you should use "input_dft="vdw-df-ob86".
(see QE/Modules/funct.f90)
在2016-07-27 03:54:41,plgong写道：
> Hi all,
>
> I want to make calculations using optB86b-vdW functional. If I
> understand correctly, I just need to specify 'vdw-DF' in input_DFT and
> u
you should see how to calculate the workfunction where you can get the vacuum
level through potential distribution along some direction.
在2016-07-26 23:45:34，plgongplg...@theory.issp.ac.cn写道：
Dear users,
I would like to calculate the highest occupied state energy of a nano-structure
with respec
you can obtained band structure using hse method, but
first you must modify your K_points in your inputfile like
the method using vasp!
在2015-11-11 18:13:41，plgongplg...@theory.issp.ac.cn写道：
Hey,
I've tried searching the forum, and I haven't come across a way to calculate
the band gap in a ma
Hi, you should modify "DelataE" in your file with "DeltaE".
Good luck!
PL Gong
在2015-05-24 18:47:15，plgongplg...@theory.issp.ac.cn写道：
Dear all,
I am trying to run DOS calculations for ceria and I am getting this error
though I am using &dos as required. I am new to using QE and to DFT
calcual
Dear pwscf users,
As I know, when conductive bands or valance bands pass fermi level, we can
use DOS to obtain carriers.
But the situation changes with muti-bands pass fermi level.
Do anyone know how to calculate the carriers (holes and electrons) density
when many bands pass fermi level?
hi, you can try xcryden software.
Good luck!
在2015-05-11 05:15:52，plgongplg...@theory.issp.ac.cn写道：
What is the recommended program to use in order to visualize charge density
acquired from using pp.x?
___
Pw_forum mailing list
Pw_forum@pwscf.org
ht
Dear pwscf_users,
Can anyone know that how to Simultaneously use two konds of xc functional,
such as M06l and PBEsol.
Do I need to produce them by which software?
Truely
PL Gong
--
Addr: Institute of Solid State Physics, Chinese Acad
u want to use TB09 for ? and Why?
> It's very tricky to use it you know.
>
>
> On 04/09/2015 02:46 PM, plgong wrote:
>
> > Dear Éric Germaneau,
> > I used your input file (Si.pbe-rrkj.UPF) to do a test, but it reported
ely have to read more about what you are doing.
>
>
> On 04/08/2015 01:53 PM, plgong wrote:
>
> > Dear Éric Germaneau,
> > Thanks for you reply.
> >
> > My inputfile is,
> > &CONTROL
> > calculation = 's
;
> 抄送:
> 主题:Re: [Pw_forum] Tb09-MetaGGA convergence problem
>
> i'm not sure whether you are using the TB09, check the beginning of the
> outfile.
> As soon as I've time, I'll make the test myself.
> Can you share your input file ?
> I think you are using TP
-D__FFTW -D__MPI -D__PARA -D__SCALAPACK
$(MANUAL_DFLAGS
LD_LIBS = -L/home/plgong/software/QE512/libxc-2.2.2/lib -lxcf90 -lxc)
The above make QE linkig libxc sucessfully.
But, I have a question: I do not understand the tips
1. move to libxc, getting rid of all duplicated functionals, keeping only
Dear pwscf_user,
Recently, I used the tb09 (Meta-GGA) in the version of QE5.1.2, but it
aways did not converge.
The error is like,
'Error in routine cdiaghg (23):
eigenvectors failed to converge'
I have performed too much tests on Ecutoff, k_points, degauss, as well as
reduce mix
o libpw.a ../../Modules/libqemod.a ../../flib/ptools.a
../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a
/home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/lapack-3.2/lapack.a
/home/plgong/Soft/Package/ESPRESSO_TAR_GZ/espresso-5.1.2/BLAS/blas.a
../../flib/flib.a(functionals.o): In fun
Dear pw_users,
Can anyone know that how to use two kinds of Exchange-correlation
correction in scf calculation,
such as, "input_dft='optB88-vdW', input_dft='m06l'.
