[QE-users] Re?? Error happens after setting max_seconds in turbo_davidson.x

[??]

Dear Iurii,


I used example 8 of TDDFPT for testing restart work under QE6.5 and it 
works fine as well. So I am afraid it is not the version problem.


Best, 
Weijie Zhou







Weijie Zhou
PhD student
University of Leeds
UK




--  --
??: 
   "Iurii TIMROV"   
 
http://people.epfl.ch/265334
 
 
 
 
 
 
 From: users https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing
  
 
 I am sure there is  enough space and time for writing data for restart files 
after double check.  
 
 
 
 
 Best,
 
 
 Weijie Zhou
 
 
 
 
 
 
  
 Weijie Zhou
 PhD student
 University of Leeds
 UK
 
 
 
  
 
 
 
 --  --
  ??: "Iurii TIMROV" https://www.quantum-espresso.org/forum
 
 
In particular:
 
- which version of QE do you use?
 
- provide all input and output files (so that we can reproduce your problem)
 

 
 
Moreover: 
 
- make sure you have enough disc space to write the data for restart
 
- make sure that the code has enough time to write the data to disc (i.e. 
compare max_seconds with the total time of the job)
 

 
 
Once all this is clarified, the QE developers can have a closer look at your 
problem.
 

 
 
HTH
 

 
 
Iurii
 

 
 --
 Dr. Iurii TIMROV
 Senior Research Scientist
  Theory and Simulation of Materials (THEOS)
  Swiss Federal Institute of Technology Lausanne (EPFL)
 
   CH-1015 Lausanne, Switzerland
 +41 21 69 34 881
   http://people.epfl.ch/265334
 
 
 
 
 
 
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[QE-users] Spin components in pp - plot

[Ian Shuttleworth]

Dear all

Does the following input to pp.x make sense?

It does provide an output, but in the 'INPUT_PP' manual the action of
'spin_component' isn't explicitly defined for plot_num = 9 - I'm
appreciating that the output might be undefined, even if it does seem to be
working. The contents of tempdir were created using "nspin = 2" i.e. collinear
spin polarised:

&inputpp
 prefix = "test",
 outdir = "tempdir",
 filplot = 'test.09.density'
 plot_num = 9,
 spin_component = 2,
/
&plot
 nfile = 1
 filepp(1) = 'test.09.density'
 weight(1) = 1.0
 iflag = 2
 output_format = 3
 fileout = 'test.09.2.xsf'
 e1(1)= 3.0, e1(2)= 0.0, e1(3)= 0.0,
 e2(1)= 0.0, e2(2)= 3.0, e2(3)= 0.0,
 x0(1)= 0.0, x0(2)= 0.0, x0(3)= 1.8
 nx=100, ny=100
/


With thanks

Ian Shuttleworth
(Nottingham Trent University)
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Re: [QE-users] Essential of doing vc-relax - regarding

[SAURAV LAHIRI]

Hi singaravelan,
relax calculation is done mostly in 2d systems where we need to find
the optimized atomic coordinates.  In your case vc-relax is the best. But
there is nothing like which is superior. It depends on your system. Thank
you.
*SAURAV LAHIRI*
*Junior Research Fellow (JRF)*
*Condensed Matter Physics Laboratory (CMPL)*
*Department of Physics*
*IIT(ISM) Dhanbad*



On Fri, Apr 16, 2021 at 8:16 PM singaravelan T R 
wrote:

> Dear all,
> I like to know the difference between vc-relax (*optimize lattice
> constant and atomic positions)  *and relax(*optimize the atomic positions
> alone*). other than the bold words, i like to know further.? and also
> When to perform vc-relax?
> Is vc-relax superior over relax part. ?
> I have two views which are correct, I don't know, following are those:
> please help me here.
> 1) Suppose if i am doing vc relax for silicon and i got some cell
> parameters and atomic position. Is that the atomic position and lattice
> constant I should use for further scf calculation? (I am saying No need to
> do lattice constant optimization.)
>  *(or)*
> 2) I haven't done vc-relax, just done a relax calculation with reference
> lattice constant, i used that atomic position in my further calculation,
> proceeded with ecutwfc optimization, then kpoint, lattice constant ? (Not
> worried on vc relax).
> Which is correct?
> with thanks,
> Singaravelan T R
> Research Scholar,
> University of Madras
>
>
>
> ___
> 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
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[QE-users] projected Band structure

[Mayuri Bora]

Dear QE users,

As suggested i have gone through the example files of PP in quantum
espresso. But still i am not able to understand to generate projected
bands although i have tried for it but i have got lowdin charges instead.
I will be thankful for the help in this regard.

regards
Mayuri


Mayuri Bora
INSPIRE Fellow
Advanced Functional Material Laboratory
Tezpur University
Napaam
http://www.tezu.ernet.in/afml/


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Re: [QE-users] Help on QE + GPU + OpenMP compilation

[Giovanni Cantele]

With Paolo’s environmental variables, combined with Pietro’s suggestion 
--with-cuda=yes --enable-cuda-env-check=no (even though I cannot understand why 
the CUDA environment check fails if the CUDA libraries are there) everything 
works fine! I’m able to run the development version on GPUs, and see the 
related message in the output file, together with that associated with threads.

