Re: [Wien] Extraction of atomic sphere potential

[Peter Blaha]

The radial mesh is given as (see UG, struct file)  r_i = r0 *exp((i-1)*dx).

r0 , NPT and RMT are gven in the struct file and from 
r_NPT=RMT=r0*exp((NPT-1)*dx) you can calculate dx.



Am 16.06.2023 um 23:34 schrieb Artem Tarasov via Wien:

Dear Prof Peter Blaha,

thank you for your feedback. I'm sorry for such a vague question.

Nevertheless, you have given me the answer I need.

I was looking for the sperically averaged density as function of 
distance from the nucleus and now I see that the .clmsum file is 
exactly it.


If possible, please answer one more question, where can I find a 
radial mesh values for r^2 * C_00(r) specified in this file?



Best regards,
Artem Tarasov
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---
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Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
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Re: [Wien] Strategy for a large slab with SP and SOC

[pluto via Wien]

Dear Prof. Blaha, dear All,

Thank you for the comment on slab strategy, this helps a lot.

I have more specific question: for a large WTe2 slab (60 atoms), which 
is a material of low-symmetry that has a polarity also in the 
out-of-plane direction, I am getting ghostbands in lapw2 after few 
iterations. What is a good strategy to fix this?


I was thinking of:

1. init_lapw -hdlo
2. Low mixing (like 0.05) with PRATT
3. Decrease RMT (from first tests, with RMT 2.5 ghostbands seem to 
appear after around 3 iterations, with 2.2 after many iterations)

4. Increase RKmax

3 and 4 are probably computationally expensive...

I did several tests without SOC, I was typically using something like:

init_lapw -sp -b -numk 100 -hdlo -fermit 0.002

Maybe other settings are critical?

Bulk calculation converges very easily (first without and then with SOC) 
with default settings like


init_lapw -sp -b -numk 2000

bulk bands look like the literature, and are practically the same with 
RMT 2.2 and RMT 2.5.


Best,
Lukasz




On 2023-06-16 16:45, Peter Blaha wrote:

No,this is not a good strategy.

From a converged non-spin-polarized calculation you cannot come
(easily) to a spin-polarized solution.

So   1) is only good if you want to quote how much more stable a SP
solution is compared to a non-SP.

2 + 3 is a good practice. You gain insight how large are the changes
and on what atoms due to SO coupling.



In terms of efficiency for large cases, I'd in particular preconverge
with a course k-mesh and later on refine.

---

Every runsp cycle starts with a case.clmsum/up/dn file.

These files can come from an initialization, but of course also from
any prior scf calculation (eg. with lower k-mesh or without SO). Of
course, a restore_lapw ... gives you all files necessary to run
another scf cycle.

-NI would keep old broyden files, but after a "save_lapw" they are
gone anyway.  -NI is useful if you want to continue a scf, because eg.
the first runsp stopped after 40 cycles and did not reach convergence
yet.

Am 16.06.2023 um 10:44 schrieb pluto via Wien:

Dear All,

I just would like to confirm the step-by-step convergence strategy for 
the large slab with SP and SOC (it refers in general to spin-momentum 
locked non-magnetic TMDC, but can be any other material).


Is the following correct:

1. Converge without SP and without SOC, and save_lapw e.g. as 
CONV_NO_SP_NO_SOC so it can be used in another directory or on another 
computer for the next steps
2. Use this as a starting point to converge with SP, and save_lapw as 
CONV_W_SP_NO_SOC (one can also restore_lapw in another directory and 
start there)
3. Use this as a starting point to converge with SP and with SOC (and 
save_lapw to have it for the future)


I often start with step 3 right away, but I think for a really large 
system this might be really inefficient.


How does the program know to use the starting density from the 
previous step?
Does restore_lapw creates the necessary files when I transfer to the 
new directory?

Is -NI or some other setting in run_lapw important here?

At the moment I am using an older cluster with many cores and use 
k-parallel. Still didn't manage with MPI, but maybe it is not needed 
for what I want because my klist file is typically 50-80 k-points, 
depending on the symmetry of the system. I use the QTL program quite a 
lot so having it parallellized would sometimes speed the things up a 
bit for me.


Best,
Lukasz
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Re: [Wien] Extraction of atomic sphere potential

[Artem Tarasov via Wien]

Dear Prof Peter Blaha,

thank you for your feedback. I'm sorry for such a vague question.

Nevertheless, you have given me the answer I need.

I was looking for the sperically averaged density as function of 
distance from the nucleus and now I see that the .clmsum file is 
exactly it.


If possible, please answer one more question, where can I find a 
radial mesh values for r^2 * C_00(r) specified in this file?



