O vector, then the lplot_drho plot should show
> charge depletion on the HOMO and charge accumulation on the LUMO
>
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
__
. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 29 October 2015 at 10:53, liyinc...@gmail.com <liyinc...@gmail.com>
wrote:
> Dear Xiaochuan,
>
> Thank you very much for your kind help!
>
> Yes. I could
be found in the file "dynmat.mold".
Hope this helps.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 29 October 2015 at 09:44, liyinc...@gmail.com <liyinc...@gmail.com>
wrote:
> Dear all,
Dear Kallamadi,
Please provide more information to help understanding the problem, such as
the input, output, job submit script, etc.
Regards,
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 8 September
try again. Please try dt=0.2 instead of 20. If it still does not work,
please let me know.
Best,
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
___
Pw_forum mailing list
lwa Winfred.
> D Phil Student, Computational Material Science Group,
> University of the Free State - QwaQwa,
> South Africa.
>
--
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
___
Dear Uri, the smoothness may only be due to the choice of broadening
function and the broadening parameters.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 10 March 2015 at 05:25, Uri Argaman <ar
Dear Mulwa Winfred,
I see that the code try to read the "control" namelist. May I ask you which
executable did you use to do the dos calculation. The correct one should be
DOS.x, but it seems to me that you are using pw.x or something similar.
===
Dr. Xiaochuan Ge
There is another easier solution but I have never tested. The default
startingwfc is "atomic + random", instead one could try to use "random".
=======
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
+ ), I believe this is possible in QE. Third, maybe you can add a little
magnetic filed to breakdown the degeneracy of spin up and down.
Hope this can solve your problem!
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
Dear Guido,
Thanks for the implementation, this is a very useful feature. I am also
wondering that, apart from the atomic and molecular orbitals, at this stage
is there any way to do the projection onto hybrid orbitals?
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional
or
potential stored in wfcv, you can add your own code afterwards to do the
analysis you wish to. Hope this helps.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 20 December 2014 at 11:43, Jing Wang <ffyu
;
>> >
>> >
>> > Thanks.
>> >
>> >
>> > Jing Wang
>> >
>> > Dept. of Physics
>> >
>> > Georgia Tech, GA, U.S.A
>> >
>> > ___
>> > Pw_forum mailing list
>> > Pw_forum@pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum@pwscf.org');>
>> > http://pwscf.org/mailman/listinfo/pw_forum
>>
>> --
>> Paolo Giannozzi, Dept. Chemistry,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>> ___
>> Pw_forum mailing list
>> Pw_forum@pwscf.org <javascript:_e(%7B%7D,'cvml','Pw_forum@pwscf.org');>
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
--
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
7496708E+00 -2.976954363E+00 -6.088327142E-01
> 1.452305376E+00
> 6.186557014E-01 1.426203806E+00 1.426203806E+00 6.186557014E-01
> -1.033031298E+00
> -2.976954363E+00 -3.792558359E+00 -2.995197487E+00 -2.094921250E+00
> -1.698073457
>
>
> Thanks.
>
&g
deviation(
I have used the same etot_conv_thr for both calculation). If you could also
suggest me any link or documentation where this issue is addressed, it
would be great! Thank you very much in advance.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven
Dear Kayahan,
May I ask you two questions?
1. Which unit did you use for the volum?
2. Did you pay attention that sometimes the value of rho has a sign in
front of it? If you are expecting any normalization rule, you should take
its absolute value.
===
Dr. Xiaochuan Ge (Giovanni
ny comment on this?
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 10 November 2014 15:11, Manu Hegde <mhe...@uwaterloo.ca> wrote:
> Hi Ge,
> Thanks for letting know about the mistake.
> Here is my inp
correctly.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 10 November 2014 08:41, Paolo Giannozzi <paolo.gianno...@uniud.it> wrote:
> "prefix" must be the same in the scf and in th
Dear Manu,
I am a little bit confused, did you have the error with pw.x, or with
band.x? Could you please provide a package including all of your input and
output, so I can try to see if I can reproduce the error.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
pbe-spn-kjpaw_psl.1.0.0.UPF
> O15.999O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS (alat)
> Sr000
> Ti0.50.50.5
> O0.50.50
> O0.500.5
> O00.50.5
> K_POINTS (automatic)
> 4 4 4 1 1 1
>
> Thanks in ad
/INPUT_PP.html
I think what you will be using is plot_num=7
On Friday, November 7, 2014, Muhammad Adnan <adnansaql...@gmail.com> wrote:
> thanks for response.