I thank all of you for your valuable support!

Giovanni
 

> On 16 Apr 2021, at 11:33, Sergey Lisenkov  wrote:
> 
>  
>  
> 15.04.2021, 15:45, "Paolo Giannozzi"  >:
> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele 
> mailto:giovanni.cant...@spin.cnr.it>> wrote:
>  
> I’m trying to compile the latest QE version
>  
> "latest stable" or "latest development"? GPU support is work in progress (or 
> maybe "in regress"): don't count on the stable version to support the latest 
> compiler.
>  
> I can tell you for sure that with a correct nvidia hpc_sdk 21.3 installation 
> + all needed environment variables defined + all needed configure options (+ 
> MKL libraries: I don't trust too much blas and lapack from the nvidia 
> compiler) the latest development version compiles and works.
> blas from nvidia compiler is actually OpenBLAS now, and scalapack is 
> distributed as well. On Power9, for example,  there are not much choice - no 
> MKL, of course,  ESSL is missing some lapack functions needed for QE, plus 
> FFT from ESSL library (-D__LINUX_ESSL) crashes on several runs, while FFTW 
> works.
>  
> Sergey
>  
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>  
> ,
> ___
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> )
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> 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
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> )
> users mailing list users@lists.quantum-espresso.org 
> 
> https://lists.quantum-espresso.org/mailman/listinfo/users 
> 
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[QE-users] Essential of doing vc-relax - regarding

[singaravelan T R]

Dear all,
I like to know the difference between vc-relax (*optimize lattice constant
and atomic positions)  *and relax(*optimize the atomic positions alone*).
other than the bold words, i like to know further.? and also  When to
perform vc-relax?
Is vc-relax superior over relax part. ?
I have two views which are correct, I don't know, following are those:
please help me here.
1) Suppose if i am doing vc relax for silicon and i got some cell
parameters and atomic position. Is that the atomic position and lattice
constant I should use for further scf calculation? (I am saying No need to
do lattice constant optimization.)
 *(or)*
2) I haven't done vc-relax, just done a relax calculation with reference
lattice constant, i used that atomic position in my further calculation,
proceeded with ecutwfc optimization, then kpoint, lattice constant ? (Not
worried on vc relax).
Which is correct?
with thanks,
Singaravelan T R
Research Scholar,
University of Madras
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Re: [QE-users] My slab system does not converge during optimization.Can you help me?

[Jayfe Anthony Abrea]

Dear Dr. Thomas,

Let me try setting the eamp = 0 for this system. I'll update you on how
it's been working.

I've read about applying electric field in the blogs of QE users. Can't
remember which site but someone recommended not to set zero for eamp but a
very low number, thus I decided for 0.001. One particular blog was on the
materials square website. I think I have misinterpreted the blog. My
apologies.

Best regards,
Jayfe

On Fri, Apr 16, 2021 at 9:03 PM Thomas Brumme 
wrote:

> Dear Jayfe,
>
> eamp gives the amplitude of the external electric field. Since the dipole
> is internal it is correct to set eamp = 0
> The dipole correction will self consistently determine the required dipole
> - how do you want to know this before?
>
> Regards
>
> Thomas
> On 4/16/21 1:43 PM, Jayfe Anthony Abrea wrote:
>
> Hello Dr. Thomas,
>
>
>
> [I am still adjusting with this QE mailing list. Thus, I made duplicate
> reply. Please bear with me Dr. Thomas]
>
>
>
> I’m glad that you took notice on my predicament. Thank you Dr. Thomas. My
> appreciations.
>
>
>
> The input file I placed in this email contains my initial positions of the
> atoms. The initial distance between H and surface is actually that “bad” or
> that far. I used the optimized positions of the slab with Fe instead of Mn
> and applied it to my Pt/Mn slab in the hopes that the atomic positions are
> closer to optimization. The z atomic position of H went down from 0.618734
> to 0.607984. It still gave a similar oscillating result. =(
>
>
>
> As for the applied external electric field, I’ve read that eamp, along
> with edir, emaxpos, and eopreg are adjusted for dipole correction of my
> slab system. I am not sure if making eamp to zero can still provide dipole
> correction. Will it still be OK to make it zero?
>
>
>
> Best regards,
>
>
>
> Jayfe
>
>
>
>
>
> Sent from Mail  for
> Windows 10
>
>
>
> *From: *Thomas Brumme 
> *Sent: *Friday, April 16, 2021 4:03 PM
> *To: *Quantum ESPRESSO users Forum ; Jayfe
> Anthony Abrea <06302...@usc.edu.ph>
> *Subject: *Re: [QE-users] My slab system does not converge during
> optimization.Can you help me?
>
>
>
> Hi Jayfe,
>
> Maybe the initial distance between hydrogen and the surface is just "bad"?
> Maybe reduce it a bit and see if this helps.
> Another thing I noticed:
> Do you really want an external electric field? Because the eamp is
> nonzero...
>
> Regards
>
> Thomas
>
> On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:
>
> Hello fellow QE users and developers,
>
>
>
> I am new to Quantum Espresso and I am doing calculations on adsorption
> energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not sure
> of the QE version that I am using. I am trying to do optimization on the
> hydrogen atom on the bimetallic slab (see attached input file). I have
> already employed several tweakings since the calculations never converged,
> such as:
>
>
>
> - changed the mixing_mode to local-TF since it is suited for inhomogeneous
> system like my slab system
>
> - lowering the mixing_beta to 0.1
>
> - changing the ecutrho, ecutwfc, and starting_magnetization to the ones
> recommended by this website:
> http://www.materialscloud.org/work/tools/qeinputgenerator
>
>
>
> These tweakings are made based on what I have read so far in this forum.
> After calculations, the slab-adsorbate system didn't achieve convergence in
> optimization (as seen in attached pics on SCF and accuracy). Manganese in
> my system seems to be problematic since when I tried replacing Mn with
> other metals (e.g. Fe and Co in particular), it reaches convergence and
> becomes optimized. I don't know now how to resolve this issue. I am hoping
> that you have great insights to address my plight.
>
>
>
> I would really appreciate your help in this regard. Thank you!
>
>
>
> Cheers,
>
>
>
> Jayfe Anthony
>
> Student
>
> University of San Carlos
>
>
>
> ___
>
> 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
>
> --
>
> Dr. rer. nat. Thomas Brumme
>
> Theoretical chemistry
>
> TU Dresden - BAR / II49
>
> Helmholtzstr. 18
>
> 01069 Dresden
>
>
>
> Tel:  +49 (0)351 463 40844
>
>
>
> email: thomas.bru...@tu-dresden.de
>
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Theoretical chemistry
> TU Dresden - BAR / II49
> Helmholtzstr. 18
> 01069 Dresden
>
> Tel:  +49 (0)351 463 40844
>
> email: thomas.bru...@tu-dresden.de
>
>
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[QE-users] Rcompilation of QE 6.7 by Cygwin 64 - result does not work ...