Best regards,
Artem Tarasov
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Re: [Wien] Extraction of atomic sphere potential

[Peter Blaha]

You need to be a bit more specific.

are you talking about the "radial density" (potential), i.e. the 
sperically averaged density as function of distance from the nucleus ?


This can be obtained by reading the clmsum/val/... file (the LM=0 0 
component contains    r^2 * C_00(r), which needs to be multiplied by 
1/sqrt(4 pi) to obtain r^2 rho. (The factor depends on which file you 
read), see the header of the file)


or The density in a sphere in a particular plane on a 2D grid, or in a 
full sphere on a 3D grid ?


For the latter you can use lapw5 / 3ddens. In addition, you can modify 
case.clmsum/val/r2v/coulomb/potential and set the number of Fourier 
coefficients to zero.


Am 16.06.2023 um 16:36 schrieb Artem Tarasov via Wien:

Dear wien2k users,

I am looking for a way to extract atomic potential or electron density 
within a specific MT sphere. Have you ever faced a similar task? How 
could this be done?



Best regards,
Artem Tarasov
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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Re: [Wien] Extraction of atomic sphere potential

[Laurence Marks]

Please clarify. Do you mean the average (:VCOUL in case.scf0 for
potential), charge (use aim) or what?

--
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Jun 16, 2023, 17:41 Artem Tarasov via Wien <
wien@zeus.theochem.tuwien.ac.at> wrote:

> Dear wien2k users,
>
> I am looking for a way to extract atomic potential or electron density
> within a specific MT sphere. Have you ever faced a similar task? How
> could this be done?
>
>
> Best regards,
> Artem Tarasov
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
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Re: [Wien] Strategy for a large slab with SP and SOC

[Peter Blaha]

No,this is not a good strategy.

From a converged non-spin-polarized calculation you cannot come 
(easily) to a spin-polarized solution.


So   1) is only good if you want to quote how much more stable a SP 
solution is compared to a non-SP.


2 + 3 is a good practice. You gain insight how large are the changes and 
on what atoms due to SO coupling.




In terms of efficiency for large cases, I'd in particular preconverge 
with a course k-mesh and later on refine.


---

Every runsp cycle starts with a case.clmsum/up/dn file.

These files can come from an initialization, but of course also from any 
prior scf calculation (eg. with lower k-mesh or without SO). Of course, 
a restore_lapw ... gives you all files necessary to run another scf cycle.


-NI would keep old broyden files, but after a "save_lapw" they are gone 
anyway.  -NI is useful if you want to continue a scf, because eg. the 
first runsp stopped after 40 cycles and did not reach convergence yet.


Am 16.06.2023 um 10:44 schrieb pluto via Wien:

Dear All,

I just would like to confirm the step-by-step convergence strategy for 
the large slab with SP and SOC (it refers in general to spin-momentum 
locked non-magnetic TMDC, but can be any other material).


Is the following correct:

1. Converge without SP and without SOC, and save_lapw e.g. as 
CONV_NO_SP_NO_SOC so it can be used in another directory or on another 
computer for the next steps
2. Use this as a starting point to converge with SP, and save_lapw as 
CONV_W_SP_NO_SOC (one can also restore_lapw in another directory and 
start there)
3. Use this as a starting point to converge with SP and with SOC (and 
save_lapw to have it for the future)


I often start with step 3 right away, but I think for a really large 
system this might be really inefficient.


How does the program know to use the starting density from the 
previous step?
Does restore_lapw creates the necessary files when I transfer to the 
new directory?

Is -NI or some other setting in run_lapw important here?

At the moment I am using an older cluster with many cores and use 
k-parallel. Still didn't manage with MPI, but maybe it is not needed 
for what I want because my klist file is typically 50-80 k-points, 
depending on the symmetry of the system. I use the QTL program quite a 
lot so having it parallellized would sometimes speed the things up a 
bit for me.


Best,
Lukasz
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--
---
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.bl...@tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.at
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[Wien] Extraction of atomic sphere potential

[Artem Tarasov via Wien]

Dear wien2k users,

I am looking for a way to extract atomic potential or electron density 
within a specific MT sphere. Have you ever faced a similar task? How 
could this be done?



Best regards,
Artem Tarasov
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[Wien] Strategy for a large slab with SP and SOC

[pluto via Wien]

Dear All,

I just would like to confirm the step-by-step convergence strategy for 
the large slab with SP and SOC (it refers in general to spin-momentum 
locked non-magnetic TMDC, but can be any other material).


