Search found 19 matches

by yaser
Sat May 29, 2010 5:55 pm
Forum: Response calculations
Topic: dielectric constant
Replies: 1
Views: 1756

dielectric constant

Dear All, I have run the lesson respons function 1,and the calculation was completed,but dielectric constant have not printed and i had the following warning:the dynamical matrix was incomplet:phonon frequencies may be wrong.. ................ computation of the response to homogeneous # electric fi...
by yaser
Sun May 16, 2010 5:05 pm
Forum: Input file
Topic: Input file for optic
Replies: 0
Views: 1015

Input file for optic

Hi Everyone, I am calculating the linear and non-linear optics. I use the input variables as : ........................................................................................ 0.01 ! Value of the *smearing factor*, in Hartree 0.010 1 ! frequency *step* and *maximum* frequency (Ha) 0.000 ! *S...
by yaser
Wed May 12, 2010 5:47 pm
Forum: Input file
Topic: [SOLVED] Structural Optimisation and BFGS
Replies: 3
Views: 2066

Re: [SOLVED] Structural Optimisation and BFGS

Hi Dear Matthieu,
I have faced with this error.
Give me more explaination about the solotion of it ,please.
Thank you.
Asadi.
by yaser
Sun May 09, 2010 8:09 am
Forum: GW
Topic: tgw1o_DS1_KSS
Replies: 1
Views: 1874

tgw1o_DS1_KSS

Hi, Dear Abiniters, I have faced an error : ----------------------------------------- Subroutine Unknown:0:ERROR Opening file: tgw1o_DS1_KSS as old-unformatted ------------------------------------------- Can anyone guide me how solve this problem ? My input file: ------------------------------------...
by yaser
Fri Apr 30, 2010 5:12 pm
Forum: GW
Topic: DOS with GW
Replies: 2
Views: 1942

Re: DOS with GW

Dear David,

Thanks for your reply.
Best regards,

Asadi.
by yaser
Thu Apr 29, 2010 10:52 am
Forum: GW
Topic: DOS with GW
Replies: 2
Views: 1942

DOS with GW

Hi,
Dear Abiniters,
How can I obtain density of state according to GW corrections?
Can anyone guide me how obtain it ?
Thank you.
Asadi.
by yaser
Sun Apr 25, 2010 7:59 am
Forum: GW
Topic: pseudo
Replies: 0
Views: 1092

pseudo

Hi,
Dear Abiniters,
I am searching for suitable pseudo potentials for Zn and Sn to use in GW calculations.
Can anyone guide me how obtain them ?
Thank you.
Asadi.
by yaser
Thu Apr 22, 2010 1:58 pm
Forum: GW
Topic: warnings
Replies: 3
Views: 1776

Re: warnings

Dear gmatteo ,

Thanks for your reply.
I have obtained 21Hartree for energy cut-off in optimization, how can I determine the rang of possible values for ecutwfn, ecutsigx and ecuteps in first and optimize runs?

Best regards.
Asadi
by yaser
Thu Apr 22, 2010 10:42 am
Forum: GW
Topic: warnings
Replies: 3
Views: 1776

Re: warnings

Dear gmatteo ,

Thanks for your reply.

Best regards,
Asadi.
by yaser
Thu Apr 15, 2010 3:30 pm
Forum: GW
Topic: pseudopotentials for Gw calculations
Replies: 5
Views: 2420

Re: pseudopotentials for Gw calculations

Dear Fabien ,

Thanks for your reply.

Best regards,
Asadi.
by yaser
Tue Apr 13, 2010 4:32 pm
Forum: GW
Topic: pseudopotentials for Gw calculations
Replies: 5
Views: 2420

Re: pseudopotentials for Gw calculations

Dear fabien,
Hi,thank you for your reply.
In the download part of abinit , i find the following semi-core pseudopotentials:LDA_HGH/49-In with pspcod=3 that couldn't run the program,LDA-FHI/49In and GGA_FHI/49In .
please guide me GGA_FHI/49In is Proper?
With good regards,
Asadi.
by yaser
Mon Apr 12, 2010 9:36 am
Forum: GW
Topic: pseudopotentials for Gw calculations
Replies: 5
Views: 2420

pseudopotentials for Gw calculations

Dear abinit users,
Hi, I am doing some calculations with Gw for In2O3. I am using the 49-In-4d-LDA-fhi.txt and o8-o-LDA-fhi.txt pseudo potential s for In and O respectively. I want to know, is it suitable these pseudo potential s for Gw calculations?
Best wishes,
Asadi
by yaser
Mon Apr 12, 2010 6:24 am
Forum: GW
Topic: warnings
Replies: 3
Views: 1776

warnings

Dear Abiniters, Because of very large unit cell, I have the following warning in log file. Do you think can I obtain the GW band gap? My Dear Abiniters I am waiting to your comments. ---------------------------------------------------------------------------------------------------------------------...
by yaser
Wed Apr 07, 2010 10:31 am
Forum: GW
Topic: bands in GW correction
Replies: 2
Views: 1717

Re: bands in GW correction

Dear David,

Thanks for your reply. That's helpful!

Best regards,
Asadi.
by yaser
Tue Apr 06, 2010 9:31 am
Forum: GW
Topic: bands in GW correction
Replies: 2
Views: 1717

bands in GW correction

Dear Abiniters,
In the first Tutorial on GW for Si ,
based on which rules the 4 and 5 bands ank kpt=(-0.1250 0.000 0.000 )have
been selected for determining the band gap ?
My Dear Abiniters ,please help me .
I am wating to your comments.
tank you
asadi.
by yaser
Thu Mar 11, 2010 6:47 pm
Forum: GW
Topic: error in gw
Replies: 6
Views: 4605

Re: error in gw

Dear gonze,Matthieu and Matteo,

Thanks for your reply. That's helpful!

Best regards,

Asadi.
by yaser
Thu Mar 11, 2010 4:01 pm
Forum: GW
Topic: error in gw
Replies: 6
Views: 4605

Re: error in gw

Dear mverstra, Hi,thank you for your reply. When i let istwfk*1 in input fille then i have the following error. ---------------------------------------------------------------------------------------------------------- chkinp: machine precision is 2.2204460492503131E-16 chkinp: Checking input parame...
by yaser
Thu Mar 11, 2010 7:35 am
Forum: GW
Topic: error in gw
Replies: 6
Views: 4605

Re: error in gw

Dear gonze, Hi, Thank you for your reply. the input file is: -------------------------------------------------------------------------------------------------------------------------- ndtset 3 # Definition of parameters for the calculation of the KSS file nbandkss1 -1 # Number of bands in KSS file (...
by yaser
Wed Mar 10, 2010 6:30 am
Forum: GW
Topic: error in gw
Replies: 6
Views: 4605

error in gw

Dear Abiniters, I want to calculate the band gap with GW approximation (first part of lesson one ) for a nonsymmorphic material whit space group 206 . The question is : when i get symmorphic=0 i will face with error in log file: ( Simple Lattice Grid symkpt : found identity, with number 1 inread : E...