Re: [QE-users] Magnetic moment

[Paolo Giannozzi]

On 5/10/24 08:52, VISHVA JEET ANAND via users wrote:

Dear users

I try to calculate magnetic moment for Fe(bcc) stracture, but i found 
0.00 bohr mag both total and absolute. Here i attached my input file 
please suggest why magnetic moment is found 0.00
because your structure is wrong: it has two very close Fe atoms (at 0.33 
A). The bcc structure has either a bcc lattice (ibrav=3) and one atom in 
the unit cell (primitive cell), or a simple cubic lattice (ibrav=1) and 
two atoms in the unit cell, one at 000 and one at 1/2,1/2,1/2 in lattice 
parameter units (conventional cell)


Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap Calculation

[Davide Ceresoli]

Dear Elham,

with all due respect, do you know what are you trying to calculate?
Does you PhD advisor know how to do it? if not, I suggest you change
topic.

Anyway, there exist several thousands of papers on thermoelectric
properties (typically of Heusler compounds). The majority of them plot
the transport properties as a function of both T and Ef. They were
lucky not to meet "Reviewer #2".

Simply plot the transport properties as a function of T and doping.
Try to stay into reasonable ranges (i.e. 1e20 cm^-3 -- 1e22 cm^-3)

Finally, the Boltztrap papers (v1 and v2) are well written. The manual of
the code is short but very clear.

Good luck,
D.




On 5/9/24 20:40, Elham Rezaee wrote:


Thank you for your explanation.

Do you have any recommendation to fix the situation ? I am not sure weather I 
should change the Fermi in the python file, or in my calculation.



Thanks,
Elham
PhD, UNB, Canada

*From:* users  on behalf of Davide 
Ceresoli 

*Sent:* Thursday, May 9, 2024 7:12 AM
*To:* users@lists.quantum-espresso.org 
*Subject:* Re: [QE-users] Help Needed with Empty Trace File in BoltzTrap 
Calculation

✉External message: Use caution.


Dear Elham,

your Ef is such that there are -2 electrons in the solid. Probably
Ef is inside a band gap, or in the wrong range. Obviously if the DOS
is vanishing, all quantities are vanishing or ill-defined (zero
divided by zero).

Best,
D.



On 5/8/24 18:36, Elham Rezaee wrote:

Dear Quantum ESPRESSO Users,
I am currently performing calculations using BoltzTrap and have encountered an
issue that I hope you might help me resolve. I ran BoltzTrap using an
unsymmetric CIF file, but my resulting prefix.trace file is empty, displaying
values like the attachment. Does anyone have any ideas why this might be
happening or suggestions on how to fix it?
Thank you,
Best regards,
Elham Rezaee,
UNB, Canada, PhD


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--
+--+
  Davide Ceresoli
  CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)
  c/o University of Milan, via Golgi 19, 20133 Milan, Italy
  Email: davide.ceres...@cnr.it
  Phone: +39-02-50314276, +39-347-1001570 (mobile)
  Skype: dceresoli
  Website: http://sites.google.com/site/dceresoli/
+--+
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Re: [QE-users] Optimal pw command line for large systems and only Gamma point

[Paolo Giannozzi]

On 5/10/24 08:58, Antonio Cammarata via users wrote:


pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out


too many processors for linear-algebra parallelization. 1000 Si atoms = 
2000 bands (assuming an insulator with no spin polarization). Use a few 
tens of processors at most


"some processors have no G-vectors for symmetrization". 


which sounds strange to me: with the Gamma point symmetrization is not 
even needed




  Dense  grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400)


This is what a 256-atom Si supercell with 30 Ry cutoff yields:

 Dense  grid:   825897 G-vectors FFT dimensions: ( 162, 162, 162)

I guess you may reduce the size of your supercell

Paolo


  Dynamical RAM for wfc: 153.50 MB
  Dynamical RAM for wfc (w. buffer): 153.50 MB
  Dynamical RAM for   str. fact:   0.61 MB
  Dynamical RAM for   local pot:   0.00 MB
  Dynamical RAM for  nlocal pot:    1374.66 MB
  Dynamical RAM for    qrad:   0.87 MB
  Dynamical RAM for  rho,v,vnew:   5.50 MB
  Dynamical RAM for   rhoin:   1.83 MB
  Dynamical RAM for    rho*nmix:   9.78 MB
  Dynamical RAM for   G-vectors:   2.60 MB
  Dynamical RAM for  h,s,v(r/c):   0.25 MB
  Dynamical RAM for  : 552.06 MB
  Dynamical RAM for  wfcinit/wfcrot: 977.20 MB
  Estimated static dynamical RAM per process >   1.51 GB
  Estimated max dynamical RAM per process >   2.47 GB
  Estimated total dynamical RAM >    1900.41 GB

I managed to run the simulation with 512 atoms, cg diagonalization and 3 
nodes on the same machine with command line


pw.x -nk 1 -nt 1 -nd 484 -inp qe.in > qe.out

Please, do you have any suggestion on how to set optimal parallelization 
parameters to avoid the memory issue and run the calculation? I am also 
planning to run simulations on nanoclusters with more than 1000 atoms.


