Dear Q-E users and developers
Can any one explain me how can I do DOS calculations with HSE
functional? According to QE notes, it is not possible to do nscf with
hybrid functional. How can then do DOS calculations with hybrid
functionals? any help will be highly appreciated.
Adnan
Bilkent Uni
Because you have set nstep = 1. set it to some high value, like 500. The
code would stop when it reaches required accuracy.
On 10/07/2016 08:25 AM, quantum wrote:
> Dear QE Friends:
>
> I am trying to optimize a crystal by allowing the atomic positions of
> hydrogens to relax. All other atoms o
Adnan Saqlain"
*Para: *"pw forum"
*Enviados: *Sábado, 17 de Septiembre 2016 13:25:12
*Asunto: *[Pw_forum] calculation of absorption spectrum
Dear users
I have a system consisting of 94 atoms (periodic with cell lengths of
16.5, 8.5 and 8.7). I want to calculate its absorption spectrum.
Dear users
I have a system consisting of 94 atoms (periodic with cell lengths of
16.5, 8.5 and 8.7). I want to calculate its absorption spectrum. Can
anyone guide me which technique would be easy to run. Actually, we have
16 core machine and we can run a job for a maximum of 15 days only.
Base
Dear Andrea
This kind of file contains three columns for dielectric constant (along
x, y and z axis), so should I take average of these three and then plot
it vs frequency?
On 09/16/2016 06:09 PM, Andrea Ferretti wrote:
> Dear Adnan,
>
> after a successful epsilon.x run a number of files are d
Dear users
I want opinion from experts in the area.
I have a system consisting of 94 atoms (periodic with cell lengths of
16.5, 8.5 and 8.7). I want to calculate its absorption spectrum. Can
anyone guide me which technique would be easy to run. Actually, we have
16 core machine and we can run
Dear espresso users
May I like to ask you guys that how can I plot the imaginary part of
dielectric function, obtained after running epsilon.x?
waiting for response.
Thank you
Adnan
Bilkent U. Ankara
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ht
have recently joined dft calculations, so
have a little idea about these things. extremely sorry for this.
Cheers
Msaqlain
On 08/05/2016 06:14 AM, 毛飞 wrote:
Hello, Msaqlain
> -原始邮件-
> 发件人: saqlain
> 发送时间: 2016年8月5日 星期五
> 收件人: pw_forum@pwscf.org
> 抄送:
> 主题: [Pw_foru
Dear QE users
I would like to use QE for calculating band gap with hybrid
pseusopotentials approach.
after going from the discussions available at different sites, I have
done the calculation in this way: vc-relax the system, did scf and then
nscf followed by band structure calculation. My que
;
> On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote:
>
> Dear Users
> I am trying to do calculation with B3LYP functional. But the calculation
> fails with the following message. Can anyone guide me what is the problem
I have no idea what is the meaning of this line
On Aug 1, 2016 8:48 PM, "stefano de gironcoli" wrote:
> in your opinion what does the following message means ?
>
> Variable cell and EXX not tested!
>
> stefano
>
> On 01/08/2016 19:43, Muhammad Adnan Saqlain wrot
&CONTROL
title = 'MaPbI' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/saqlain/tempo' ,
wfcdir = '/home/saqlain
&CONTROL
title = 'MaPbI' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/home/saqlain/tempo' ,
wfcdir = '/home/saqlain
get this error
message. The pw.input and pw.out file attached.
I shall be grateful if anyone can help me to solve this issue.
--
Best Regards
Muhammad Adnan Saqlain
pw.out
Description: Binary data
pw.inp
Description: Binary data
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get this error
message. The pw.input and pw.out file attached.
I shall be grateful if anyone can help me to solve this issue.
--
Best Regards
Muhammad Adnan Saqlain
PhD. UFJF. Brazil
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x27;CsPbI' ,
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir = '/work/saqlain' ,
wfcdir = '/work/saqlain' ,
pseudo_dir = '/home/ibm/proj/
:
> dear Muhammad Adnan Saqlain,
>
>gamma extrapolation is a way to deal with the ill defined value of the
> exchange integral between wfcs at k and k+q in the limit of q->0.
>if you use a truncated coulomb interaction that limit is not ill
> defined.
&g
system, may I try q-grid like 1*2*3 or it has to be
symmetric one?
5. Can you suggest more about hybrid calculations?
On Fri, Jul 22, 2016 at 10:09 PM, Josue Itsman Clavijo Penagos <
jiclavi...@unal.edu.co> wrote:
> Dear, Muhammad Adnan Saqlain, remember the user document
itle = 'ANATASE' ,*
* calculation = 'vc-relax' ,*
*restart_mode = 'from_scratch' ,*
* outdir = '/users/saqlain' ,*
* wfcdir = '/users/saqlain' ,*
* pseudo_dir
itle = 'ANATASE' ,*
* calculation = 'vc-relax' ,*
*restart_mode = 'from_scratch' ,*
* outdir = '/users/saqlain' ,*
* wfcdir = '/users/saqlain' ,*
* pseudo_dir
using is 5.0.2.*
* he input file is *
*&CONTROL*
* title = 'abc' ,*
* calculation = 'relax' ,*
*restart_mode = 'from_scratch' ,*
* outdir = '/users/saqlain' ,*
*
Thank you
On Jun 17, 2016 8:05 PM, "Paolo Giannozzi" wrote:
> The hybrid one is PBE0; all others are variants of PBE
>
> Paolo
>
> On Fri, Jun 17, 2016 at 4:31 PM, Muhammad Adnan Saqlain
> wrote:
> > Hello everyone
> > Can anyone explain whats is d
Hello everyone
Can anyone explain whats is difference between PBEsol, PBE and revPBE
pseudos? Is PBEsol hybrid one?
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Muhammad Adnan Saqlain
QAU Islamabad
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f the band.x and plot the bands.
>
>
> 2016-06-13 20:45 GMT-03:00 Dae Kwang Jun :
>
>> Dear Muhammad Adnan Saqlain,
>>
>> You can use the program plotband.x. Running this program in a single core
>> will give you a plot in ps and xmgrace. The command
Dear Dae Kwang Jun
Thank you for your kindness.
On Tue, Jun 14, 2016 at 4:45 AM, Dae Kwang Jun wrote:
> Dear Muhammad Adnan Saqlain,
>
> You can use the program plotband.x. Running this program in a single core
> will give you a plot in ps and xmgrace. The command should be some
Hello everyone
can anyone guide on to extract band structure from the file produced after
running the bands.x? Is there any software which can extract bands and make
figure from this file?
--
Best Regards
Adnan
Q.A.U Islamabad
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Dear all
Could anyone please tell me if there is a good quantum chimstry book by an
Indian author? I would specially acknowledge any help from Indian fellows.
Regards
Adnan
QAU Islamabad
Pakistan
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Dear all
Can any one guide me on how to do DFT-D (vander Wall correction)
calculations? What else i need to for these sort of calculations and which
pseudos must be used?
--
Best Regards
Muhammad Adnan Saqlain
QAU Islamabad
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