[QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Jayraj Anadani]

Hello QE community,
I am performing an AIMD simulation of metallic alloys and encountering huge
pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around
zero during NVT simulations with temperature reduction(reduce -T)or
rescaling. Currently, I'm manually adjusting the box size after each
certain MD steps (nstep-200) to fix this. Is there an automated way to
maintain constant zero pressure?  The barasat is available for NPT
simulation but i am using "reduce -T" option so i can't do NPT simulation
way.
Or i can change some part of script in "dynamics_module.f90".

Thanks
Regards

Jayraj Anadani
SPU Research scholar
___
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

[QE-users] Fwd: Problem with electric polarization calculation in quantum espresso

[Paolo Giannozzi]

(large attachment removed, the pseudopotential file is 
Bi.pbe-dn-rrkjus_psl.0.2.2.UPF)

 Forwarded Message 
Subject:Problem with electric polarization calculation in quantum 
espresso
Date:   Thu, 14 Mar 2024 01:05:32 +
From:   Akshay Mahajan 
To: users@lists.quantum-espresso.org 


Dear QE Users,
I have been trying to calculate electric polarization for a 2D Bi 
monolayer (along the in-plane x-direction). I am using QE version 
6.4.1.There are two issues that I am facing,


 1.
The magnitude of the polarization changes significantly when the k_y
values change (I am keeping k_z to 1 only since it is a 2D system).
I expected it to reach some converged value but rather it keeps
increasing on increasing the k_y value and then drops and then again
starts increasing. The bash file is included in the email for this
calculation. In the bash file (polarization_conv.sh) I am changing
both k_x and k_y in the scf calculation and changing nppstr to 2*k_x
and keeping k_x =nppstr in the nscf calculation. The result from
running this bash script run is also included(pol_conv_Bi_mono). One
can modify the script and check that only changing the k_y is
causing this huge change in the polarization values.
 2.
As per this paper
(https://onlinelibrary.wiley.com/doi/full/10.1002/adfm.201707383
)
the positive delta_h (refer to the paper for definition) should
result in a positive polarization. While trying to calculate the
variation of electric polarization with delta_h, I am getting
negative polarization values for positive delta_h near the
centrosymmetric structure (delta_h=0) and positive values for
negative delta_h (again near the centrosymmetric structure
(delta_h=0)). The bash script (polarization.sh) for this calculation
and the result(pol_data_Bi_mono) are also attached.

I am also attaching the pseudopotential file for reference. Please let 
me know if anyone can determine the issue behind these incorrect results.

Thank you.
Regards,
*Akshay Mahajan*
*Ph.D. Student *
*Prime Minister Research Fellow (PMRF) *
*Solid State and Structural Chemistry Unit (SSCU) *
*Indian Institute of Science (IISc)*
*Bengaluru, India *

pol_conv_Bi_mono
Description: Binary data


pol_data_Bi_mono
Description: Binary data
#!/bin/bash

# Script to get the energy versus polarization and energy versus displacement plots
# Exclusive for Bi project (uses verticle dispalcement for polarization)

# Energy conversion from Ry to eV parameter #
Q=13.605703976
# Intial values from relaxed FE structure #
h_u_pol=18.419321249 # polar h displacement in upper layer
h_l_pol=15.420625873 # polar h displacement in lower layer
u_ref=17.790480876   # ref for polar h displacement in upper layer
l_ref=14.791753001   # ref for polar h displacement in lower layer
z_vacc=33.211090088  # Lattice parameter along the vaccum

# Initializing the delta_h values for polar structure #
delta_h_u_pol=`echo "scale=9; $h_u_pol - $u_ref" | bc`
delta_h_l_pol=`echo "scale=9; $h_l_pol - $l_ref" | bc`

# Initializing the delta_h value of equally stable other polar structure #
neg=-1
neg_delta_h_u_pol=`echo "scale=9; $delta_h_u_pol * $neg" | bc`
neg_delta_h_l_pol=`echo "scale=9; $delta_h_l_pol * $neg" | bc`

# Intializing the outskirt of polar displacement for plotting W curves #
## positive outskirt
#u_pos_max=`echo "scale=9; 2.5*$delta_h_u_pol" | bc`
#l_pos_max=`echo "scale=9; 2.5*$delta_h_l_pol" | bc`
## negative outskirt
#u_neg_max=`echo "scale=9; 2.5*$neg_delta_h_u_pol" | bc`
#l_neg_max=`echo "scale=9; 2.5*$neg_delta_h_l_pol" | bc`

