The reason of negative frequencies are :
1. Look you pseudopotential perhaps use another and see.
2. Your structure is not well optimized.
and many...
wishes
sanjeev
On Sun, Dec 13, 2015 at 8:02 PM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:
> Dear Sir/Madam
>
>
>
> I am a
what is "problem"?
thanks
sanjeev
On Wed, Jul 8, 2015 at 11:18 AM, Surykant Mishra
wrote:
> Sir,
> I am a phd scholar from India, Sir i am getting problem while installing
> "Quantum Espresso" so kindly help me for installation of the same..
>
> Thank You
>
>
hello, monolayer is 2D structure hence it need 4*4*1.
On Wed, Jul 1, 2015 at 3:56 PM, ashkan shekaari wrote:
> Dear users
> Does the 4*4*4 q mesh result in values different from 4*4*1 for a
> monolayer?
> Which is true or more exact?
>
> Kind regards
> Ashkan Shekaari
>
Hi, SP
perhaps positions of atom is not correct and they repeat in second layers,
but again with Giovanni reply, share your input so user look and comment
correctly.
SKG
On Tue, Jun 16, 2015 at 8:16 PM, Surender Pratap <
suren1986dhala...@gmail.com> wrote:
> Thanks a lot sir,i have taken width
Dear Bipul.
One way is that first you perform without U calculation and later you do
with U and take difference. So, might be you will information what you want.
I am not sure I am right, but try..
thanks and regards
sanjeev
On Tue, Dec 23, 2014 at 9:11 PM, Bipul Rakshit
Hi,
you may perform the charge calculation and look insight.
thanks
sanjeev
On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya <
barnalidgbh...@gmail.com> wrote:
> Dear QE user,
>
> I am doing some calculation with sodium absorbed graphene. I want to see
> whether the Na-C bond is more
Hi
The file graphene.scf20.out is not showing any error message.
On Mon, Jul 14, 2014 at 5:01 AM, siddheshwar chopra
wrote:
> Dear Users,
> I ran the pw.x successfully using 4 processors. But again when I am
> running the same i/p file, I am getting this error:
>
>
>
Hello
Only looking figure, we can not say. plz post your input and output.
bests
sanjeev
On Fri, Jul 4, 2014 at 6:20 PM, Masoud Avi wrote:
> Hi, dear all
> I did run the phonon, and there is the problem in result. the part of
> optic is unusual. Image've attached it.
> please help me
>
>
yes, it is bulk modulus.
On Sat, May 31, 2014 at 8:33 PM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:
> Dear Paolo Giannozz Sir,
>
> Thank you very much for your replay.
>
> I gone thorough the the ev.f90 file.
>
> My system is cubic. I created the input file according to the
plz write a small code and can calculate the things.
and look theory: http://en.wikipedia.org/wiki/Equation_of_state
bests
sanjeev
On Thu, May 29, 2014 at 12:11 AM, Peram sreenivasa reddy <
peramsreenivas at gmail.com> wrote:
> Dear PWSCF Forum,
>
>I want to calculate the equation of state
Hi
Can u provide your SCF input file?
Bests
sanjeev
On Fri, Apr 25, 2014 at 7:04 AM, Kondaiah Samudrala wrote:
> Dear all,
>
> Can anyone perform Phonon dispersions with LO-TO splitting for body
> centerd tetragonal structure with Quantum espresso??.
>
> I am sure and did LO-TO spllitting
Hi
can u follow this link:
http://users.ictp.it/~pub_off/lectures/lns024/10-giannozzi/10-giannozzi.pdf
bests
sanjeev
On Wed, Apr 16, 2014 at 3:46 AM, Uri Argaman wrote:
> Dear QE users
> I'm doing a phonon calculation with 4 q-points in each direction in
> hexagonal lattice. As a result, the
good.
can you take one more test to change the pseudo and see. May be I am wrong
but see.
On Sun, Apr 13, 2014 at 11:02 PM, ankit jain wrote:
> I have tried acoustic sum rule and it does not change negative
> frequencies.
> I have rerun calculations with several different parameters and
what is kind of pseudopotential?
How much k-point?
wishes
sanjeev
On Sun, Apr 13, 2014 at 9:25 AM, Ankit wrote:
> Hello QE developers and users,
>
> I am trying to calculate phonon dispersion using ph.x and matdyn.x
> routines of QE and I am stuck woth negative frequencies for a while now.
>
as suggested by other.
try to consider metallic nature and use different value of degauss and see
plot of total energy.
hopefully, it will work!
enjoy
sanjeev
On Thu, Mar 6, 2014 at 12:27 PM, Bramha Pandey wrote:
> Hi Mitul,
> As Prof. Paolo has pointed out that this system shows nature of
Hi
For bulk modulus, energy Vs lattice const., is always welcome.
Otherway, there are lot of discussions on PWSCF forum, as one of by Prof.