> i would like to calculate shape and energy of HOMO LUMO
>
> Adnan
> UFJF. Brazil
>
> On Fri, Nov 7, 2014 at 5:24
de me how can i do HOMO and LUMO analysis of my system?
> what keywords need to be specified in PP.x post processing.
> need proper guidance
>
> Adnan
> doctoral student
> UFJF, Brazil
>
--
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomate
n (19):
> reading inputph namelist
>
> Checking the documentation I see there is no option verbosity='high' for
> ph.x, and instead the equivalent is 'iverbosity=1'. I recommend that either
> the options are harmonized between the codes, or that the correct option be
> suggeste
Sorry I made a mistake, you do not set this variable by hand, you should
use kpoint 0 0 0 instead of using kpoint{gamma}
On Friday, November 7, 2014, xiaochuan Ge <ustc.scg...@gmail.com> wrote:
> You may want to try to set "gamma_only=.false." In your scf calculation.
>
&
lot the bands it was showing the same error.
> I have gone through the previous threads, I did what suggested by you guys.
> But still it is showing the error. Any suggestions?.
>
> Error in routine bands (1):
> gamma_only case not implemented
>
> Regards,
> Manu
>
--
out, and
modify the output format. For instance, if the original format is f13.8,
you just make it to be f20.15. Hope this will help.
Cheers,
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
-- next
is not always real.
My question is, in this case should I use gamma_only=.true. in wannier90's
input. Thank you in advance for your response.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
-- next part
correctly? Thanks.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
On 1 April 2014 12:53, Paolo Giannozzi wrote:
> Martyna-Tuckerman acts on the electrostatic (Hartree) potential only.
> I don't think there
as in the
case of LDA?
I appreciate your help very much.
===
Dr. Xiaochuan Ge (Giovanni)
Center for Functional Nanomaterials
Brookhaven national laboratory
===
-- next part --
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Dear all,
I wish this is the right place to ask this question.
Since, I don't know exactly when, but definitely this year, when one try to
do pw calculation with many cores, the code will stop and leave this error
message:
Error in routine
The trajectory of the coordinates of atoms is printed out in ${prefix}.pos
file. Before the structrue of this file is:\
step number and time of the snapshot 1
coordinates of all the atoms
step number and time of the snapshot 2
coordinates of all the atoms
..
That is, different snapshots are
Dear Hongsheng Zhao,
I am not sure about what you want to ask. But I guess if what you mean
by "internal degrees" is what you have specified, a system having or
not having the internal degrees does not depend on the shape of of the
cell. You may check the input description of pw.x, I think the
interactively.
> It asks the name of the first and second pseudopotential and the
> fraction of mixing.
> stefano
>
> Xiaochuan Ge wrote:
>> Pro Stefano,
>> Thank you very much, I understand the problem now. But is there any
>> manual
>> or example to tell me how t
Pro Stefano,
Thank you very much, I understand the problem now. But is there any manual
or example to tell me how to make the input file of virtual.x. Say thank
you again!
Ge Xiaochuan
> Dear Xiaochuan Ge,
>
>the problem is that the ld1 code works with a logarithmic radial mesh
Hello everyone, My name is Ge Xiaochuan, a student in SISSA. I have a
problem when I am using LD1.x to test the pseudo potential.
This is my input file:
title='Li',
zed=3,
rel=1,
rlderiv=2.50,
eminld=-4.0
emaxld=4.0
Hello everyone!
My name is Ge Xiaochuan, I have some puzzles in the energy items in the
output of PW.
the Fermi energy is-6.4869 ev
!total energy = -0.94493686 Ry
Harris-Foulkes estimate = -0.94493686 Ry
estimated scf accuracy< 5.8E-16
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