# Creating delta_h values for upper layer #
#delta_h_u_list=($(seq $u_pos_max -0.15 $delta_h_u_pol))
#delta_h_u_list+=($(seq $delta_h_u_pol -0.05 0))
delta_u=`echo "scale=9; $delta_h_u_pol/10" | bc`
delta_u_lst=`echo "scale=9; $delta_u * $neg" | bc`
delta_h_u_list=($(seq $delta_h_u_pol $delta_u_lst 0))
## getting the negative displacements
u_neg_delta_list=()
for (( idx=${#delta_h_u_list[@]}-1 ; idx>=0 ; idx-- )); do
u_neg_delta_list+=(`echo "scale=9; ${delta_h_u_list[$idx]} * $neg" | bc`)
done
## appending the negative displacements
delta_h_u_list+=(0)
delta_h_u_list+=(${u_neg_delta_list[@]})

# Creating delta_h values for lower layer # 
#delta_h_l_list=($(seq $l_pos_max -0.15 $delta_h_l_pol))
#delta_h_l_list+=($(seq $delta_h_l_pol -0.05 0))
delta_l=`echo "scale=9; $delta_h_l_pol/10" | bc`
delta_l_lst=`echo "scale=9; $delta_l * $neg" | bc`
delta_h_l_list=($(seq $delta_h_l_pol $delta_l_lst 0))
## getting the negative displacements
l_neg_delta_list=()
for (( idx=${#delta_h_l_list[@]}-1 ; idx>=0 ; idx-- )); do
l_neg_delta_list+=(`echo "scale=9; ${delta_h_l_list[$idx]} * $neg" | bc`)
done
## appending the negative dispalcements
delta

Re: [QE-users] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Lorenzo Paulatto]

Dear Anadani,
Check the cell_dynamics input variable and related. 



Kind regards.



On March 16, 2024 10:51:01 AM GMT+01:00, Jayraj Anadani 
 wrote:
>Hello QE community,
>I am performing an AIMD simulation of metallic alloys and encountering huge
>pressure(~50 to -50 Kbar) fluctuations, i wanted to set pressure around
>zero during NVT simulations with temperature reduction(reduce -T)or
>rescaling. Currently, I'm manually adjusting the box size after each
>certain MD steps (nstep-200) to fix this. Is there an automated way to
>maintain constant zero pressure?  The barasat is available for NPT
>simulation but i am using "reduce -T" option so i can't do NPT simulation
>way.
>Or i can change some part of script in "dynamics_module.f90".
>
>Thanks
>Regards
>
>Jayraj Anadani
>SPU Research scholar
___
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

[QE-users] ibrave=-12

[Fariba Nazari via users]

​Dear all,
Does crystal_b wok for ibrave=-12?
Best Regards
Fariba Nazari
IASBS
___
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] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Jayraj Anadani]

hello Paulatto,
but in cell_dynamics all options for pressure control are for vc-md and
vc-relax. and i want to control pressure during ion_temperature=reduce-T
option.
___
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] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Kazume NISHIDATE]

Dear Anadani,

> I am performing an AIMD simulation of metallic alloys and
>  encountering huge pressure(~50 to -50 Kbar) fluctuations,

It may be normal depending on how many atoms you are using in your
system.

In MD simulation, temperature and pressure are measured in ensemble
average. If you do not have enough atoms in your system, say under 100
atoms, you must 'average' physical/chemical quantities over many time
steps. This is the Ergodic theorem.



> 2024/03/16 20:17、Jayraj Anadani のメール:
> 
> hello Paulatto,
> but in cell_dynamics all options for pressure control are for vc-md and 
> vc-relax. and i want to control pressure during ion_temperature=reduce-T 
> option.
> ___
> 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


西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

___
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] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Lorenzo Paulatto]

On 16/03/2024 12:17, Jayraj Anadani wrote:

hello Paulatto,
but in cell_dynamics all options for pressure control are for vc-md 
and vc-relax. and i want to control pressure during 
ion_temperature=reduce-T option.


Dear Jayraj,

it is not very clear what you want to do. You can have constant NVT, or 
NVE or NPT, or NPE. But it looks to me that you want constant 
instantaneous P and V, which is impossible as P is a macroscopic 
quantity, it only makes sense on average.


kind regards




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

--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___
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] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Stefano de Gironcoli]

Dear Jayraj,

adding to what Lorenzo already replied, P and V as well as E and T are 
conjugated quantities: if you fix one the other fluctuates (of an amount 
\propto 1/sqrt N that vanishes in the thermodynamic limit).


so you can have NVE simulations where the average kinetic energy is 
related to the system temperature but fluctuates in time, or using a 
thermostat you can fix the system temperature (sampling NVT ensemble) 
but you give up energy conservation.


the same for V and P, you can have NVT and NPT, or NVE and NPH (because 
the conserved quantity is in this case the enthalpy). The larger the 
system the smaller the fluctuations but for finite number of particles 
the fluctuations are always present (and the thermostats and barostats 
do have their own degrees of freedom whose contribution become 
negligible in the thermodynamic limit).


stefano

On 16/03/24 13:56, Lorenzo Paulatto wrote:

On 16/03/2024 12:17, Jayraj Anadani wrote:

hello Paulatto,
but in cell_dynamics all options for pressure control are for vc-md 
and vc-relax. and i want to control pressure during 
ion_temperature=reduce-T option.


