Dear Matthieu
I'm using abinit-6.4.3 I make the following actions about the so:
so_typat 2
nspinor 2
I got the this Bug :
wfconv: BUG -
When nspinor2 is 2, nbd2 must be even, while
it is nbd2= 9
What is this mean please?
Nawzad A.
Search found 73 matches
- Wed May 11, 2011 5:45 pm
- Forum: Many-body perturbation theory
- Topic: GW using HGH psp??
- Replies: 5
- Views: 5147
- Tue Apr 05, 2011 10:56 am
- Forum: Many-body perturbation theory
- Topic: Preparing KSS and SCR files
- Replies: 4
- Views: 3647
Re: Preparing KSS and SCR files
Thank you.. sorry for late
- Tue Apr 05, 2011 10:54 am
- Forum: Many-body perturbation theory
- Topic: error in GW calculations fo indirect bang gap?
- Replies: 0
- Views: 2067
error in GW calculations fo indirect bang gap?
Hi All... Im Using GW approximation in abinit to calculate indirect band gap , you know guys there are four data sets: 1- Ground state calculations. 2-KSS file. 2-Screening file. 4- GW calculations. but I got this error: scfcge : ERROR - Potential-based CG line minimization not converged after 13 re...
- Sun Mar 27, 2011 12:50 pm
- Forum: Ground state
- Topic: Band structure of the ZnS??
- Replies: 0
- Views: 2225
Band structure of the ZnS??
Hi every one... Im doind calculations using LDA ixc=1 with Troullier-Martins pseudopotential , but when i do the run to get band gap for ZnS , the result is not accurate even with other LDA works . i did my best but i couldn't fix this.. could any one tell me why?? and this is input parameters what ...
- Wed Mar 16, 2011 10:43 am
- Forum: Link to other codes
- Topic: HGH pseudopotential with GGA method??
- Replies: 6
- Views: 6400
Re: HGH pseudopotential with GGA method??
mverstra wrote:need to be more precise...
I mean the link what you gave me contains pseudopotential file with pspcode equal to 10 but in abinit should be between 1 to 8
Nawzad A.
- Wed Mar 16, 2011 9:58 am
- Forum: Link to other codes
- Topic: troullier martin pseudopotential??
- Replies: 3
- Views: 5115
Re: troullier martin pseudopotential??
Many of the Troullier-Martin pseudopotentials have core radii whose sum is greater than the typical bond length. If the cores overlap, the results are generally bad. GTH pseudopotentials will avoid this problem, but the cutoff energy is much higher. PAW pseudopotentials offer accuracy and low cutof...
- Sat Mar 12, 2011 9:53 am
- Forum: Link to other codes
- Topic: troullier martin pseudopotential??
- Replies: 3
- Views: 5115
troullier martin pseudopotential??
Hi... Im doing LDA & GGA calculations using troullier martin pseudopotential for some of II-VI semiconductors (ZnS,ZnSe,...) but my results are not accurate comparing with other LDA & GGA results,, and when i use HGH psp my results are good for the same other input variables ,,, is troullier...
- Fri Mar 04, 2011 8:45 am
- Forum: Link to other codes
- Topic: HGH pseudopotential with GGA method??
- Replies: 6
- Views: 6400
Re: HGH pseudopotential with GGA method??
mverstra wrote:No no, it's much better than this - the whole GGA periodic table was generated by Matthias Krack:
http://cvs.berlios.de/cgi-bin/viewvc.cg ... er/abinit/
these pseudopotentials use the gth/hgh form, and most have an abinit-compatible version.
Matthieu
I already used these pseudo. but it doesn't work I don't know why?!!
Thank you very much
- Fri Mar 04, 2011 8:39 am
- Forum: Link to other codes
- Topic: HGH pseudopotential with GGA method??
- Replies: 6
- Views: 6400
Re: HGH pseudopotential with GGA method??
Hello, You have only a few elements for which HGH pseudopotentials are available for GGA on the abinit website (hydrogen, carbon and oxygen) and to be consistent, you should always use pseudopotentials made with the same exchange correlation i.e. do not use an HGH pseudo LDA with ixc 11 for example...
- Thu Mar 03, 2011 10:02 am
- Forum: Link to other codes
- Topic: HGH pseudopotential with GGA method??
- Replies: 6
- Views: 6400
HGH pseudopotential with GGA method??
Hi everyone...
is it allow to use HGH psudopotential with GGA Method??
thanks
Nawzad A.
is it allow to use HGH psudopotential with GGA Method??
thanks
Nawzad A.
- Sun Feb 27, 2011 9:47 am
- Forum: Link to other codes
- Topic: Plane waves with Hartwigsen, Goedecker, Hutter psp??
- Replies: 2
- Views: 3192
Re: Plane waves with Hartwigsen, Goedecker, Hutter psp??
mverstra wrote:PW are always the basis set in abinit. For PAW they are augmented by projectors in muffin tins.
You may _also_ use the gth/hgh potentials with the wavelet basis, though. The other psp do not work yet with wavelets.
Matthieu
Thank you very much
Nawzad. A.
- Fri Feb 25, 2011 8:48 am
- Forum: Link to other codes
- Topic: Plane waves with Hartwigsen, Goedecker, Hutter psp??
- Replies: 2
- Views: 3192
Plane waves with Hartwigsen, Goedecker, Hutter psp??
Hi...
could i use plane waves as basis sets with Hartwigsen, Goedecker, Hutter pseudopotential ????
kind regards
Nawzad A.
could i use plane waves as basis sets with Hartwigsen, Goedecker, Hutter pseudopotential ????
kind regards
Nawzad A.
