GW CORRECTION.
Moderators: andrea.ferretti, Conor Hogan
Forum rules
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:
https://www.yambo-code.eu/learn/#learn-forum
Before posting, make sure to first read carefully all the detailed steps and suggestions given in the main documentation:
https://www.yambo-code.eu/learn/#learn-forum
-
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
GW CORRECTION.
Hello
1) I'm a PHd student, I just used yambo code for GW with PWscf code but I have a problem: my programe does not give me the output file, it gives me juste the file: r_HF_and_locXC_em1d_ppa_gw0 , but my programe doesn't give me the o.-GoWo_PPA.qp file.
I have done the following steps:
Firstly, I converted with p2y
then I ran the programme with yambo -g n -p p
2) in r_HF_and_locXC_em1d_ppa_gw0 ,
Indirect Gaps [ev]: 2.261132 4.610378
[spin up]: 2.261279 4.610509
[spin dn]: 2.261132 4.610378
Direct Gaps [ev]: 2.261132 6.305942
[spin up]: 2.261279 6.305998
[spin dn]: 2.261132 6.305942
which of these values corresponds to the approximation GGA or GW ?
1) I'm a PHd student, I just used yambo code for GW with PWscf code but I have a problem: my programe does not give me the output file, it gives me juste the file: r_HF_and_locXC_em1d_ppa_gw0 , but my programe doesn't give me the o.-GoWo_PPA.qp file.
I have done the following steps:
Firstly, I converted with p2y
then I ran the programme with yambo -g n -p p
2) in r_HF_and_locXC_em1d_ppa_gw0 ,
Indirect Gaps [ev]: 2.261132 4.610378
[spin up]: 2.261279 4.610509
[spin dn]: 2.261132 4.610378
Direct Gaps [ev]: 2.261132 6.305942
[spin up]: 2.261279 6.305998
[spin dn]: 2.261132 6.305942
which of these values corresponds to the approximation GGA or GW ?
You do not have the required permissions to view the files attached to this post.
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW CORRECTION.
Dear Fatima,
first let me ask to fill your signature with your affiliation, this is a rule of the forum.
From your report I can see that your calculation did not finished. Did you receive any error message in the standard output?
have a look to the l_HF_.., or error messages produced by the queue system id you are running in a cluster.
The gap you found in the report, is the energy gap or your previous DFT calculation read from Pwscf, I presume GGA.
Next, I can see that you included just one empty state, in the calculations needed for GW (calculation of the screening and GW summation) you have a sum over state, so many empty state have to be included.
Best,
Daniele
first let me ask to fill your signature with your affiliation, this is a rule of the forum.
From your report I can see that your calculation did not finished. Did you receive any error message in the standard output?
have a look to the l_HF_.., or error messages produced by the queue system id you are running in a cluster.
The gap you found in the report, is the energy gap or your previous DFT calculation read from Pwscf, I presume GGA.
Next, I can see that you included just one empty state, in the calculations needed for GW (calculation of the screening and GW summation) you have a sum over state, so many empty state have to be included.
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/
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/
-
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
Re: GW CORRECTION.
I left the program 4 days but doesn't want to finish.
in scf and nscf i don't add the force_symmorphic=.true., I read in forum that I should add in the input, is it possible that this is the problem ?
in scf and nscf i don't add the force_symmorphic=.true., I read in forum that I should add in the input, is it possible that this is the problem ?
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW CORRECTION.
Dear Fatima,
is a good practice to include but I do not think this is the problem, as in this case the code should stop immediately. In order to understand what is happening, please post the r_HF_and_locXC_em1d_ppa_gw0 file as well as your input file.
Best,
Daniele
Code: Select all
force_symmorphic=.true
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/
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/
-
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
Re: GW CORRECTION.
Hello
my input file and output Thank you very much
my input file and output Thank you very much
You do not have the required permissions to view the files attached to this post.
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW CORRECTION.
Dear Fatima,
sorry for the mistype, in order ro understand what is going on, I was asking the standard output and not the report:
l_HF_and_locXC_em1d_ppa_gw0** instead of r_HF_and_locXC_em1d_ppa_gw0_05.txt.
Anyway, even if not related to the problem of not-ending calculation:
please note: you calculated only 12 states, ie only one conduction band, that surely is not enough to get converged results.
You are including only one Gvector: NGsBlkXp= 1 with is surely not enough
All this variables should be tested until convergence.
Best,
Daniele
sorry for the mistype, in order ro understand what is going on, I was asking the standard output and not the report:
l_HF_and_locXC_em1d_ppa_gw0** instead of r_HF_and_locXC_em1d_ppa_gw0_05.txt.
Anyway, even if not related to the problem of not-ending calculation:
please note: you calculated only 12 states, ie only one conduction band, that surely is not enough to get converged results.
You are including only one Gvector: NGsBlkXp= 1 with is surely not enough
All this variables should be tested until convergence.
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/
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/
-
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
Re: GW CORRECTION.
i.e should be changed these variables randomly ?
Thank you for all
Thank you for all
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW CORRECTION.
Dear Fatima,
Best,
Daniele
Well, not randomly. You should increase the values of the variables until the results does not change anymore (according to the precision you want achieve). Of course, the bigger the values, the heavier is the calculation in terms of time and memory. Anyway the problem that the run does not end, it is not related to that. In order to understand what is happening post the l_HF_and_locXC_em1d_ppa_gw0* file.i.e should be changed these variables randomly ?
Thank you for all
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/
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/
-
- Posts: 52
- Joined: Mon Oct 28, 2013 10:15 am
Re: GW CORRECTION.
There isn’t a file named l_HF_and_locXC_em1d_ppa_gw0, there is just r_HF_and_locXC_em1d_ppa_gw0
Anyway I will run the program with these changes,
Thank you very match for all
Anyway I will run the program with these changes,
Thank you very match for all
Fatima Ezzahra Ramadan
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
PhD student
LPHE-Simulation-Modeling,Université Mohammed 5 Agdal Rabat Morocco
f.ramadan88@gmail.com
- Daniele Varsano
- Posts: 3824
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: GW CORRECTION.
Dear Fatima,
that sounds very strange!! the l_HF_xx file should be somewhere. Anyway, run the code again and if it fails, post here all the information.
Good luck,
Daniele
that sounds very strange!! the l_HF_xx file should be somewhere. Anyway, run the code again and if it fails, post here all the information.
Good luck,
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/
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/