Dear Jayraj,

it is not very clear what you want to do. You can have constant NVT, 
or NVE or NPT, or NPE. But it looks to me that you want constant 
instantaneous P and V, which is impossible as P is a macroscopic 
quantity, it only makes sense on average.


kind regards




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

--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05

___
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 listus...@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] What to modify in "dynamics_module.f90" for making constant zero pressure during NVT simulation(pw.x)

[Jayraj Anadani]

Hello Paulatto,
I am doing MD calculation using pw.x.
first i melt my system at high temperature and then using "reduce-T"
option, i am quenching the system. But during quenching my pressure
fluctuates largely (as i mentioned). This is can be done under NVT ensemble.
If i will use NPT ( cell_dynamics) then i can't use "reduce-T" option and i
couldn't quench the system.
I just want to make zero pressure oscillation during md calculation by
setting ion_temperature=reduce-T option. And i am varying temperature from
1000 K to 900 K to 800 K upto room temperature 300K.

I hope i make it clear.

Thanks

Regard
On Sat, 16 Mar, 2024, 6:26 pm Lorenzo Paulatto, 
wrote:

>
> On 16/03/2024 12:17, Jayraj Anadani wrote:
>
> hello Paulatto,
> but in cell_dynamics all options for pressure control are for vc-md and
> vc-relax. and i want to control pressure during ion_temperature=reduce-T
> option.
>
> Dear Jayraj,
>
> it is not very clear what you want to do. You can have constant NVT, or
> NVE or NPT, or NPE. But it looks to me that you want constant instantaneous
> P and V, which is impossible as P is a macroscopic quantity, it only makes
> sense on average.
>
> kind regards
>
>
>
> ___
> 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.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
> ___
> 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

[QE-users] error

[Muhammad Ishfaq via users]

  kindly,help me solve : Error in routine  card_atomic_species (5010):
 cannot read atomic specie from: ATOMIC_POSITIONS crystal

Also i want to know,my compound is antiferromagnetic,what can be the total 
magnetization?
___
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

[QE-users] Fwd: thermo_pw DOS CRASH

[Microsoft.com team]

 
 
 

 

 

 

 

Begin forwarded message:

 
 
 
 
 
>  
> From:  Microsoft.com team  
>   Date:  16 Mar 2024 at 20:46
>   To:  General discussion list for Quantum ESPRESSO developers  
> 
>   Subject: Fwd: thermo_pw DOS CRASH
>  
>
>  
>  
>
>  
>
>  
>
>  
>
>  
>
> Begin forwarded message:
>
>  
>  
>  
>  
>  
> >  
> > From:  Tarek Hammad  
> >   Date:  16 Mar 2024 at 16:42
> >   To:  thermo_pw-forum-owner  
> > 
> >   Subject: thermo_pw DOS CRASH
> >  
> >  
> >  Dear members and users
> >
> > I using " thermo_pw" code for DOS calculations under external pressure, 
> > namely I used the command " MUR_LC_DOS".
> >
> > Everything was alright until the nscf calculations which return error 
> > message " Error in routine read_minimal_info (2):
> >  problems writing file".
> >
> > Then, the calculations stopped with CRASH.
> >
> > Herein the whole story:
> >
> > input file:
> >
> > &control
> >  calculation = 'scf'
> >  restart_mode='restart',
> >  prefix='silicon',
> >  tstress = .true.
> >  tprnfor = .true.
> >  pseudo_dir = '..',
> >
> >  /
> >   &system
> >  ibrav= 2, celldm(1) =10.26, nat= 2, ntyp= 1,
> >  ecutwfc =25.0,
> >  nbnd=16,
> >  /
> >   &electrons
> >  /
> > ATOMIC_SPECIES
> > Si 28.086  Si.pz-vbc.UPF
> > ATOMIC_POSITIONS (alat)
> > Si 0.00 0.00 0.00
> > Si 0.25 0.25 0.25
> > K_POINTS AUTOMATIC
> >  8 8 8 0 0 0
> >
> > -
> >
> > thermo_control file
> >
> > &INPUT_THERMO
> >  what='mur_lc_dos',
> >  emax_input=25.,
> >  pressure=10,
> >  /
> >
> > 
> >
> > Crash file:
> >
> >
> >  
> > %%
> >  task # 3
> >  from read_minimal_info : error # 2
> >  problems writing file
> >  
> > %%
> >
> > Would you please help me?
> >
> > Kind regards
> >
> > Dr. Tarek Hammad.
> >
> >
>  
 ___
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