- Fri Feb 25, 2011 8:39 am
- Forum: Link to other codes
- Topic: [SOLVED] ref for Hartwigsen-Goedecker-Hutter pseudo??
- Replies: 2
- Views: 3304
Re: Hartwigsen-Goedecker-Hutter pseudopotential??
yes it's the one what i want ,,, thank you
- Sat Feb 19, 2011 2:43 pm
- Forum: Link to other codes
- Topic: [SOLVED] ref for Hartwigsen-Goedecker-Hutter pseudo??
- Replies: 2
- Views: 3304
[SOLVED] ref for Hartwigsen-Goedecker-Hutter pseudo??
Hi...
How could i get the paper of Hartwigsen-Goedecker-Hutter pseudopotentals?? i had searched but i couldn't get it if any one has a link lead me to it i'll really appreciate that
kind regards......
How could i get the paper of Hartwigsen-Goedecker-Hutter pseudopotentals?? i had searched but i couldn't get it if any one has a link lead me to it i'll really appreciate that
kind regards......
- Sat Feb 12, 2011 9:20 am
- Forum: Many-body perturbation theory
- Topic: GW using HGH psp??
- Replies: 5
- Views: 5147
Re: GW using HGH psp??
Hi As far as I know, the HGH psp is for spin-polarized case (nsppol =2) but the GW implemented in Abinit can only deal with the non-spin polarized case (nsppol =1). (Please correct me if this has been changed in the recent version). That is probably why it doesn't work. Kind regards, Thanusit It do...
- Thu Feb 10, 2011 2:22 pm
- Forum: Many-body perturbation theory
- Topic: GW using HGH psp??
- Replies: 5
- Views: 5147
GW using HGH psp??
HI...
Why abinit doesn't work when i do GW calculations using HGH (Hartwigsen-Goedecker-Hutter) psp??
with regards
Nawzad A.
Why abinit doesn't work when i do GW calculations using HGH (Hartwigsen-Goedecker-Hutter) psp??
with regards
Nawzad A.
- Wed Feb 09, 2011 8:15 pm
- Forum: Ground state
- Topic: Control pressure
- Replies: 1
- Views: 2029
Control pressure
Hi everyone...
could anyone tell me if there is possible to control on pressur in abinit>(i.e. if there is an input variable control pressure) ???
could anyone tell me if there is possible to control on pressur in abinit>(i.e. if there is an input variable control pressure) ???
- Wed Feb 09, 2011 11:36 am
- Forum: Many-body perturbation theory
- Topic: Preparing KSS and SCR files
- Replies: 4
- Views: 3647
Re: Preparing KSS and SCR files
The KSS_file is exist and i had renamed it as it suppose be renamed
with reagards
Nawzad A.
with reagards
Nawzad A.
- Mon Feb 07, 2011 11:34 am
- Forum: Many-body perturbation theory
- Topic: Preparing KSS and SCR files
- Replies: 4
- Views: 3647
Preparing KSS and SCR files
Hi Im doing Tutorial1 of GW calculations, when I do the second section which is preparing KSS and SCR files i get this error: m_io_KSS.F90:952:ERROR: Opening file tgw1i_KSS as old someone answer me please for knowledge i had edited input file for ZnS i.e im doing calculations for ZnS thanks Nawzad A.
- Thu Jan 06, 2011 8:56 pm
- Forum: Many-body perturbation theory
- Topic: Calculation of band gap for ZnS( GW1 tutorial)
- Replies: 1
- Views: 2616
Calculation of band gap for ZnS( GW1 tutorial)
Hi everyone... Im doing GW calculations for ZnS , if you have studied GW1 tutorial definitely you know there are 4 datasets , the problem I got while im doing it is the abinit program stops when calculations begin to do 4th dataset and it appears this message: segmentation fault you have new email /...
- Fri Dec 17, 2010 12:23 pm
- Forum: Many-body perturbation theory
- Topic: problem ,gw1 tutorial... emergency
- Replies: 9
- Views: 7252
Re: problem ,gw1 tutorial... emergency
Hi...
This is my Files file:
tgw1_3.in
tgw1_3.out
tgw1i
tgw1o
tgw1
tgw1o_DS1_KSS
tgw1o_DS1_SCR
14si.pspnc
Nawzad
This is my Files file:
tgw1_3.in
tgw1_3.out
tgw1i
tgw1o
tgw1
tgw1o_DS1_KSS
tgw1o_DS1_SCR
14si.pspnc
Nawzad
- Tue Dec 07, 2010 2:24 pm
- Forum: Many-body perturbation theory
- Topic: problem ,gw1 tutorial... emergency
- Replies: 9
- Views: 7252
Re: problem ,gw1 tutorial... emergency
i had renamed (tgw1o_DS2_KSS) file to (tgw1o_DS1_KSS) and file (tgw1o_DS3_SCR) to (tgw1o_DS1_SCR) , i got these: in log file (iofn2 : Please give name of formatted atomic psp file iofn2 : for atom type 1 , psp file is tgw1_xo_DS1_KSS) in main running directotory (At line 154 of file iofn2.F90 (unit ...
- Sun Dec 05, 2010 4:49 pm
- Forum: Many-body perturbation theory
- Topic: problem ,gw1 tutorial... emergency
- Replies: 9
- Views: 7252
problem ,gw1 tutorial... emergency
Hi Im using abinit and as duly I started with tutorials but there is a phrase in section 2 of 1st GW tutorial i can't get it what it does mean. the phrase is :After running step you will need the KSS and SCR files produced in this run for the next runs (up to 6.8). Move tgw1_xo_DS2_KSS to tgw1_xo_DS...