[Pw_forum] Symmetry problem in Ge and phonon calculation problem in InP
Ashutosh Kumar
kumar.198 at buckeyemail.osu.edu
Wed Mar 31 22:41:13 CEST 2010
Sorry, I forgot to write the error I was getting. With InP, it says
task # 0
from phq_readin : error # 1
no elec. field with metals
with q=0. I tried the example02 for Si and C, and it worked fine, but in InP, it keeps on saying above.
Extremely sorry for writing again the symmetry problem in Ge. I searched the forum about germanium and read many of those results, but could not find anything, so I wrote the problem here.
Ashutosh Kumar
Grad Student
The Ohio State University
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Today's Topics:
1. Symmetry problem in Ge and phonon calculation problem in InP
(Ashutosh Kumar)
2. Re: (no subject) (Gabriele Sclauzero)
3. about xcrysden (Shaptrishi Sharma)
4. Re: phonon dispersion for graphene (Elie Moujaes)
5. Re: phonon dispersion for graphene (Paolo Giannozzi)
6. Re: Symmetry problem in Ge and phonon calculation problem in
InP (Paolo Giannozzi)
7. Re: problems with Ta2O5 compound (Paolo Giannozzi)
8. Re: hi (Paolo Giannozzi)
----------------------------------------------------------------------
Message: 1
Date: Wed, 31 Mar 2010 15:49:02 +0000
From: Ashutosh Kumar <kumar.198 at buckeyemail.osu.edu>
Subject: [Pw_forum] Symmetry problem in Ge and phonon calculation
problem in InP
To: "pw_forum at pwscf.org" <pw_forum at pwscf.org>
Message-ID:
<6D7E0C0F56302745BD0EC910BF4FF30813FB0201 at BL2PRD0103MB037.prod.exchangelabs.com>
Content-Type: text/plain; charset="iso-8859-1"
Dear pwscf users
I've been trying to do phonon calculations, for elemental and compound semiconductors(Si, Ge, InP and SiC). Si and Ge both have exactly the same structure and space group, so symmetry operations are also same. Below is the self consistent input file, i'm using. In case of Si and Ge, the scf.out file works with all the 48 symmetry operations but in case of Ge it rejects all the inversion symmetry opertors. Also, for further calculations i'm using exactly the procedure given in example07 directory.
Also, for InP, I used the same procedure, but i'm missing the splitting of phonon spectra at higher frequency, as reported in publications. After going through the forums, I got to know that I should use zasr=.true. and epsil=.true. for calculations in InP, since it is a polar semiconductor. I tried this and the phonon calculation job keeps on crashing. I don't understand what should I do to solve this problem?
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ge',
pseudo_dir = '/nfs/18/osu5465/espresso/espresso-3.2/pseudo/',
outdir='/nfs/18/osu5465/espresso/tmp/'
/
&system
ibrav= 2, celldm(1) =10.691, nat=2 , ntyp= 1,
ecutwfc =25.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ge 72.61 Ge.pz-bhs.UPF
ATOMIC_POSITIONS {crystal}
Ge 0.250000 0.250000 0.25000000
Ge 0.000000 0.000000 0.00000000
K_POINTS {automatic}
8 8 8 0 0 0
--
Ashutosh Kumar
Grad Student
The Ohio State University
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Message: 2
Date: Wed, 31 Mar 2010 17:59:08 +0200
From: Gabriele Sclauzero <sclauzer at sissa.it>
Subject: Re: [Pw_forum] (no subject)
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <4BB3714C.9080109 at sissa.it>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed
sylvia mueni wrote:
> hi im working on the latice constants of BaF2. I have a problem in determining the
> atomic positions of the hexagonal phase. please help
Which kind of problem?
GS
P.S. please specify your affiliation. Thanks!
>
> thanks, sylvia
>
>
>
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________ Pw_forum mailing list
> Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
--
o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student |
| c/o: SISSA & CNR-INFM Democritos, |
| via Beirut 2-4, 34014 Trieste (Italy) |
| email: sclauzer at sissa.it |
| phone: +39 040 3787 511 |
| skype: gurlonotturno |
o ------------------------------------------------ o
------------------------------
Message: 3
Date: Wed, 31 Mar 2010 17:12:56 +0100
From: Shaptrishi Sharma <sh.shapt at gmail.com>
Subject: [Pw_forum] about xcrysden
To: pw_forum at pwscf.org
Message-ID:
<j2ta8a0c4081003310912ja99b91b5vd10b645460b11338 at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"
Hi there,
I am not much familar with xcrysden. I wanted to make a supercell in
xcrysden with a certain cell_parametrs (in put file of scf calculation in
quantum espresso), but on going to option 'Modify' and then try to draw the
number of units to 3 along y and z axis. It shows me that certain number of
atoms are being deleted. I have checked the cell_parameter by changing the
cell_parameter , but not much help. Kindly help !
Thanks
Shaptarishi
Msc (Physics)
Pune
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Message: 4
Date: Wed, 31 Mar 2010 18:40:10 +0100
From: Elie Moujaes <elie.moujaes at hotmail.co.uk>
Subject: Re: [Pw_forum] phonon dispersion for graphene
To: <pw_forum at pwscf.org>
Message-ID: <SNT114-W5535D5628F735BE0382F62D31E0 at phx.gbl>
Content-Type: text/plain; charset="iso-8859-1"
Thanks very much for your reply. What if I want to plot the graph of frequency versus the wavevector K specifying the Gamma, K and M points..Can one do this in one go or does he have to calculate the frequencies for each of the points separately and then connect them.
