Can't add the external corrections with soc effect

Concerns issues with computing quasiparticle corrections to the DFT eigenvalues - i.e., the self-energy within the GW approximation (-g n), or considering the Hartree-Fock exchange only (-x)

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Tianshu
Posts: 27
Joined: Wed Sep 20, 2017 8:36 am

Can't add the external corrections with soc effect

Post by Tianshu » Mon Nov 20, 2017 1:09 pm

Dear developers,

I calculated the band structure with G0W0 method using yambo, when I made it without soc effect, I added the "GfnQPdb = E < gw/ndb.QP" into input after a long-time gw calculation and everything goes well. I got two band structures with DFT and G0W0. But when I added soc effect into the calculation, I repeated the same steps, the following problems appeared,
1) the external corrections of gw can't be added.
2) the DFT band structure in output can't be interpolated with ypp, the ypp error message is as following,
<---> [M 0.068 Gb] Alloc RL_Gshells RL_Eshells ( 0.062)

__ __ ______ ____ _____
/\ \ /\ \\ _ \ /"\_/`\/\ _`\ /\ __`\
\ `\`\\/"/ \ \L\ \/\ \ \ \L\ \ \ \/\ \
`\ `\ /" \ \ __ \ \ \__\ \ \ _ <" \ \ \ \
`\ \ \ \ \ \/\ \ \ \_/\ \ \ \L\ \ \ \_\ \
\ \_\ \ \_\ \_\ \_\\ \_\ \____/\ \_____\
\/_/ \/_/\/_/\/_/ \/_/\/___/ \/_____/


<---> [01] CPU structure, Files & I/O Directories
<---> [02] Y(ambo) P(ost)/(re) P(rocessor)
<---> [03] Core DB
<---> :: Electrons : 94.00000
<---> :: Temperature [ev]:0.9500E-3
<---> :: Lattice factors [a.u.]: 10.85228 10.85228 10.85228
<---> :: K points : 16
<---> :: Bands : 200
<---> :: Symmetries : 48
<---> :: RL vectors : 345301
<---> [04] K-point grid
<---> :: Q-points (IBZ): 16
<---> :: X K-points (IBZ): 16
<---> [05] CORE Variables Setup
<---> [05.01] Unit cells
<01s> [05.02] Symmetries
<01s> [05.03] RL shells
<01s> [05.04] K-grid lattice
<01s> [05.05] Energies [ev] & Occupations
<01s> [06] Interpolation tool
<01s> Number of K-points in the circuit : 8
<01s> [INTERPOLATION] Number of shells: 135
<01s> [INTERPOLATION] Errors: Max, Avg, Avg_rel = 5.36441803E-07 6.18165359E-08 1.86887107E-07
<01s> Spinor-factor | | [000%] --(E) --(X)
<01s> [M 0.098 Gb] Alloc FFT_rot ( 0.028)
<01s> [M 0.136 Gb] Alloc WF ( 0.038)
<01s> [M 0.203 Gb] Alloc wf_disk ( 0.064)
<02s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<02s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<03s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<04s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<04s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<05s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<06s> Spinor-factor |################# | [044%] 05s(E) 11s(X)
<06s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<07s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<08s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<08s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<09s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<10s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<10s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<12s> Spinor-factor |########################################| [100%] 10s(E) 10s(X)
<12s> [M 0.098 Gb] Free WF ( 0.038)
<12s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<12s> Magn-factor | | [000%] --(E) --(X)
<12s> [M 0.098 Gb] Alloc FFT_rot ( 0.028)
<12s> [M 0.136 Gb] Alloc WF ( 0.038)
<12s> [M 0.203 Gb] Alloc wf_disk ( 0.064)
<12s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<13s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<14s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<14s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<15s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<16s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<17s> Magn-factor |################# | [044%] 05s(E) 11s(X)
<17s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<18s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<18s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<19s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<20s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<20s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<21s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<22s> Magn-factor |########################################| [100%] 10s(E) 10s(X)
<22s> [M 0.098 Gb] Free WF ( 0.038)
<22s> [M 0.070 Gb] Free FFT_g_tab FFT_rot ( 0.028)
<22s> [SPN] Kpts covered exactly [o/o]: 12.98701
<22s> [Interpolate] Nighbours : 1
<22s> [Interpolate] Kpts covered [o/o]: 87.01299
<22s> [SPN] Kpts covered exactly [o/o]: 12.98701
<22s> [Interpolate] Nighbours : 1
<22s> [Interpolate] Kpts covered [o/o]: 87.01299
<22s> [MAG] Kpts covered exactly [o/o]: 12.98701
<22s> [Interpolate] Nighbours : 1
<22s> [Interpolate] Kpts covered [o/o]: 87.01299
<22s> [MAG] Kpts covered exactly [o/o]: 12.98701
<22s> [Interpolate] Nighbours : 1
<22s> [Interpolate] Kpts covered [o/o]: 87.01299
<22s> [MAG] Kpts covered exactly [o/o]: 12.98701
<22s> [Interpolate] Nighbours : 1
<22s> [Interpolate] Kpts covered [o/o]: 87.01299Segmentation fault