[Michal Husak]

Hi

I had recompiled QE 6.7 under Cygwin 64 with gl fortran ... (Windows 7 ) ...
Compilation and installation worked without any error ...

Than I had tried to process a simple l-alanin test input witch works 
OK with Windows 7 6.4 QE binaries.


Otutup with error message follow bellow

 Error in routine  good_fft_order (1):
  invalid np

Any idea what is wrong ?

Can enybody eventualy offer 6.7 QE binary compiled for Microsoft MPI 
with added link to the XC library

(I nedd SCAN fucntional working) ...

Michal

Michal@Krtek /cygdrive/f/qe_projects/test_cygwin64/LALA_space_group
$ pw.x < LALA_scf.in

 Program PWSCF v.6.7MaX starts on 16Apr2021 at 15:19:45

 This program is part of the open-source Quantum ESPRESSO suite
 for quantum simulation of materials; please cite
 "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
 "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
  URL http://www.quantum-espresso.org";,
 in publications or presentations arising from this work. More details at
 http://www.quantum-espresso.org/quote

 Parallel version (MPI), running on 1 processors

 MPI processes distributed on 1 nodes
 Waiting for input...
 Reading input from standard input

 Current dimensions of program PWSCF are:
 Max number of different atomic species (ntypx) = 10
 Max number of k-points (npk) =  4
 Max angular momentum in pseudopotentials (lmaxx) =  3
 file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P renormalized
 file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s)  2P renormalized

 Subspace diagonalization in iterative solution of the eigenvalue problem:
 a serial algorithm will be used


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

 stopping ...
--
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--

Michal@Krtek /cygdrive/f/qe_projects/test_cygwin64/LALA_space_group
$ 


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Re: [QE-users] My slab system does not converge during optimization.Can you help me?

[Thomas Brumme]

Dear Jayfe,

eamp gives the amplitude of the external electric field. Since the 
dipole is internal it is correct to set eamp = 0
The dipole correction will self consistently determine the required 
dipole - how do you want to know this before?


Regards

Thomas

On 4/16/21 1:43 PM, Jayfe Anthony Abrea wrote:


Hello Dr. Thomas,

[I am still adjusting with this QE mailing list. Thus, I made 
duplicate reply. Please bear with me Dr. Thomas]


I’m glad that you took notice on my predicament. Thank you Dr. Thomas. 
My appreciations.


The input file I placed in this email contains my initial positions of 
the atoms. The initial distance between H and surface is actually that 
“bad” or that far. I used the optimized positions of the slab with Fe 
instead of Mn and applied it to my Pt/Mn slab in the hopes that the 
atomic positions are closer to optimization. The z atomic position of 
H went down from 0.618734 to 0.607984. It still gave a similar 
oscillating result. =(


As for the applied external electric field, I’ve read that eamp, along 
with edir, emaxpos, and eopreg are adjusted for dipole correction of 
my slab system. I am not sure if making eamp to zero can still provide 
dipole correction. Will it still be OK to make it zero?


