://www.quantum-environment.org/installation-issues.html

Please note that most of the times you don’t really need to “make all”, in 
particular many QE codes are not coupled with Environ and would not need to be 
recompiled (e.g. this is the case of ph.x). If you just need pw.x, the code 
should be already present and compiled. If you need the TDDFPT codes or CP 
code, then you should follow the rather boring hacks in the above webpage.

Sorry for the hassle, hopefully the problem will be solved in the next releases 
of QE/Environ.

Best,

Oliviero Andreussi
--
Assistant Professor
Department of Physics
University of North Texas
Email: oliviero.andreu...@unt.edu
Skype: olivieroandreussi
Web: https://sites.google.com/site/olivieroandreussi

On May 10, 2018, at 5:40 PM, Lance Kavalsky 
> wrote:


Dear Developers/Users,

I have been trying to install Environ with QE 6.2.1 and QE 6.1 by following the 
instructions mentioned in the following link: 
http://www.quantum-environment.org/installation.html. However, after applying 
the environ patch when I type 'make all' or 'make pw', I receive error 
messages. For example, I get the following error for 'make pw',

0 inform,   0 warnings,   2 severes, 0 fatal for environ_initbase
make[1]: *** [environ_init.o] Error 2
make: *** [mods] Error 1

When I use 'make all', I  get an error with ph.x. Can anyone help with this?

Thanks,
Lance Kavalsky

MASc. Student
University of Toronto
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[QE-users] QE Environ Installation

[Lance Kavalsky]

Dear Developers/Users,

I have been trying to install Environ with QE 6.2.1 and QE 6.1 by following the 
instructions mentioned in the following link: 
http://www.quantum-environment.org/installation.html. However, after applying 
the environ patch when I type 'make all' or 'make pw', I receive error 
messages. For example, I get the following error for 'make pw',

0 inform,   0 warnings,   2 severes, 0 fatal for environ_initbase
make[1]: *** [environ_init.o] Error 2
make: *** [mods] Error 1

When I use 'make all', I  get an error with ph.x. Can anyone help with this?

Thanks,
Lance Kavalsky

MASc. Student

University of Toronto
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[QE-users] The virtual.x problems

[Robert Andrawis]

HI

I have problem using virtual.x  some problems with the reading from UPF v2  and 
other from interpolation process fail if the pseudopotential mesh are different.

any updates for this tool.

I think before  in the thread

Updated virtual.x to 
virtual_v2.x

A new version is developed any body can share with me that version.
thx
Robert
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Re: [QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?

[Yi Wang]

Many thanks.I will refresh the textbooks.Best,Yi Wang








On 5/10/2018 19:44，Lorenzo Paulatto wrote： 


Yes, I understand the cost of phonon is the critical part.For clarification, I meant if I perform phonon calculation on less q points (not on full gamma centered MP grids), This is not how force constants work: as they are the (discrete) Fourier transform of the dynamical matrix, they can only be computed accurately for points which are reciprocal to the q-points in the grid. Using shifted grids is a good trick when computing "square modulus" integrals, where the phase does not count. But the calculation of force constants is all about the phase, and shifted grids do not work very well for this case. The fact that you eventually want the DOS is a red herring, it is completely irrelevant to the problem.Kind regards how could I get reliable real space force constants toward the calculation of DOS.
Yi Wang
Nanjing University of Sci. & Tech.








On 5/10/2018 12:42，Lorenzo Paulatto wrote： 


Hello, the cost of computing the phonon dos with matdyn is zero, compared to the cost of the phonon calculation itself. -- Lorenzo PaulattoWritten on a virtual keyboard with real fingersOn 10 May 2018 06:31, "Yi Wang"  wrote:







Dear everyone,As I understand, the q2r.x works only on gamma centered q grids for the DFPT calculations. However, is there any tool to calculate the real space force constant for the shift q points calculations and the manually q grid calculations?If it is possible, I want to test the phonon DOS calculation on some smaller q grids for the sake of saving cost.Thank for your guidance.
Yi WangNanjing University of Sci. & Tech.










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Re: [QE-users] any tool to get real space force constant from shifted q grid or manually q grid phonon calculations?

[Lorenzo Paulatto]

> Yes, I understand the cost of phonon is the critical part.
> For clarification, I meant if I perform phonon calculation on less q
> points (not on full gamma centered MP grids),
>

This is not how force constants work: as they are the (discrete) Fourier
transform of the dynamical matrix, they can only be computed accurately for
points which are reciprocal to the q-points in the grid.

Using shifted grids is a good trick when computing "square modulus"
integrals, where the phase does not count. But the calculation of force
constants is all about the phase, and shifted grids do not work very well
for this case.

The fact that you eventually want the DOS is a red herring, it is
completely irrelevant to the problem.