Please help me at a time most convenient to you.
P. L. Gong
--
Ad
邮件-
> 发件人:"Éric Germaneau"
> 发送时间:2015年4月3日 星期五
> 收件人:"PWSCF Forum"
> 抄送:
> 主题:Re: [Pw_forum] libxc with QE
>
> Libxc is a library which is called by QE.
> you don't need to touch the f90 files.
> just install Libxc, then build QE using the l
Dear Mulwa Winfred,
You can calculate the optical properties of a system using Yambo
(interfeced with quantum espresso),
,tddfpt of QE, or epsilon.x of QE.
Best wishes
P. L Gong
Addr: Institute of Solid State Physics, Chinese Academy of
Sciences, Hefei, Anhui 230031, China
> -原始
; As the message clearly says you need Libxc to be installed.
> If you had googled it you would have found the following link:
>
> > http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
> > Éric.
>
>
> On 04/02/2015 07:32 PM, plgong wrote:
>
> > Dear profe
Dear professor,
Recenetly, I found that tb09 (meta-GGA) can ue used in the version of QE
5.1.2, but when I run an
example, it reported that,
"Error in routine tb09 (1):
need libxc
%%
stopping ...
%%
Dear pw_user,
I have try to set "press = 100kbar" on bulk MoS2, and it sucess; I can
find the press in xx, yy and zz directions is the same. However, when I add
pressure on 2D MoS2, many errors or strange results happen. For example,
1. Error in routine ggen (41074):
too many g-vecto
Dear wang,
you can find the vibration modes in *.dyn files, and it shows the displacement
(complex number) at a certain frequency. Then you
can use dynmat.x commond to get *axsf to show its movement.
by plgong
HeFei, ISSP, CAS
在2014-12-18 00:13:53，plgongplg...@theory.issp.ac.cn写道：
Hi everyone
.
The link of this paper is "http://www.ncbi.nlm.nih.gov/pubmed/18154315";.
If you have free time, please reply soon.
Truely
PL Gong
> -原始邮件-
> 发件人: plgong
> 发送时间: 2014年10月27日 星期一
> 收件人: "PWSCF Forum"
> 抄送:
> 主题: Re: Re: [Pw_forum]
Dear professor,
Thanks for your quick reply. I will read papers you provided and
understand further development
of Raman based on theoretical calculation. Also, I hope new methods can be
added to solve the hard
simulation to this kind of important tools with the help of pwscf enthusiast.
B
Dear PWscf users,
As we know, the Raman spectra of the metal can not supported by QE.
However, the spectra of pure or doped graphene can be detected in experiments.
So, I do not understand the underlying reason why it is not immplemented by QE?
BTW, who can provide me with infomation on
Dear Barnali Bhattacharya,
I think you can fully relax (vc-relax) the structure without the field firstly
to get the optimized result.
Then, you can just relax adding the field. Lastly, it needs to test the
results before and after adding field
in your bands calculation.
Best wishes
P. L. G
I think the Ecut is small. Did you test the its convergence to total energy?
Otherwise, your large electric field maybe lead to the convergence harder. Try
large Ecut and small field, good luck!
在2014-10-21 18:11:15，plgongplg...@theory.issp.ac.cn写道：
Dear all,
I am wanting to get the Dos of si
hene
>
> Please see some slides and an example (graphite) here:
> http://www.fisica.uniud.it/~giannozz/Public/vdw.tar.gz
> P.
>
> On Fri, 2014-10-17 at 18:56 +0800, plgong wrote:
> > Dear pwscf user,
> >Recently, I calculated Bilayer graphene with vdw correction. In v
d vaccum (10-20 angstrom), but the problem was the
same.
The input file is,
&CONTROL
calculation = 'relax' ,
outdir ='./tmp' ,
restart_mode = 'from_scratch' ,
pseudo_d
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