Thanks a lot in advance for your kind help.

Antonio




--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Optimal pw command line for large systems and only Gamma point

[Giuseppe Mattioli]

Dear Antonio
Before struggling with parallelization setup, I see that


 Estimated total dynamical RAM >    1900.41 GB


your calculation requires more or less up to 2TB RAM. I can't see your  
setup (e.g., the supercell containing your cluster) but I suggest that  
you ask yourself if there is something in your setup that can be  
reduced. Moreover, You need at least 10 nodes because of the RAM  
requirements, but you likely don't need 1280 processes. You should try  
to heavily reduce them using 10 (or more) nodes. Have you tried to  
launch pw.x without any indication of parallelization distribution,  
the simpler the better?

HTH
Giuseppe

Quoting Antonio Cammarata via users :


Dear all,

I have a silicon nanocluster with 1000 atoms with 1 1 1 k-mesh (only  
Gamma point). I cannot manage to run the calculation due to memory  
issue. I use a computational cluster with 128 core/node and 200 GB  
RAM per node. I am using PWSCF v.7.3. In the input I set ecutwfc= 29  
and cg diagonalization to save memory. According to


https://www.quantum-espresso.org/Doc/user_guide/node20.html

I tried several command line parameters, the last being

pw.x -nk 1 -nt 1 -nb 1 -nd 768 -inp qe.in > qe.out

for a run on 6 nodes. I tried up to 12 nodes but after 7 nodes I get  
the warning message "some processors have no G-vectors for  
symmetrization". Here some info that may be relevant for the issue


 Dense  grid: 30754065 G-vectors FFT dimensions: ( 400, 400, 400)
 Dynamical RAM for wfc: 153.50 MB
 Dynamical RAM for wfc (w. buffer): 153.50 MB
 Dynamical RAM for   str. fact:   0.61 MB
 Dynamical RAM for   local pot:   0.00 MB
 Dynamical RAM for  nlocal pot:    1374.66 MB
 Dynamical RAM for    qrad:   0.87 MB
 Dynamical RAM for  rho,v,vnew:   5.50 MB
 Dynamical RAM for   rhoin:   1.83 MB
 Dynamical RAM for    rho*nmix:   9.78 MB
 Dynamical RAM for   G-vectors:   2.60 MB
 Dynamical RAM for  h,s,v(r/c):   0.25 MB
 Dynamical RAM for  : 552.06 MB
 Dynamical RAM for  wfcinit/wfcrot: 977.20 MB
 Estimated static dynamical RAM per process >   1.51 GB
 Estimated max dynamical RAM per process >   2.47 GB
 Estimated total dynamical RAM >    1900.41 GB

I managed to run the simulation with 512 atoms, cg diagonalization  
and 3 nodes on the same machine with command line


pw.x -nk 1 -nt 1 -nd 484 -inp qe.in > qe.out

Please, do you have any suggestion on how to set optimal  
parallelization parameters to avoid the memory issue and run the  
calculation? I am also planning to run simulations on nanoclusters  
with more than 1000 atoms.


Thanks a lot in advance for your kind help.

Antonio


--
___
Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax:   +420 224 91 8646
ORCID: orcid.org/-0002-5691-0682
ResercherID: A-4883-2014

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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

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Re: [QE-users] Magnetic moment

[Niharika Joshi via users]

Dear Vishva Jeet Anand, 
Try with starting_magnetization(1)=1.0 

With regards, 
Niharika Joshi, 
Post Doctoral Fellow, 
CSIR National Chemical Laboratory, Pune, 
India. 


From: users@lists.quantum-espresso.org 
To: users@lists.quantum-espresso.org 
Sent: Friday, May 10, 2024 12:22:57 PM 
Subject: [QE-users] Magnetic moment 



Dear users 


I try to calculate magnetic moment for Fe(bcc) stracture, but i found 0.00 bohr 
mag both total and absolute. Here i attached my input file please suggest why 
magnetic moment is found 0.00 
-- 
With Regards 
Vishva Jeet Anand 
Research Scholar 
Department of Chemistry 


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[QE-users] Magnetic moment

[VISHVA JEET ANAND via users]

Dear users

I try to calculate magnetic moment for Fe(bcc) stracture, but i found 0.00
bohr mag both total and absolute. Here i attached my input file please
suggest why magnetic moment is found 0.00

-- 
With Regards
Vishva Jeet Anand
Research Scholar
Department of Chemistry


fe_mag.in
Description: Binary data
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