Best regards,

Jayfe

Sent from Mail  for 
Windows 10


*From: *Thomas Brumme 
*Sent: *Friday, April 16, 2021 4:03 PM
*To: *Quantum ESPRESSO users Forum 
; Jayfe Anthony Abrea 

*Subject: *Re: [QE-users] My slab system does not converge during 
optimization.Can you help me?


Hi Jayfe,

Maybe the initial distance between hydrogen and the surface is just 
"bad"? Maybe reduce it a bit and see if this helps.

Another thing I noticed:
Do you really want an external electric field? Because the eamp is 
nonzero...


Regards

Thomas

On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:

Hello fellow QE users and developers,

I am new to Quantum Espresso and I am doing calculations on
adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup
thus I am not sure of the QE version that I am using. I am trying
to do optimization on the hydrogen atom on the bimetallic slab
(see attached input file). I have already employed several
tweakings since the calculations never converged, such as:

- changed the mixing_mode to local-TF since it is suited for
inhomogeneous system like my slab system

- lowering the mixing_beta to 0.1

- changing the ecutrho, ecutwfc, and starting_magnetization to the
ones recommended by this website:
http://www.materialscloud.org/work/tools/qeinputgenerator


These tweakings are made based on what I have read so far in this
forum. After calculations, the slab-adsorbate system didn't
achieve convergence in optimization (as seen in attached pics on
SCF and accuracy). Manganese in my system seems to be problematic
since when I tried replacing Mn with other metals (e.g. Fe and Co
in particular), it reaches convergence and becomes optimized. I
don't know now how to resolve this issue. I am hoping that you
have great insights to address my plight.

I would really appreciate your help in this regard. Thank you!

Cheers,

Jayfe Anthony

Student

University of San Carlos



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)

users mailing listus...@lists.quantum-espresso.org  


https://lists.quantum-espresso.org/mailman/listinfo/users  


--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden
Tel:  +49 (0)351 463 40844
email:thomas.bru...@tu-dresden.de  


--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.bru...@tu-dresden.de

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Re: [QE-users] My slab system does not converge during optimization. Can you please help me?

[Jayfe Anthony Abrea]

Hello Alpesh,

How I wish I can make the pseudo changes. I think that would be a last resort 
to me as it will prompt to restart my whole research thesis for me.

Cheers,
Jayfe

Sent from Mail for Windows 10

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Re: [QE-users] My slab system does not converge during optimization.Can you help me?

[Jayfe Anthony Abrea]

Hello Dr. Thomas,

[I am still adjusting with this QE mailing list. Thus, I made duplicate reply. 
Please bear with me Dr. Thomas]

I’m glad that you took notice on my predicament. Thank you Dr. Thomas. My 
appreciations.

The input file I placed in this email contains my initial positions of the 
atoms. The initial distance between H and surface is actually that “bad” or 
that far. I used the optimized positions of the slab with Fe instead of Mn and 
applied it to my Pt/Mn slab in the hopes that the atomic positions are closer 
to optimization. The z atomic position of H went down from 0.618734 to 
0.607984. It still gave a similar oscillating result. =(

As for the applied external electric field, I’ve read that eamp, along with 
edir, emaxpos, and eopreg are adjusted for dipole correction of my slab system. 
I am not sure if making eamp to zero can still provide dipole correction. Will 
it still be OK to make it zero?

Best regards,

Jayfe


Sent from Mail for Windows 10

From: Thomas Brumme
Sent: Friday, April 16, 2021 4:03 PM
To: Quantum ESPRESSO users Forum; Jayfe Anthony Abrea
Subject: Re: [QE-users] My slab system does not converge during 
optimization.Can you help me?

Hi Jayfe,
Maybe the initial distance between hydrogen and the surface is just "bad"? 
Maybe reduce it a bit and see if this helps.
Another thing I noticed:
Do you really want an external electric field? Because the eamp is nonzero...
Regards
Thomas
On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:
Hello fellow QE users and developers, 

I am new to Quantum Espresso and I am doing calculations on adsorption energy. 
I am using BURAI 1.3 GUI to aid in my QE setup thus I am not sure of the QE 
version that I am using. I am trying to do optimization on the hydrogen atom on 
the bimetallic slab (see attached input file). I have already employed several 
tweakings since the calculations never converged, such as:

- changed the mixing_mode to local-TF since it is suited for inhomogeneous 
system like my slab system
- lowering the mixing_beta to 0.1
- changing the ecutrho, ecutwfc, and starting_magnetization to the ones 
recommended by this website: 
http://www.materialscloud.org/work/tools/qeinputgenerator

These tweakings are made based on what I have read so far in this forum. After 
calculations, the slab-adsorbate system didn't achieve convergence in 
optimization (as seen in attached pics on SCF and accuracy). Manganese in my 
system seems to be problematic since when I tried replacing Mn with other 
metals (e.g. Fe and Co in particular), it reaches convergence and becomes 
optimized. I don't know now how to resolve this issue. I am hoping that you 
have great insights to address my plight.

I would really appreciate your help in this regard. Thank you!