N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3 grid and I got the previous error. Any examples dealing with this?
Thanks
Elie Mouaes
University of Nottingham
NG7 2RD
UK
> Date: Wed, 31 Mar 2010 17:16:57 +0200
> From: nnlinh at sissa.it
> To: pw_forum at pwscf.org
> Subject: Re: [Pw_forum] phonon dispersion for graphene
>
> Your input file lacks the points where you want to calculate phonon
> dispersion (Gamma, X, ...)
> So, you should see in example02 for reference of phonon input file
>
> Good luck
> Linh
>
> Elie Moujaes wrote:
> > Sear PWSCF users,
> >
> > I am calculating the phonon dispersion for graphene. I did the scf
> > calculations then when I am running the ph.x command, I always get the
> > error:
> >
> >
> >
> > Program PHONON v.4.1.2 starts ...
> > Today is 31Mar2010 at 12: 1:50
> >
> > Ultrasoft (Vanderbilt) Pseudopotentials
> >
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> > from phq_readin : error # 1
> > reading inputph namelist
> > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >
> > stopping ...
> >
> >
> >
> >
> > which means that something is wrong in the input. But I could not fins
> > any mistake in the input file...Can anyone please check it for me? My
> > input is:
> >
> >
> >
> >
> >
> >
> >
> > &inputph
> >
> > tr2_ph=1.0d-14,
> >
> > prefix='ph mono graphene',
> >
> > ldisp=.true.,
> >
> > nq1=28, nq2=28, nq3=1,
> >
> > amass(1)=12.00000,
> >
> > outdir='/tmp/results_MOUJAES/',
> >
> > fildyn='phmgraphene.dyn'
> >
> > /
> >
> >
> >
> > Thanks
> >
> >
> >
> > Elie Moujaes
> >
> > University of Nottingham
> >
> > NG7 2RD
> >
> > UK
> >
> >
> >
> >
> >
> >
> > ------------------------------------------------------------------------
> > Got a cool Hotmail story? Tell us now
> > <http://clk.atdmt.com/UKM/go/195013117/direct/01/>
> > ------------------------------------------------------------------------
> >
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> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://www.democritos.it/mailman/listinfo/pw_forum
> >
>
>
> --
> -----------------------------------------------------
> Nguyen Ngoc Linh, PhD Student
> c/o: SISSA & CNR-INFM Democritos,
> via Beirut 2-4, 34014 Trieste (Italy)
> email: nnlinh at sissa.it
> phone: +39 04 03787 319
> skype: ngoclinh84phys
> -----------------------------------------------------
> "The physics is theoretical but the fun is real"
>
>
> _______________________________________________
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Message: 5
Date: Wed, 31 Mar 2010 19:52:37 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] phonon dispersion for graphene
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <A8AC1F4B-8966-45DE-BC4E-8991A5DCF8E9 at democritos.it>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
On Mar 31, 2010, at 19:40 , Elie Moujaes wrote:
> N.B: I was trying to use ldisp=true and provide an nq1 x nq2 x nq3
> grid and I got the previous error. Any examples dealing with this?
examples/example06
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
------------------------------
Message: 6
Date: Wed, 31 Mar 2010 20:04:05 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] Symmetry problem in Ge and phonon calculation
problem in InP
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <EC8CE1AB-745D-499C-B4FE-F2EDF5F72DF2 at democritos.it>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
On Mar 31, 2010, at 17:49 , Ashutosh Kumar wrote:
> In case of Si and Ge, the scf.out file works with all the 48
> symmetry operations
> but in case of Ge it rejects all the inversion symmetry opertors.
congratulations! this is the 1000000th time somebody reports this.
You win the
right to write parallel symmetrization in G-space for the phonon
code. Once you
have done this, Ge will no longer reject any symmetry operation.
By the way, is Ge in the first row different from Ge in the second?
> I tried this and the phonon calculation job keeps on crashing
crashing how? If it crashes for a good reason, the reason is printed
on output.
If it crashes for no apparent reason: consider that many compilers
miscompile
the phonon code.
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
------------------------------
Message: 7
Date: Wed, 31 Mar 2010 20:21:41 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] problems with Ta2O5 compound
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <F56577F0-9448-47C8-885C-C68662D0F7D9 at democritos.it>
Content-Type: text/plain; charset=US-ASCII; delsp=yes; format=flowed
On Mar 31, 2010, at 10:37 , Maxim Ivanov wrote:
> First of all energy gap is too small
>
this is a well known problem of DFT
> Moreover I have not find defect level in 14, 42, 168 atoms
> supercells with oxygen vacancy in the center of the cell.
>
oxides are notoriously nasty stuff, in which sometimes you don't get
things right
> Ta has 3 d electrons and is described by ultrasoft pseudopotential.
> I took it from pwscf.org. It might be problem in the potential.
>
why should the problem be in the pseudopotential? any evidence, or
any other
calculations to compare with?
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
------------------------------
Message: 8
Date: Wed, 31 Mar 2010 20:28:15 +0200
From: Paolo Giannozzi <giannozz at democritos.it>
Subject: Re: [Pw_forum] hi
To: PWSCF Forum <pw_forum at pwscf.org>
Message-ID: <4F276755-9D2E-4B92-B564-40DCABDA6616 at democritos.it>
Content-Type: text/plain; charset=US-ASCII; format=flowed
On Mar 31, 2010, at 10:15 , Thaneshwor Kaloni wrote:
> I am unable to get the seedname.eig file
I guess you may get more help from the Wannier mailing list:
http://www.wannier.org/forum.html
P.
---
Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
------------------------------
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