Eduardo Menendez.
http://exciting.wdfiles.com/local--files/lithium-energy-vs-strain-calculations/elastic-paper.pdf
and http://exciting-code.org/elastic
Dear Muthu
Plz follow the following link:
http://qe-forge.org/pipermail/pw_forum/2009-April/087059.html
there is plenty ways to create supercell.
bests
sanjeev
On Tue, Jan 21, 2014 at 5:27 PM, Muthu V wrote:
> Dear QE users
>
> i want to create supercell of Si and iO2 from their unitcell. i
in addition, you can use many graphical packages or better way use xcrysden
and define the unit cell and then play around it. Further, I would like to
say read first solid state physics book for it.
bests
sanjeev
On Mon, Nov 18, 2013 at 5:12 PM, Yue-Wen Fang wrote:
> You can try to use pwgui
can you post the error?
bests
sanjeev
On Sun, Nov 10, 2013 at 11:43 AM, ehsan targholi wrote:
>
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Hi
Use Xcrysden to generate the q-points.
thanks
sanjeev
On Thu, Oct 3, 2013 at 8:46 AM, Chukwuemeka Okoye wrote:
> Dear Users,
>
> I need your assistance to enable me generate the q-points along the path
> for say, a bcc structure,
> for use in calculating the phonon frequencies i.e in
It is common problem, please try to look FAQ from the website.
Further, one possible help to use alpha_mix and nmix_ph, may solve your
problem.
Bests
S
On Thu, May 30, 2013 at 6:45 PM, wrote:
> Dear all,
> I am doing phonon calculation.
> and it ends with error "No convergence has been
Dear Peram,
I am suspecting some imaginary frequencies in .fc file may lead to NaN.
Another issue may be not complied correctly. Did you tried the reproduce
the result another machine? did you got same error?
Looking to see your mail, it indicate something missing:
mv: cannot stat
Dear Vijaya,
On Tue, May 28, 2013 at 7:51 AM, vijaya subramanian wrote:
> Hi
> For a slab calculation I use ibrav=0 and set up my unit cell
> such that the last row and column of atoms is omitted.
> When using xcrysden I see no overlapping atoms and
> am able to get extended cells with the
Dear Wang
In my guess, the converging mostly depends on choosing pseudopotential, so
may be it is the problem, that you are not getting converge Raman activity.
Otherhand, can you check your structure as well as, but i am not sure.
Best
Sanjeev
On Wed, May 29, 2013 at 5:22 AM, xirainbow
It is better to read first PWSCF documents as well as see the tutorials
like:
http://www.quantum-espresso.org/?page_id=42, and follow the activity like
http://cdsagenda5.ictp.trieste.it/html_trees_links/1590597488/
Bests
Sanjeev
On Sun, Mar 10, 2013 at 7:58 AM, Shiva Mokhavat wrote:
> dear all
Dear PWSCF users
I am interested to calculated the Electron Energy Loss Near-Edge Fine
spectra. I would like to know weather PWSCF can calculate?
suggest.
Best Regards
Sanjeev
--
Dept. of Physics
Michigan Technological University
1400 Townsend Drive
Houghton
MI 49931, USA
--
Please do not mail again -again.
1. with PWSCF package, find utility QHA, read and install.
see this post:
http://www.democritos.it/pipermail/pw_forum/2011-October/022205.html.
I also suggest, please read this good article also,
http://arxiv.org/abs/1112.4977v1
Further, read solid state Physics,
you have to give small smearing.
best
SKG
On Thu, Nov 29, 2012 at 9:54 AM, C wrote:
> hm... there is no 'Fermi' in scf.out file
>
> and therefore grep Fermi scf.out (of course I use here the file name used
> in my calculations)
> does not give me anything
>
> maybe I need to add some
Yes, no further change is required.
best
skg
On Sun, Sep 16, 2012 at 8:15 AM, Sohail Ahmad wrote:
>
> Dear QE Users
>
> I am trying to find DOS for MoS using version 5.0.1
>
> I have already done this using version 4.2.1 around one month back
>
> The only difference i noticed that i have to
Dear PWSCF user
Greetings
*For Phonon calculation:*
After successfully running q2r.in. But matdyn.in running
amass(1)=65.409,
amass(2)=15.9994,
asr='crystal',
flfrc='zno.fc',
flfrq='zno.freq'
/
...
.
I am getting this error like this
Dear PWSCF users.
I would like to know the present status of use LDA+U in phonon calculation.
Further, the problem in rare-earth materials due to f-electron need
justification, how we overcome this issue in phonon calculations?
Please suggest me.
Best Regards
Sanjeev
--
*Dr. Sanjeev Kumar
Dear Ali,
It is bad habit. This is forum, where you can put input file, so expert can
find the mistake. Another, thing it is good if you provide
your affiliation, so we can know whom i am talking.
My best suggestion, read tutorial and do examples. Really very helpful.