[Giovanni Cantele]

There is likely an error in your input file, no way to figure out which
without more details.
Please kindly  provide (see post guidelines here:
https://www.quantum-espresso.org/users-forum/ ):
1) name
2) affiliation
3) input file.

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 sab 16 mar 2024 alle ore 19:52 Muhammad Ishfaq via users <
users@lists.quantum-espresso.org> ha scritto:

>   kindly,help me solve :
>  Error in routine  card_atomic_species (5010):
>  cannot read atomic specie from: ATOMIC_POSITIONS crystal
>
> Also i want to know,my compound is antiferromagnetic,what can be the total
> magnetization?
> ___
> 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] ibrave=-12

[Paolo Giannozzi]

On 16/03/2024 11:49, Fariba Nazari via users wrote:

​Dear all,

Does crystal_b work for ibrave=-12?


for "ibrave"=-12, no. For "ibrav"=-12, it should work

Paolo


Best Regards
Fariba Nazari
IASBS

___
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 206, 33100 Udine Italy, +39-0432-558216
___
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] Convergence not achieved

[Saiyed Tasnim Md Fahim]

Dear Dr. Cantele,

Thank you for your response.
I tried the steps that you mentioned. However, it still didn't converge.  I
am following this paper as the benchmark :
https://doi.org/10.1016/j.cej.2024.148940
I have used the norm conserving pseudopotentials from Pseudodojo website as
USPP/PAW wasn't implemented for TS dispersion. I used the ASE (atomic
simulation environment) to generate the atomic positions of the 2x2
supercell.

I have attached the new input file with this mail. Could you please tell me
if any parameters I have missed or need to be changed or removed? Thank
you.


Sincerely,
Saiyed Tasnim Md Fahim,
Ph.D. Student,
Environmental Engineering,
University of Southern California.


On Wed, Feb 28, 2024 at 12:27 AM Giovanni Cantele <
giovanni.cant...@spin.cnr.it> wrote:

> Dear Saiyed,
>
> when convergence issues show up there are several tricks you might
> consider, one of these is certainly reducing mixing_beta,
> another could be increasing degauss.
>
> However, before trying any trick to cure a calculation particularly
> difficult to converge, as a rule of thumb the first step is to
> check your input file parameters including cut-off, k-point grid, degauss,
> GEOMETRY, pseudopotentials, etc.
>
> After a quick look to your input file I can notice:
> - an incredibly huge value of degauss (1d-1 Ry = 0.1 Ry = 1.36 eV, this
> would smear even the band gap of silicon I think)
> - a mixing beta of 0.6, actually the advise of reducing it in cases of
> difficult convergence is meant to go down to even 0.1 or 0.05
> - but MOST IMPORTANTLY you specify ATOMIC_POSITIONS in crystal units, that
> are usually expected to be numbers in the range
> [-1,1] because in units of the lattice vectors there should be no reason
> to specify the position of an atom in a unit cell far apart from the
> origin. On the other hand, the numbers in your input file seem to indicate
> that you're actually giving the positions in Angstrom, because they are
> huge. If you try to visualize your input file using, for example XCrysDen,
> you can easily see atoms at incredibly huge distances. The geometry
> becomes much more reasonables if you replace "crystal" with angstrom.
> After doing that, recheck the geometry (with XCrysDen) to understand if it
> is
> what you expect or if there are still issues, before running any
> calculation.
>
> 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 mer 28 feb 2024 alle ore 08:41 Saiyed Tasnim Md Fahim <
> sfa...@usc.edu> ha scritto:
>
>> Dear users,
>> I am working with calcite in Quantum Espresso 7.1. I want to perform a
>> vc-relax calculation for 3 layers of calcite but after 100 iterations
>> convergence is not achieved. I changed the mixing beta but it did not work.
>>
>> I have attached the input file with this mail. Kindly let me know how I
>> should proceed for both the convergence.
>>
>> Sincerely,
>> Saiyed Tasnim Md Fahim,
>> Ph.D. Student,
>> Environmental Engineering,
>> University of Southern California.
>> ___
>> 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 co