Cheers,

Jayfe Anthony
Student
University of San Carlos


___
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users mailing list users@lists.quantum-espresso.org
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-- 
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.bru...@tu-dresden.de

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Re: [QE-users] RE?? Error happens after setting max_seconds in turbo_davidson.x

[Iurii TIMROV via users]

Dear Weijie,

I made a quick test using example 8 of TDDFPT and the restart works fine. 
Therefore, try to use QE6.7 and try example 8. If it works for you, then try it 
for your system (for the sake of testing reduce the cutoff, num_eign, num_init, 
max_seconds).


Greetings,

Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of ?? 
<508682...@qq.com>
Sent: Monday, April 12, 2021 10:49:51 AM
To: users
Subject: [QE-users] RE?? Error happens after setting max_seconds in 
turbo_davidson.x

Dear Iurii,

Thanks for your reply and reminder. I am using QE 6.5. And you can see the 
input & output files in:

https://drive.google.com/drive/folders/1djSkUZ2MkF0nKNntQgZJ8wt3b3IpmHs-?usp=sharing

I am sure there is enough space and time for writing data for restart files 
after double check.


Best,

Weijie Zhou




Weijie Zhou
PhD student
University of Leeds
UK


--  --
??: "Iurii TIMROV" ;
: 2021??4??11??(??) 5:23
??: "users";
: Re: [QE-users] Error happens after setting max_seconds in turbo_davidson.x


Please read carefully how to ask questions on the pw_forum: 
https://www.quantum-espresso.org/forum


In particular:

- which version of QE do you use?

- provide all input and output files (so that we can reproduce your problem)


Moreover:

- make sure you have enough disc space to write the data for restart

- make sure that the code has enough time to write the data to disc (i.e. 
compare max_seconds with the total time of the job)


Once all this is clarified, the QE developers can have a closer look at your 
problem.


HTH


Iurii


--
Dr. Iurii TIMROV
Senior Research Scientist
Theory and Simulation of Materials (THEOS)
Swiss Federal Institute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334

From: users  on behalf of ?? 
<508682...@qq.com>
Sent: Sunday, April 11, 2021 3:47:21 AM
To: users
Subject: [QE-users] Error happens after setting max_seconds in turbo_davidson.x

Dear QE users,

I am trying to use "restart" function for turbo Davidson calculation. So the 
"max_second" was specified in the input files of turbo_davidson.x which is 
shown as below:

&lr_input
prefix='Mo_O',
outdir='../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2'
restart=.false.
max_seconds = 144000,
/
&lr_dav
if_dft_spectrum= .false.
num_eign = 16,
  num_init = 32,
  num_basis_max = 80,
  residue_conv_thr = 1.0D-4,
  start  = 0.0,
  finish = 6,
  step   = 2.0D-4,
  broadening = 0.005,
  reference = 0.5,
  p_nbnd_occ  = 8,
  p_nbnd_virt = 8,
  poor_of_ram  = .false.
   poor_of_ram2 = .true.

But error happened at the end of calculation (max_second is reached) when 
writing data for restart. The error message:
 %%
Error in routine diropn (22):
error opening 
../../../tmp_Mo8O26_davidson_size20_e-4_nosmearing_T2/Mo_O.restart_davidson_vec_b.3
%%
 stopping ...

It will be very appreciated if you can solve my problem for me. Thanks.

Best,
Weijie Zhou




Weijie Zhou
PhD student
University of Leeds
UK

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Re: [QE-users] Help on QE + GPU + OpenMP compilation

[Sergey Lisenkov]

  15.04.2021, 15:45, "Paolo Giannozzi" :On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele  wrote: I’m trying to compile the latest QE version "latest stable" or "latest development"? GPU support is work in progress (or maybe "in regress"): don't count on the stable version to support the latest compiler. I can tell you for sure that with a correct nvidia hpc_sdk 21.3 installation + all needed environment variables defined + all needed configure options (+ MKL libraries: I don't trust too much blas and lapack from the nvidia compiler) the latest development version compiles and works.blas from nvidia compiler is actually OpenBLAS now, and scalapack is distributed as well. On Power9, for example,  there are not much choice - no MKL, of course,  ESSL is missing some lapack functions needed for QE, plus FFT from ESSL library (-D__LINUX_ESSL) crashes on several runs, while FFTW works. Sergey Paolo--Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,Univ. Udine, via delle Scienze 206, 33100 Udine, ItalyPhone +39-0432-558216, fax +39-0432-558222 ,___Quantum ESPRESSO is supported by MaX (www.max-centre.eu)users mailing list users@lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users___
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Re: [QE-users] Help on QE + GPU + OpenMP compilation

[Paolo Giannozzi]

If you have "modules", you may try this:
/opt/nvidia/hpc_sdk/modulefiles/nvhpc/21.3