Thanks
Sanjeev
On Wed,
see the examples of espresso. there u can find the answer of your question.
wishes
SKG
On Tue, Nov 1, 2011 at 9:56 AM, bhabya sahoo wrote:
> can u explain me the procedure for calculating ramman spectra in esp[resso
>
> i am a new user
>
>
>
>
>
>
> b d sahoo
> mumbai barc
>
>
> On Tue, Nov 1,
Dear ?ric Germaneau
Please follow the recent link of "problem in vc-relax", there is something
same problem (If i understood correctly), Prof. Paolo Giannozzi suggested
that, this is Gfortran problem.
Thanks
Sanjeev
2011/10/7 ?ric Germaneau
> Dear all,
>
> Can someone tell me the meaning
Dear Sahoo
Plz visit the forum, recent some posts are useful.
http://www.democritos.it/pipermail/pw_forum/2011-July/021372.html
many more suggestion from Prof. Eyvaz Isaev.
wishes
sanjeev
On Tue, Aug 16, 2011 at 1:38 PM, bhabya sahoo wrote:
> compilation problem in QHA code error looks below
i do not understand, why u asked same question, while your answer was given
in old post.
Please see and dont make separate.
Best
Sanjeev
On Tue, Jul 5, 2011 at 11:17 AM, bamidele ibrahim wrote:
> Dear All,
> I want to know if the pwscf code can compute the elastic constant. If
> this is
Please first provide your affiliation.
The answer for your question is QHA, which is implemented in espresso.
Read the manual, and see old post, which is very useful.
Regrads
Sanjeev
On Tue, Jul 5, 2011 at 7:42 AM, lucking-pine wrote:
> I want to calculate the phonon partial density.But the
Hello Adetunji Bamidele Ibrahim,
for second question, this is very easy.
First of all you need to calculate total energy for different volume or
lattice constant in one phase (if you are looking phase transition from one
structure to another one), also corresponding pressure then use enthalpy
Dear PWSCF user,
Greeting
I would like to know weather PWSCF can calculate low energy phonon modes
(call it acoustic phonons) for semiconductor nanostructure system like
Silicon (size nearly 5 nm). If we see Raman spectra then some of low
frequency mode in the range of 5- 50 cm-1. These modes are
Dear Sahoo,
Without knowing your input file, how one can judge. Please provide your
input file.
Further, not fully optimization may be one reason.
Best
SKG
Dept. of Phys.
Bhavnagar University
Gujarat
On Sat, May 28, 2011 at 5:38 PM, bhabya sahoo wrote:
> sir
> i used to calculate the phonon
and translate them by
> yourself from the abinig to the qe format? I am sure it won't take more that
> a few hours of work ...I can assure you that understanding what a code is
> doing for you is a rewarding experience ...
>
> SB
>
> On May 27, 2011, at 9:11 AM, Sanjeev Gupta wr
ree tool converting input file from ab-init to
> PWscf format? You can download it from qe-forge.
> http://qe-forge.org/frs/?group_id=10
> I've never used it, but you can give it a try to see if you get the same
> PWscf input.
>
> HTH
>
> GS
>
>
> Il giorno 27/mag/20
#
1,1 Top
On Fri, May 27, 2011 at 1:16 AM, Stefano de Gironcoli wrote:
> I think the two structures are not the same, or some of the parameters
> have non equivalent
> values.
> stefano
>
>
> On 05/26/2011 08:50 PM, Sanjeev Gupt
se Suggest More.
>
>
> On 05/26/2011 04:13 PM, Sanjeev Gupta wrote:
>
> Dear Maxim
>
> Thank for kind reply.
>
> My unit cell is as same in ABINIT as in pwscf in Bohr unit. In addition I
> am using the spacegroup 166 (R3(bar)M) space group with conventional unit
>
Dear Maxim
Thank for kind reply.
My unit cell is as same in ABINIT as in pwscf in Bohr unit. In addition I
am using the spacegroup 166 (R3(bar)M) space group with conventional unit
cell rather than primitive unit cell the lattice parameter is taken as below
1. for abinit
a=5.359168252 Bohr
Dear Vicky
Go in download package manager and just "type" there "mpich" , it will find
the required files, which you install. It is very easy now. Thanks to
developer for hard effort to make it easy. After installation of mpich, then
you configure as you said before in mail. it will work fine.
he wavefunction chosen for local
potential
%%
stopping ...
~
Please suggest, where I am wrong
Thanking You.
Best Regards
Sanjeev Gupta
Dept. of Physics,
Bhavnagar University
Bhavnagar-Gujarat
~
-
it works fine.
best regards
sanjeev
On Sun, Apr 10, 2011 at 9:31 PM, Eyvaz Isaev wrote:
> Dear Alexandr,
>
> Use start_q and last_q keywords in ph.in file. start_q is the point for
> which calculations were interrupted. last_q - a point to be calculated.
>
> There are also start_irr and
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