Is the following correct:

1. Converge without SP and without SOC, and save_lapw e.g. as 
CONV_NO_SP_NO_SOC so it can be used in another directory or on another 
computer for the next steps
2. Use this as a starting point to converge with SP, and save_lapw as 
CONV_W_SP_NO_SOC (one can also restore_lapw in another directory and 
start there)
3. Use this as a starting point to converge with SP and with SOC (and 
save_lapw to have it for the future)


I often start with step 3 right away, but I think for a really large 
system this might be really inefficient.


How does the program know to use the starting density from the previous 
step?
Does restore_lapw creates the necessary files when I transfer to the new 
directory?

Is -NI or some other setting in run_lapw important here?

At the moment I am using an older cluster with many cores and use 
k-parallel. Still didn't manage with MPI, but maybe it is not needed for 
what I want because my klist file is typically 50-80 k-points, depending 
on the symmetry of the system. I use the QTL program quite a lot so 
having it parallellized would sometimes speed the things up a bit for 
me.


Best,
Lukasz
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Re: [Wien] lapw1 vs lapwso speed

[pluto via Wien]

Dear All,

Thank you for the answers.

Just to clarify, this questions was regarding a large case.klist_band 
file. For the scf run, I always use much smaller case.klist, especially 
for a large slab that has no out-of-plane dispersion.


Best,
Lukasz





On 2023-06-11 21:47, Peter Blaha wrote:

This is usually not true, except when EMAX is set to 100 Ry or so.

We use for lapwso  as basisset the lapw1 eigenstates, thus the
dimension of the lapwso eigenvalue problem is only  2 * NE, where NE
is typically (depending on EMAX) 20-30% of NMAT of lapw1.

Am 11.06.2023 um 16:33 schrieb Yundi Quan via Wien:
The matrix that lapw1 -up solves is the spin up part of the 
Hamiltonian and it should be much smaller than the matrix that lapwso 
solves.


On Sunday, June 11, 2023, Peter Blaha > wrote:


The speed of lapwso depends on EMAX in case.in1, which limits the
number of eigenvalues calculated in lapw1 and used as basis for 
lapwso.


With EMAX=5.0 the speed of lapw1 and lapwso is usually similar.
With larger emax lapwso may take much more time.

Am 11.06.2023 um 12:36 schrieb pluto via Wien:

Dear All,

When calculating bands for a large slab I have following 
sequence:


Sun May 14 12:33:03 PM CEST 2023> (x) lapw1 -band -up -p
Sun May 14 02:25:26 PM CEST 2023> (x) lapw1 -band -dn -p
Sun May 14 04:17:22 PM CEST 2023> (x) lapwso -up -p
Mon May 15 01:30:05 AM CEST 2023> (x) qtl -up -p -band -so
Mon May 15 01:30:05 AM CEST 2023> (x) lapw2 -p -fermi -so -up
Mon May 15 01:51:51 AM CEST 2023> (x) qtl -dn -p -band -so
Mon May 15 01:51:51 AM CEST 2023> (x) lapw2 -p -fermi -so -dn

As you can see lapwso takes much longer than lapw1 (approx. 9h
vs 2h). Is this normal for band calculations?

I have 128 GB of RAM in this computer, so this is not a RAM
issue. Here is what top shows for the lapwso calculation (I 
have
4 parallel localhost processes in .machines, OMP=2 and no 
mpi):


Tasks: 505 total,   2 running, 503 sleeping,   0 stopped,   0 
zombie
%Cpu(s): 24.0 us,  0.2 sy,  0.0 ni, 75.7 id,  0.0 wa,  0.1 hi, 
0.0 si, 0.0 st
MiB Mem : 128047.1 total,   1845.8 free,  16809.0 used, 
58.6

buff/cache
MiB Swap:  32088.0 total,  31471.5 free,    616.5 used. 
111238.1

avail Mem

  PID USER  PR  NI    VIRT    RES    SHR S  %CPU   
  %MEM TIME+ COMMAND
1336417 lplucin   20   0 6417856   4.8g  15840 R 199.3   3.8   
   1294:13 lapwso
1336392 lplucin   20   0 2848204   2.3g  15880 S 146.8   1.9   
   1295:30 lapwso
1336391 lplucin   20   0 2848188   2.4g  15916 S 130.6   1.9   
   1304:23 lapwso
1336396 lplucin   20   0 2848060   2.3g  15816 S  99.7   1.9   
   1288:06 lapwso


.machines file:

omp_global:8
omp_lapw1:2
omp_lapw2:2
omp_lapwso:2
1:localhost
1:localhost
1:localhost
1:localhost
granularity:1

Best,
Lukasz
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-- 
--

Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.bl...@tuwien.ac.at   
 WIEN2k: http://www.wien2k.at 

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