Paolo

On Fri, Apr 16, 2021 at 10:33 AM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> Thank you, I’m working with your input variables and the latest
> DEVELOPMENT version downloaded yesterday.
>
> There should be something wrong with configure. The error I’m facing is
> configure: error: in `/home/cantele/q-e-develop':
> configure: error: Couldn't find libcuda
> See `config.log' for more details
>
> If I look within config.log it tries to make the following compilation:
> pgcc -o conftest -g -O2   conftest.c
> -lcuda   -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda
> -lcudart -lcublas -lcufft  >&5
>
> And indeed, at the end, the summary of the variables reports, among the
> others:
> CUDA_LDLIBS=' -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64
> -lcuda -lcudart -lcublas -lcufft’
>
> However, /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 does NOT
> contain libcufft, libcublas but only libcudart. The former are
> within /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/REDIST/math_libs/11.2/lib64/
> but it seems that configure does not look through all the directories
> in LD_LIBRARY_PATH.
>
> Is that possible?
>
> Thanks in any case, I’ll let you know if I manage to solve those issues.
>
> Giovanni
>
> On 15 Apr 2021, at 22:22, Paolo Giannozzi  wrote:
>
> This is what I have used, with some success. If you do not have MKL
> libraries, you should get
>BLAS_LIBS=-llapack -lblas
> or something like that
>
> Paolo
>
> On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele <
> giovanni.cant...@spin.cnr.it> wrote:
>
>> I downloaded the latest development version. Could you share the needed
>> configure options and environment variables that allowed you to get a clean
>> compilation?
>>
>> Thank you again,
>>
>> Giovanni
>>
>> On 15 Apr 2021, at 14:50, Giovanni Cantele 
>> wrote:
>>
>> It was the lates stable (qe-6.7-ReleasePack.tgz).
>>
>> Where can I find the all needed environment variables?
>>
>> Thanks,
>>
>> Giovanni
>>
>> On 15 Apr 2021, at 14:44, Paolo Giannozzi  wrote:
>>
>> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele <
>> giovanni.cant...@spin.cnr.it> wrote:
>>
>> I’m trying to compile the latest QE version
>>>
>>
>> "latest stable" or "latest development"? GPU support is work in progress
>> (or maybe "in regress"): don't count on the stable version to support the
>> latest compiler.
>>
>> I can tell you for sure that with a correct nvidia hpc_sdk 21.3
>> installation + all needed environment variables defined + all needed
>> configure options (+ MKL libraries: I don't trust too much blas and lapack
>> from the nvidia compiler) the latest development version compiles and works.
>>
>> Paolo
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> 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
>>
>>
>> ___
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>> users mailing list users@lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>>
>> ___
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>> 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 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
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>
>
> ___
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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Re: [QE-users] occupation=smearing and magnetic moment

[mkondrin]

On 15.04.2021 20:01, Evgeny Permyakov wrote:

Interesting. With degauss = 1.0e-2 I get zero magnetisation, with degauss =
3.1e-3 I get 0.5 Bohr magnetisation. That's a quite small value, IMHO. Is
it normal?


degauss value is equal to 1.0e-2 Ry == 0.01*13.6*1000*11.6 = 1500 K. Not so small value if compared 
to typical Curie temperature of strong ferromagnets (Fe, Ni). However, DFT usually overestimates 
magnetic ordering (the figures are order of magnitude larger). So, I believe you should further 
decrease degauss value to achieve correspondence with the "true" value obtained during 
"fixed" calculations.

 





On Thu, 15 Apr 2021 at 14:41, mkondrin  wrote:


On 15.04.2021 15:23, Evgeny Permyakov wrote:

Dear QE users! I found that the calculated magnetic moment of the minimal
cell of LaFe4P12  depends on whether I use occupations=smearing,
specifically I get magnetisation about 2.7 Bohr/cell for

occupations=fixed

and zero magnetisation for occupations=smearing. Is it normal? Why does

it

even happen? What result is the more 'correct' one?

The system is suspected to be a Pauli paramagnet, does this fact mess
somehow the calculation and how should I approach modeling it?

I added the minimal input file to reproduce the behaviour.



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Hi, Evgeny!

This can happen if you choose large smearing parameter. So the smearing
is larger than the energy splitting induced by magnetization. Try to
decrease degauss value.

Yours,
M. V. Kondrin
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Re: [QE-users] Help on QE + GPU + OpenMP compilation

[Pietro Bonfa']

Dear Giovanni,

the missing library comes with the cuda driver.

If you believe your workstation is correctly setup, you may want to try 
these options


--with-cuda=yes --enable-cuda-env-check=no

to ignore problems with the CUDA environment.

Best,
Pietro



On 4/16/21 10:32 AM, Giovanni Cantele wrote:
Thank you, I’m working with your input variables and the latest 
DEVELOPMENT version downloaded yesterday.


There should be something wrong with configure. The error I’m facing is
configure: error: in `/home/cantele/q-e-develop':
configure: error: Couldn't find libcuda
See `config.log' for more details

If I look within config.log it tries to make the following compilation:
pgcc -o conftest -g -O2   conftest.c 
-lcuda   -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda 
-lcudart -lcublas -lcufft  >&5


And indeed, at the end, the summary of the variables reports, among the 
others:
CUDA_LDLIBS=' -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 
-lcuda -lcudart -lcublas -lcufft’


However, /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 does NOT 
contain libcufft, libcublas but only libcudart. The former are 
within /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/REDIST/math_libs/11.2/lib64/
but it seems that configure does not look through all the directories 
in LD_LIBRARY_PATH.


Is that possible?

Thanks in any case, I’ll let you know if I manage to solve those issues.

