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About BS calculation

https://www.yambo-code.eu/forum/viewtopic.php?t=180

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Re: About BS calculation

Posted: Fri May 21, 2010 10:17 am
by sdwang
andrea marini wrote:
sdwang wrote: __ __ ____ ___ ___ ____ ___
| | |/ | | | \ / \
| | | o | _ _ | o ) |
| ~ | | \_/ | | O |
|___, | _ | | | O | |
| | | | | | | |
|____/|__|__|___|___|_____|\___/

<---> [01] Job Setup
<---> [02] Input variables setup
<---> [02.01] Unit cells
<---> [02.02] Symmetries
<---> [02.03] RL shells
<---> Shells finder |####################| [100%] --(E) --(X)
<---> [02.04] K-grid lattice
<---> [02.05] Energies [ev] & Occupations
<---> [03] Transferred momenta grid
<---> [RL indx] X grid is not uniform. Gamma point only.
<---> [04] Game Over & Game summary
You have some problem with the grid. Yambo cannot map it in a uniform grid. Did you remove the non symmorphic symmetries? When Yambo switeches to the Gamma-point only mode several runlevels (like BSE and Static dielectric matrix) are switched off. This is way you are always dropped to the same run.
How can I use "symmorphic symmetries" ,does it should set in pwscf scf input or another?
Thanks!
SDWang

Re: About BS calculation

Posted: Fri May 21, 2010 10:25 am
by andrea marini
sdwang wrote: How can I use "symmorphic symmetries" ,does it should set in pwscf scf input or another?
Thanks!
SDWang
Have alook at this post

Re: About BS calculation

Posted: Fri May 21, 2010 11:08 am
by sdwang
andrea marini wrote:
sdwang wrote: How can I use "symmorphic symmetries" ,does it should set in pwscf scf input or another?
Thanks!
SDWang
Have alook at this post
I use the pwscf v3.2.3, it do not have "symmorphic symmetries", how can I fix it?

Re: About BS calculation

Posted: Fri May 21, 2010 11:18 am
by andrea marini
sdwang wrote:
andrea marini wrote:
sdwang wrote: How can I use "symmorphic symmetries" ,does it should set in pwscf scf input or another?
Thanks!
SDWang
Have alook at this post
I use the pwscf v3.2.3, it do not have "symmorphic symmetries", how can I fix it?
By installing the latest pwscf version ?

Re: About BS calculation

Posted: Fri May 21, 2010 11:25 am
by sdwang
Have alook at this post[/quote]
I use the pwscf v3.2.3, it do not have "symmorphic symmetries", how can I fix it?[/quote]

By installing the latest pwscf version ?[/quote]
The iotk of yambo only support 3.2X...4.0.xx but they all do not include "symmorphic symmetries"? Is the yambo support pwscf v.4.1.xx???????

In my nscf I set "nosym = .false." and my system is bulk Si. I believe somebody must calculate the bulk si with pwscf v3.2.3, why MY input is wrong????
SCF input :

&CONTROL
title="2"
calculation='scf',
restart_mode = 'from_scratch',
tprnfor=.t.,
PSEUDO_DIR='/home/sdwang/espresso-4.1.2/pseudo/',
prefix='2',
outdir = '/home/sdwang/1'
/
&SYSTEM
ibrav = 1,
celldm(1) = 10.2,
nat = 2,
ntyp = 1,
ecutwfc = 20.0 ,
/
&ELECTRONS
diago_thr_init = 1.0e-6
diago_full_acc = .true.

/
ATOMIC_SPECIES
Si 28.08550000 Si.vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 1 1 1


NSCF input:
&CONTROL
title="2"
calculation='bands',
restart_mode = 'from_scratch',
PSEUDO_DIR='/home/sdwang/espresso-4.1.2/pseudo/',
prefix='2',
outdir = '/home/sdwang/1'
wf_collect= .true.
/
&SYSTEM
ibrav = 1,
celldm(1) = 10.2,
nat = 2,
ntyp = 1,
ecutwfc = 20.0 ,
nosym = .false.
nbnd = 200,
/
&ELECTRONS
diago_thr_init = 1.0e-6
diago_full_acc = .true.

