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- From: "Bo Qiu" <200210qb@gmail.com>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] Question about nlo calculations
- Date: Mon, 21 Apr 2008 11:49:19 -0500
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Thanks for the information! Actually I looked at the log file, it stopped without error message at
......
......
tolwfr5 0.00000000E+00
typat 2 2 1 1 2
wtk1 0.00926 0.01852 0.01852 0.01852 0.01852 0.01852
0.00926 0.01852 0.01852 0.01852 0.01852 0.00926
0.01852 0.01852 0.01852 0.00926 0.01852 0.01852
0.00926 0.01852 0.00926 0.00926 0.01852 0.01852
0.01852 0.01852 0.01852 0.00926 0.01852 0.01852
0.01852 0.01852 0.00926 0.01852 0.01852 0.01852
0.00926 0.01852 0.01852 0.00926 0.01852 0.00926
0.00926 0.01852 0.01852 0.01852 0.01852 0.01852
0.00926 0.01852
outvar1 : prtvol=0, do not print more k-points.
wtk2 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926
outvar1 : prtvol=0, do not print more k-points.
wtk3 0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.00926
0.00926 0.00926 0.00926 0.00926 0.00926 0.0092
there is no error message there actually... but I'll try setting ixc to be 3 or 7 to see if it works. Thanks again for your information!
Sincerely,
BO
On Mon, Apr 21, 2008 at 2:54 AM, Anglade Pierre-Matthieu <anglade@gmail.com> wrote:
Hi,
Is it possible that you have not look at your log file ?
I think It should say something like : """
chkinp : ERROR -
The value of ixc is found to be 1
When you prepare a non-linear response calculation (prepanl=1),
you should use ixc = 3 or ixc = 7.
"""
Then the solution would be to set "ixc 3" or "ixc 7" in your input file.
regards
PMA
--
On Mon, Apr 21, 2008 at 8:08 AM, Bo Qiu <200210qb@gmail.com> wrote:
> Dear users and developers,
>
> I'm trying to follow the tutorial on the non linear calculations for the
> case of Bi2Te3, however, after I modified the file tnlo_2.in and ran, the
> program aborted without showing error before calculation actually started.
> And I found that if "prepanl4" is set to be 0, the program can keep running,
> if it is set to be 1, the above described issue showed up. Could you please
> help me with this? Thanks!
>
> Sincerely,
> Bo
>
> Below is the input I have:
>
> #Definition of the unit cell
> acell 1.9404245291E+01 1.9404245291E+01 1.9404245291E+01
>
> rprim 2.4494744668E-01 0.0000000000E+00 9.6953635742E-01
> -1.2247372334E-01 2.1213071142E-01 9.6953635742E-01
> -1.2247372334E-01 -2.1213071142E-01 9.6953635742E-01
>
> #spgroup 166
>
>
> #Definition of the atom types
> ntypat 2 # There is only one type of atom
> znucl 83 52 # The keyword "znucl" refers to the atomic number of
> the
> # possible type(s) of atom. The pseudopotential(s)
> # mentioned in the "files" file must correspond
> # to the type(s) of atom. Here, the only type is Silicon.
>
>
> #Definition of the atoms
> natom 5 # There are two atoms
> typat 2 2 1 1 2 # They both are of type 1, that is, Silicon.
>
> xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
> 2.0883661968E-01 2.0883661968E-01 2.0883661968E-01
> 4.0038902982E-01 4.0038902982E-01 4.0038902982E-01
> 5.9961097018E-01 5.9961097018E-01 5.9961097018E-01
> 7.9116338032E-01 7.9116338032E-01 7.9116338032E-01
>
>
> #Definition of the planewave basis set
>
> ecut 10.0 # Maximal kinetic energy cut-off, in Hartree
>
> #Definition of the k-point grid
> ngkpt 6 6 6
> nshiftk 1 # Use one copy of grid only (default)
> shiftk 0.0 0.0 0.5 # This gives the usual fcc Monkhorst-Pack grid
>
> #Definition of the SCF procedure
> iscf 5 # Self-consistent calculation, using algorithm 5
> nstep 1000 # Maximal number of SCF cycles
>
>
> #Plane wave basis and k-point grid
> #*********************************
> ecutsm 0.5
> dilatmx 1.05
>
> ndtset 5
>
> #DATASET1 : scf calculation: GS WF in the BZ
> #********************************************
> prtden1 1
> kptopt1 1
> toldfe1 1.0d-12
>
> #DATASET2 : non scf calculation: GS WF in the whole BZ
> #*****************************************************
> getden2 1
> kptopt2 2
> iscf2 -2
> getwfk2 1
> tolwfr2 1.0d-22
> nband2 14
>
>
> #DATASET3 : ddk on the MP grid of k-points
> #*****************************************
> getwfk3 2
> rfdir3 1 1 1
> rfelfd3 2
> tolwfr3 1.0d-22
> nband3 14
> kptopt3 2
>
> #DATASET4 : ddE on the MP grid of k-points
> #*****************************************
> prtden4 1
> getwfk4 2
> getddk4 3
> rfdir4 1 1 1
> rfphon4 1
> rfatpol4 1 5
> tolvrs4 1.0d-12
> rfelfd4 3
> nband4 14
> kptopt4 2
> prepanl4 1
>
> #DATASET5 : 3DTE calculation
> #***************************
> getden5 1
> get1den5 4
> getwfk5 2
> get1wf5 4
> nband5 14
> kptopt5 2
> optdriver5 5
> rf1elfd5 1
> rf1phon5 1
> rf1atpol5 1 5
> rf1dir5 1 1 1
> rf2elfd5 1
> rf2dir5 1 1 1
> rf3elfd5 1
> rf3dir5 1 1 1
>
> nbdbuf 0
>
>
>
Pierre-Matthieu Anglade
--
Thanks and Best Wishes.
Sincerely yours,
Bo Qiu
http://web.ics.purdue.edu/~qiub/homepage/
- [abinit-forum] Question about nlo calculations, Bo Qiu, 04/21/2008
- Re: [abinit-forum] Question about nlo calculations, Anglade Pierre-Matthieu, 04/21/2008
- Re: [abinit-forum] Question about nlo calculations, Bo Qiu, 04/21/2008
- Re: [abinit-forum] Question about nlo calculations, Anglade Pierre-Matthieu, 04/21/2008
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