Giovanni

On 15 Apr 2021, at 22:22, Paolo Giannozzi > wrote:


This is what I have used, with some success. If you do not have MKL 
libraries, you should get

   BLAS_LIBS=-llapack -lblas
or something like that

Paolo

On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele 
mailto:giovanni.cant...@spin.cnr.it>> 
wrote:


I downloaded the latest development version. Could you share the
needed configure options and environment variables that allowed
you to get a clean compilation?

Thank you again,

    Giovanni


On 15 Apr 2021, at 14:50, Giovanni Cantele
mailto:giovanni.cant...@spin.cnr.it>> wrote:

It was the lates stable (qe-6.7-ReleasePack.tgz).

Where can I find the all needed environment variables?

Thanks,

Giovanni


On 15 Apr 2021, at 14:44, Paolo Giannozzi mailto:p.gianno...@gmail.com>> wrote:

On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele
mailto:giovanni.cant...@spin.cnr.it>> wrote:

I’m trying to compile the latest QE version


"latest stable" or "latest development"? GPU support is work in
progress (or maybe "in regress"): don't count on the stable
version to support the latest compiler.

I can tell you for sure that with a correct nvidia hpc_sdk 21.3
installation + all needed environment variables defined + all
needed configure options (+ MKL libraries: I don't trust too
much blas and lapack from the nvidia compiler) the latest
development version compiles and works.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,

Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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 users mailing list 
users@lists.quantum-espresso.org

https://lists.quantum-espresso.org/mailman/listinfo/users

https://lists.quantum-espresso.org/mailman/listinfo/users
>>

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>> 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 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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>> users mailing list users@lists.quantum-espresso.org 

https://lists.quantum-espresso.org/mailman/listinfo/users 
> 


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Re: [QE-users] Help on QE + GPU + OpenMP compilation

[Giovanni Cantele]

Thank you, I’m working with your input variables and the latest DEVELOPMENT 
version downloaded yesterday.

There should be something wrong with configure. The error I’m facing is
configure: error: in `/home/cantele/q-e-develop':
configure: error: Couldn't find libcuda
See `config.log' for more details

If I look within config.log it tries to make the following compilation:
pgcc -o conftest -g -O2   conftest.c -lcuda   
-L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda -lcudart 
-lcublas -lcufft  >&5

And indeed, at the end, the summary of the variables reports, among the others:
CUDA_LDLIBS=' -L/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 -lcuda 
-lcudart -lcublas -lcufft’

However, /opt/nvidia/hpc_sdk/Linux_x86_64/21.3/cuda/11.2/lib64 does NOT contain 
libcufft, libcublas but only libcudart. The former are within 
/opt/nvidia/hpc_sdk/Linux_x86_64/21.3/REDIST/math_libs/11.2/lib64/
but it seems that configure does not look through all the directories in 
LD_LIBRARY_PATH.

Is that possible?

Thanks in any case, I’ll let you know if I manage to solve those issues.

Giovanni

> On 15 Apr 2021, at 22:22, Paolo Giannozzi  wrote:
> 
> This is what I have used, with some success. If you do not have MKL 
> libraries, you should get
>BLAS_LIBS=-llapack -lblas 
> or something like that
> 
> Paolo
> 
> On Thu, Apr 15, 2021 at 5:27 PM Giovanni Cantele 
> mailto:giovanni.cant...@spin.cnr.it>> wrote:
> I downloaded the latest development version. Could you share the needed 
> configure options and environment variables that allowed you to get a clean 
> compilation?
> 
> Thank you again,
> 
> Giovanni
> 
>> On 15 Apr 2021, at 14:50, Giovanni Cantele > > wrote:
>> 
>> It was the lates stable (qe-6.7-ReleasePack.tgz).
>> 
>> Where can I find the all needed environment variables?
>> 
>> Thanks,
>> 
>> Giovanni
>> 
>>> On 15 Apr 2021, at 14:44, Paolo Giannozzi >> > wrote:
>>> 
>>> On Thu, Apr 15, 2021 at 2:01 PM Giovanni Cantele 
>>> mailto:giovanni.cant...@spin.cnr.it>> wrote:
>>> 
>>> I’m trying to compile the latest QE version
>>> 
>>> "latest stable" or "latest development"? GPU support is work in progress 
>>> (or maybe "in regress"): don't count on the stable version to support the 
>>> latest compiler. 
>>>  
>>> I can tell you for sure that with a correct nvidia hpc_sdk 21.3 
>>> installation + all needed environment variables defined + all needed 
>>> configure options (+ MKL libraries: I don't trust too much blas and lapack 
>>> from the nvidia compiler) the latest development version compiles and works.
>>> 
>>> Paolo
>>> -- 
>>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>>> Phone +39-0432-558216, fax +39-0432-558222
>>> 
>>> ___
>>> 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 
>>> 
>> ___
>> 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 
>> 
> ___
> 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 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
> 
> ___
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> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

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Re: [QE-users] My slab system does not converge during optimization. Can you help me?

[Thomas Brumme]

Hi Jayfe,

Maybe the initial distance between hydrogen and the surface is just 
"bad"? Maybe reduce it a bit and see if this helps.