/
ATOMIC_SPECIES
Si 28.08550000 Si.vbc.UPF
ATOMIC_POSITIONS crystal
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 1 1 1

Re: About BS calculation

Posted: Fri May 21, 2010 11:35 am
by Daniele Varsano
Yes it does support pwscf 4.1.

Next,
I'm not sure your primitive cell is built correctly.
Check it carefully. What about ibrav=2 ???



Daniele

Re: About BS calculation

Posted: Fri May 21, 2010 11:51 am
by andrea marini
Dear sdwang, take your time to read the posts, the documentation and to try to understand what we mean. Let me summarize for you some facts that, belive me, are definitively true and can easily solve ALL your problems
  • Yambo supports the iotk of the latest PW versions (this has been discussed already on this forum)
  • As explained in this post the variable to be set .true. is "force_symmorphic" (in the &control section of the pw input file)
Moreover, take your time to run the tutorials provided with Yambo. At the very beginning of your post you were trying to run a BS calculation with

Code: Select all

% BSEBands
1 | 200 | # [BSK] Bands range
%
and

Code: Select all

% BndsRnXs
1 | 200 | # [Xs] Polarization function bands
%
These values are not reasonable as they are too large. Please use the tutorials to get used to the code before trying your own independent tests.

Re: About BS calculation

Posted: Fri May 21, 2010 12:34 pm
by sdwang
[quote="andrea marini"]Dear sdwang, take your time to read the posts, the documentation and to try to understand what we mean. Let me summarize for you some facts that, belive me, are definitively true and can easily solve ALL your problems
  • Yambo supports the iotk of the latest PW versions (this has been discussed already on this forum)
  • As explained in this post the variable to be set .true. is "force_symmorphic" (in the &control section of the pw input file)
Moreover, take your time to run the tutorials provided with Yambo. At the very beginning of your post you were trying to run a BS calculation with

Code: Select all

% BSEBands
1 | 200 | # [BSK] Bands range
%
Thank you for your reply.
I install pwscf v4.1.2 and set force_symmorphic=.true. in scf and nscf (does the nosym = .false. need yet?) ,and I recompile uambo.When I type>p2y -N in .save dir, it appears:

[sdwang@n32 2.save]$ /home/sdwang/yambo-3.2.1/bin/p2y -N

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

<---> [01] P(W) 2 Y(ambo) Ver. 3.2
<---> DBs path set to .
<---> Index file set to data-file.xml
<---> Header/K-points/Energies...

[ERROR] STOP signal received while in :[01] P(W) 2 Y(ambo) Ver. 3.2
[ERROR]Error in qexml_read_ions IOTK error ierr: 1

It is still "P(W) 2 Y(ambo) Ver. 3.2" my configur for yambo is :$ ./configure --with-iotk=/home/sdwang/espresso-4.1.2/iotk/ --with-p2y=4.1 --with-mpi=/usr/local/mpich/lib/libmpichf90.a --with-netcdf=no

Where is the problem?

Thanks!

Re: About BS calculation

Posted: Fri May 21, 2010 12:40 pm
by andrea marini
sdwang wrote: It is still "P(W) 2 Y(ambo) Ver. 3.2" my configur for yambo is :$ ./configure --with-iotk=/home/sdwang/espresso-4.1.2/iotk/ --with-p2y=4.1 --with-mpi=/usr/local/mpich/lib/libmpichf90.a --with-netcdf=no

Where is the problem?
What are the possible options of --with-p2y ? I suggest you to use

Code: Select all

./comfigure --help

Re: About BS calculation

Posted: Fri May 21, 2010 12:46 pm
by sdwang
andrea marini wrote:
sdwang wrote: It is still "P(W) 2 Y(ambo) Ver. 3.2" my configur for yambo is :$ ./configure --with-iotk=/home/sdwang/espresso-4.1.2/iotk/ --with-p2y=4.1 --with-mpi=/usr/local/mpich/lib/libmpichf90.a --with-netcdf=no

Where is the problem?
What are the possible options of --with-p2y ? I suggest you to use

Code: Select all

./comfigure --help
--with-p2y=<mode> Interface mode in PW 2 YAMBO : <export> <3.1> <3.1.1> <3.2> <4.0> Does this mean yambo support pwscf iotk 4.1??? It is only <4.0>
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