I hope you can offer some suggestions. Thank you

Best regards
Tianshu Li
Jilin University
College of Materials Science and Engineering,
Jilin University, China
Institute http://dmse.jlu.edu.cn/?mod=info&act=view&id=502

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Daniele Varsano
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Re: Can't add the external corrections with soc effect

Post by Daniele Varsano » Mon Nov 20, 2017 1:25 pm

Dear Tianshu,
can you please post the input file you use for the interpolation and the report file of your GW calculation.
We will have a look.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Tianshu
Posts: 27
Joined: Wed Sep 20, 2017 8:36 am

Re: Can't add the external corrections with soc effect

Post by Tianshu » Tue Nov 21, 2017 9:07 am

Dear Daniele,

Thank you for responding so fast.
The input of the interpolation for band structure with ypp is as following,
#
electrons # [R] Electrons (and holes)
bnds # [R] Bands
cooIn= "rlu" # Points coordinates (in) cc/rlu/iku/alat
BANDS_steps=20 # Number of divisions
% INTERPGrid
-1 |-1 |-1 | # Interpolation BZ Grid
%
ShellFac= 20.00000 # The bigger it is a higher number of shells is used
%QPkrange # generalized Kpoint/Band indices
1| 16| 145| 160|
%
%BKpts # K points of the bands circuit
0.50000 |0.00000 |0.50000 |
0.00000 |0.00000 |0.00000 |
0.00000 |0.00000 |0.00000 |
0.50000 |0.25000 |0.75000 |
0.50000 |0.25000 |0.75000 |
0.00000 |0.00000 |0.00000 |
0.00000 |0.00000 |0.00000 |
0.50000 |0.50000 |0.50000 |

The report file of GW with soc effect is attached, Thank you for your help

Tianshu Li
Jilin University
You do not have the required permissions to view the files attached to this post.
College of Materials Science and Engineering,
Jilin University, China
Institute http://dmse.jlu.edu.cn/?mod=info&act=view&id=502

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Daniele Varsano
Posts: 2097
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Re: Can't add the external corrections with soc effect

Post by Daniele Varsano » Tue Nov 21, 2017 2:33 pm

Dear Thianshu,

can you try to change your path in:

%BKpts # K points of the bands circuit
0.50000 |0.00000 |0.50000 |
0.00000 |0.00000 |0.00000 |
0.50000 |0.25000 |0.75000 |
0.00000 |0.00000 |0.00000 |
0.50000 |0.50000 |0.50000 |
%
This is the right syntax.
Please note the "%" at the end of the namelist.

If it does not work, please report and we will try to reproduce the problem.

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Tianshu
Posts: 27
Joined: Wed Sep 20, 2017 8:36 am

Re: Can't add the external corrections with soc effect

Post by Tianshu » Wed Nov 22, 2017 1:42 am

Dear Daniele,

I retried ypp as your solution, but the same mistake occurs.
As for the problem that the external correction can't be added in gw with soc effect (I mentioned it before), could you offer some suggestions to me? Thank you for your help.

Tianshu Li
Jilin University
College of Materials Science and Engineering,
Jilin University, China
Institute http://dmse.jlu.edu.cn/?mod=info&act=view&id=502

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Daniele Varsano
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Joined: Tue Mar 17, 2009 2:23 pm
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Re: Can't add the external corrections with soc effect

Post by Daniele Varsano » Wed Nov 22, 2017 10:30 am

Dear Thiansu,
yes it should be possible.
Indeed we have found there is a bug in ypp when using SOC:
viewtopic.php?f=9&t=1370

In the meanwhile we solve the problem you can use the Wannier90 interface where it is now possible to obtain QP ban structure.
You can have a look to this post and the link contained for a tutorial on how to use it.

viewtopic.php?f=9&t=1358&p=6528&hilit=antimo#p6494

Best,

Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

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Davide Sangalli
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Re: Can't add the external corrections with soc effect

Post by Davide Sangalli » Fri Dec 01, 2017 9:39 am

Dear Thiansu,
we fixed this issue in version 4.2.1

Best,
D.
Davide Sangalli, PhD
CNR-ISM, Division of Ultrafast Processes in Materials (FLASHit) and MaX Centre
http://www.ism.cnr.it/en/davide-sangalli-cv/
http://www.max-centre.eu/

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