Kind regards

how could I get reliable real space force constants toward the calculation
> of DOS.
>
> Yi Wang
> Nanjing University of Sci. & Tech.
> On 5/10/2018 12:42，Lorenzo Paulatto 
> wrote：
>
> Hello,
> the cost of computing the phonon dos with matdyn is zero, compared to the
> cost of the phonon calculation itself.
>
> --
> Lorenzo Paulatto
> Written on a virtual keyboard with real fingers
>
> On 10 May 2018 06:31, "Yi Wang"  wrote:
>
> Dear everyone,
>
> As I understand, the q2r.x works only on gamma centered q grids for the
> DFPT calculations. However, is there any tool to calculate the real space
> force constant for the shift q points calculations and the manually q grid
> calculations?
>
> If it is possible, I want to test the phonon DOS calculation on some
> smaller q grids for the sake of saving cost.
>
> Thank for your guidance.
>
> Yi Wang
> Nanjing University of Sci. & Tech.
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Re: [QE-users] Eigenvalues for vc relax not converging

[Ari P Seitsonen]

Dear Priya,

  Some quick comments:

 - Are you sure that the ecutwfc = 20 Ry is sufficient? The 40 Ry that you 
mention sounds much more realistic, if not even higher value would be 
needed; the calculation of the stress tensor ("vc-relax") requires a 
stricter convergence with respect to the cut-off energy/basis set than for 
example total energy as the former is a (second) derivative of the latter, 
and the basis set would in principle be a function of the lattice 
constant, so better be well converged in the basis set


 - Since you have an FCC lattice you could easily calculate the total 
energy of the ("relax"'ed) system as a function of the lattice parametre 
and check if you converge toward the same value as the 'vc-relax'


 - Do I understand you correctly that you can reach convergence in the 
self-consistent loop, but in the subsequent loops the electronic structure 
does not convergence (as the D3 does not affect the electronic structure 
explicitly, only via the modified lattice constant)


 - Your value for smearing is quite small; you could at least temporarily 
try to increase it


 - What is the lowest value of convergence that you reach in, say 100 
iterations?


Good Luck, Greetings from Helsinki,

   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 Tue, 8 May 2018, Priya Shrivastava wrote:



Dear All,

I am trying to reproduce published data but wihtout Vdw i got wrong results and 
then after including DFT-D3 , my
calculations are not converging for vc-relax.Please see my i/p  file. I have 
just started using QE so i am not
sure whats wrong however i have read threads containing similar problems. I 
tried reducing beta to 0.2 and change
nbnd and diagonalization but to no avail . I have also used the suggested 
ecutwfc=40 in the paper  but my
calculations didnt converge even after 500 iterations. Please help me.

 calculation='vc-relax',
 restart_mode='from_scratch',
 prefix='Cs',
 pseudo_dir="/home/external/iitb/priyas/PSEUDOPOTENTIALS_PBE",
 tstress = .true.
 tprnfor = .true.
 verbosity= 'high',
 forc_conv_thr=1.0d-3,
 etot_conv_thr=1.0d-5,
/

 a   = 10.6212,
 ibrav   = 2,
 nat = 3,
 ntyp    = 3,
 ecutwfc= 20.0,
 ecutrho=400.0,
 vdw_corr='DFT-D3',
 nbnd=35,
 occupations='smearing',
 degauss=0.001, 
/

 mixing_beta=0.2,
 diagonalization='cg',
 conv_thr=1d-8,
 electron_maxstep=500,
/

 ion_dynamics='bfgs',
/

 cell_dynamics='bfgs'
 press=0.0,
 press_conv_thr=0.5,
/
ATOMIC_SPECIES
Cs 132.905 Cs.pbe-spn-kjpaw_psl.1.0.0.UPF
Ti 47.867  Tl.pbe-dn-kjpaw_psl.1.0.0.UPF
Br 79.904  Br.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Cs  0.25   0.25   0.25
Ti  0.00   0.00   0.00
Br  0.234000   0.00   0.00
K_POINTS automatic
4 4 4 1 1 1
,
Regards,
Priya,IITB


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Re: [QE-users] test suite results

[Paolo Giannozzi]

You sent the benchmark results, but what might be useful is YOUR result
(the file test.out.*).

REMINDER: please do not send large attachments. Use one of the many
available free network services for file storage

Paolo

On Wed, May 9, 2018 at 3:33 PM, Prokudaylo Sergey 
wrote:

>
>
>
> Dear All,
>
>
> following my previous post, the espresso was compiled with kind support of
> Axel Kohlmeyer, and test-suite was run.
> 16 test from 17 passed, in one the target precision was not reached.
>
> What should be changed in input file to reach the defined precision ? or
> problem is in my PC, the thing is I run Debian 9 from Virtual box under
> Windows 7 x64.
>
>
> With kindest regards, Sergey.
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-- 
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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