Another thing I noticed:
Do you really want an external electric field? Because the eamp is 
nonzero...


Regards

Thomas

On 4/15/21 4:05 PM, Jayfe Anthony Abrea wrote:

Hello fellow QE users and developers,

I am new to Quantum Espresso and I am doing calculations on adsorption 
energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I am not 
sure of the QE version that I am using. I am trying to do optimization 
on the hydrogen atom on the bimetallic slab (see attached input file). 
I have already employed several tweakings since the calculations never 
converged, such as:


- changed the mixing_mode to local-TF since it is suited for 
inhomogeneous system like my slab system

- lowering the mixing_beta to 0.1
- changing the ecutrho, ecutwfc, and starting_magnetization to the 
ones recommended by this website: 
http://www.materialscloud.org/work/tools/qeinputgenerator 



These tweakings are made based on what I have read so far in this 
forum. After calculations, the slab-adsorbate system didn't achieve 
convergence in optimization (as seen in attached pics on SCF and 
accuracy). Manganese in my system seems to be problematic since when I 
tried replacing Mn with other metals (e.g. Fe and Co in particular), 
it reaches convergence and becomes optimized. I don't know now how to 
resolve this issue. I am hoping that you have great insights to 
address my plight.


I would really appreciate your help in this regard. Thank you!

Cheers,

Jayfe Anthony
Student
University of San Carlos

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--
Dr. rer. nat. Thomas Brumme
Theoretical chemistry
TU Dresden - BAR / II49
Helmholtzstr. 18
01069 Dresden

Tel:  +49 (0)351 463 40844

email: thomas.bru...@tu-dresden.de

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Re: [QE-users] My slab system does not converge during optimization. Can you please help me?

[Alpesh Sheth]

You can try Different pseudo.

Alpesh Sheth
Research Scholar
Department of Physics
Faculty of Science
The M.S.University of Baroda
M. (812) 862-4343
E.  alpeshsheth@gmail.com
E.  alpesh.sheth-...@msubaroda.ac.in

On Fri, 16 Apr 2021, 1:18 pm Jayfe Anthony Abrea, <06302...@usc.edu.ph>
wrote:

> Hello fellow QE users and developers,
>
> I am new to Quantum Espresso and I am doing spin-polarized DFT
> calculations on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE
> setup thus I am not sure of the QE version that I am using. I am trying to
> do optimization on the hydrogen atom on the bimetallic slab (see attached
> input file). I have already employed several tweakings since the
> calculations never converged, such as:
>
> - changed the mixing_mode to "local-TF" since it is suited for
> inhomogeneous system like my slab system
> - lowering the mixing_beta to 0.1
> - changing the ecutrho, ecutwfc, and starting_magnetization to the ones
> recommended by this website:
> http://www.materialscloud.org/work/tools/qeinputgenerator
>
> These tweakings are made based on what I have read so far in this forum.
> After calculations, the slab-adsorbate system didn't achieve convergence in
> optimization, as seen in attached pics in this link:
>
> https://1drv.ms/u/s!AsOu46EeV98P9neMR6RenPHWvmKY?e=5G5DnP
>
> It seems that the results per iteration is oscillating. Manganese in this
> system seems to be problematic since when I tried replacing Mn with other
> metals (e.g. Fe and Co in particular), it reaches convergence and becomes
> optimized. I don't know now how to resolve this issue. I am hoping that you
> have great insights to address my plight.
>
> I would really appreciate your help in this regard. Thank you!
>
> Cheers,
>
> Jayfe Anthony
> Graduate student
> University of San Carlos
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[QE-users] My slab system does not converge during optimization. Can you please help me?

[Jayfe Anthony Abrea]

Hello fellow QE users and developers,

I am new to Quantum Espresso and I am doing spin-polarized DFT calculations
on adsorption energy. I am using BURAI 1.3 GUI to aid in my QE setup thus I
am not sure of the QE version that I am using. I am trying to do
optimization on the hydrogen atom on the bimetallic slab (see attached
input file). I have already employed several tweakings since the
calculations never converged, such as:

- changed the mixing_mode to "local-TF" since it is suited for
inhomogeneous system like my slab system
- lowering the mixing_beta to 0.1
- changing the ecutrho, ecutwfc, and starting_magnetization to the ones
recommended by this website:
http://www.materialscloud.org/work/tools/qeinputgenerator

These tweakings are made based on what I have read so far in this forum.
After calculations, the slab-adsorbate system didn't achieve convergence in
optimization, as seen in attached pics in this link:

https://1drv.ms/u/s!AsOu46EeV98P9neMR6RenPHWvmKY?e=5G5DnP

It seems that the results per iteration is oscillating. Manganese in this
system seems to be problematic since when I tried replacing Mn with other
metals (e.g. Fe and Co in particular), it reaches convergence and becomes
optimized. I don't know now how to resolve this issue. I am hoping that you
have great insights to address my plight.

I would really appreciate your help in this regard. Thank you!

Cheers,

Jayfe Anthony
Graduate student
University of San Carlos


espresso.opt.in
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