Search found 77 matches

by new_986
Sat Jun 25, 2011 4:42 pm
Forum: Ground state
Topic: Reciplocal space?
Replies: 2
Views: 1272

Re: Reciplocal space?

Thanks a lot
by new_986
Sun Jun 05, 2011 12:14 pm
Forum: Ground state
Topic: Perdew-Wang92 functional??
Replies: 2
Views: 1121

Re: Perdew-Wang92 functional??

Thanks dear
by new_986
Sat Jun 04, 2011 1:12 pm
Forum: Ground state
Topic: Reciplocal space?
Replies: 2
Views: 1272

Reciplocal space?

Hi everybody...
Why we use the reciprocal (k space) in our calculations and we don't use the real space?

Thanks
by new_986
Fri May 20, 2011 10:24 am
Forum: Ground state
Topic: Perdew-Wang92 functional??
Replies: 2
Views: 1121

Perdew-Wang92 functional??

Hi everybody...
could anyone tell me the form of the Perdew-Wang92 correlation functional please?
I don't know how look it in abinit
Thanks

Nawzad A.
by new_986
Wed May 11, 2011 5:45 pm
Forum: GW
Topic: GW using HGH psp??
Replies: 5
Views: 2871

Re: GW using HGH psp??

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.
by new_986
Tue Apr 05, 2011 10:56 am
Forum: GW
Topic: Preparing KSS and SCR files
Replies: 4
Views: 1681

Re: Preparing KSS and SCR files

Thank you.. sorry for late
by new_986
Tue Apr 05, 2011 10:54 am
Forum: GW
Topic: error in GW calculations fo indirect bang gap?
Replies: 0
Views: 1020

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...
by new_986
Sun Mar 27, 2011 12:50 pm
Forum: Input file
Topic: Band structure of the ZnS??
Replies: 0
Views: 1136

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 ...
by new_986
Wed Mar 16, 2011 10:43 am
Forum: Pseudopotentials and PAW datasets
Topic: HGH pseudopotential with GGA method??
Replies: 6
Views: 3705

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.
by new_986
Wed Mar 16, 2011 9:58 am
Forum: Pseudopotentials and PAW datasets
Topic: troullier martin pseudopotential??
Replies: 3
Views: 2907

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...
by new_986
Sat Mar 12, 2011 9:53 am
Forum: Pseudopotentials and PAW datasets
Topic: troullier martin pseudopotential??
Replies: 3
Views: 2907

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...
by new_986
Fri Mar 04, 2011 8:45 am
Forum: Pseudopotentials and PAW datasets
Topic: HGH pseudopotential with GGA method??
Replies: 6
Views: 3705

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
by new_986
Fri Mar 04, 2011 8:39 am
Forum: Pseudopotentials and PAW datasets
Topic: HGH pseudopotential with GGA method??
Replies: 6
Views: 3705

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...
by new_986
Thu Mar 03, 2011 10:02 am
Forum: Pseudopotentials and PAW datasets
Topic: HGH pseudopotential with GGA method??
Replies: 6
Views: 3705

HGH pseudopotential with GGA method??

Hi everyone...
is it allow to use HGH psudopotential with GGA Method??
thanks

Nawzad A.
by new_986
Sun Feb 27, 2011 9:47 am
Forum: Pseudopotentials and PAW datasets
Topic: Plane waves with Hartwigsen, Goedecker, Hutter psp??
Replies: 2
Views: 1687

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.
by new_986
Fri Feb 25, 2011 8:48 am
Forum: Pseudopotentials and PAW datasets
Topic: Plane waves with Hartwigsen, Goedecker, Hutter psp??
Replies: 2
Views: 1687

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.
by new_986
Fri Feb 25, 2011 8:39 am
Forum: Pseudopotentials and PAW datasets
Topic: [SOLVED] ref for Hartwigsen-Goedecker-Hutter pseudo??
Replies: 2
Views: 1852

Re: Hartwigsen-Goedecker-Hutter pseudopotential??

Alain_Jacques wrote:Do you mean this one ... http://prb.aps.org/abstract/PRB/v58/i7/p3641_1

Alain

yes it's the one what i want ,,, thank you
by new_986
Sat Feb 19, 2011 2:43 pm
Forum: Pseudopotentials and PAW datasets
Topic: [SOLVED] ref for Hartwigsen-Goedecker-Hutter pseudo??
Replies: 2
Views: 1852

[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......
by new_986
Sat Feb 12, 2011 9:20 am
Forum: GW
Topic: GW using HGH psp??
Replies: 5
Views: 2871

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...
by new_986
Thu Feb 10, 2011 2:22 pm
Forum: GW
Topic: GW using HGH psp??
Replies: 5
Views: 2871

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.
by new_986
Wed Feb 09, 2011 8:15 pm
Forum: Input file
Topic: Control pressure
Replies: 1
Views: 1030

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) ???
by new_986
Wed Feb 09, 2011 11:36 am
Forum: GW
Topic: Preparing KSS and SCR files
Replies: 4
Views: 1681

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.
by new_986
Mon Feb 07, 2011 11:34 am
Forum: GW
Topic: Preparing KSS and SCR files
Replies: 4
Views: 1681

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.
by new_986
Thu Jan 06, 2011 8:56 pm
Forum: GW
Topic: Calculation of band gap for ZnS( GW1 tutorial)
Replies: 1
Views: 1419

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 /...
by new_986
Fri Dec 17, 2010 12:23 pm
Forum: GW
Topic: problem ,gw1 tutorial... emergency
Replies: 9
Views: 2932

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