Search found 124 matches
- Wed Mar 31, 2010 9:28 pm
- Forum: Ground state
- Topic: Error in structural optimization
- Replies: 4
- Views: 5880
Re: Error in structural optimization
Dear Jane, In your input file, you define a primitive cell : - its lattice vectors define an orthorhombic cell, which is coherent with space group 55 - however, the coordinates for the 8 atoms that you give apparently deliver no symmetry operation (except the identity) Thus your space group is incoh...
- Tue Mar 23, 2010 6:53 pm
- Forum: Ground state
- Topic: GUI for generatin input files
- Replies: 5
- Views: 5187
Re: GUI for generatin input files
Not yet, but perhaps something in a few months. Under testing at present ...
Xavier
Xavier
- Thu Mar 18, 2010 10:56 pm
- Forum: Ground state
- Topic: Symmetry handling for space groups having Origin 2 possibili
- Replies: 0
- Views: 3006
Symmetry handling for space groups having Origin 2 possibili
Dear All, does anyone know how symmetry is defined for space groups that have alternative descriptions e.g. origin 2 or even special directions ? For example space group 203 ? Thanks a lot, Xenophon ------------------------------------------ Please, see m and m Space group 203 is indeed defined with...
- Wed Mar 10, 2010 7:40 pm
- Forum: Many-body perturbation theory
- Topic: error in gw
- Replies: 6
- Views: 8700
Re: error in gw
Hi,
There must be a typographical error in your input file.
Could you post it ?
X.
There must be a typographical error in your input file.
Could you post it ?
X.
- Wed Mar 10, 2010 7:39 pm
- Forum: Ground state
- Topic: problem with converging energy
- Replies: 1
- Views: 2515
Re: problem with converging energy
Hi,
Are you sure your system is insulating with LDA ?
You might try with occopt 7, and more bands .
If it is indeed insulating, then diemac should be much smaller, likely.
Do you have an idea of the dielectric constant of your material ?
X.
Are you sure your system is insulating with LDA ?
You might try with occopt 7, and more bands .
If it is indeed insulating, then diemac should be much smaller, likely.
Do you have an idea of the dielectric constant of your material ?
X.
- Mon Mar 01, 2010 5:36 pm
- Forum: Improving ABINIT
- Topic: [SOLVED] Need help withi failing test in my branch
- Replies: 2
- Views: 2912
Re: Need help withi failing test in my branch
Hi Joe,
Here is the trick : set toldfe 1.0d-15 instead of toldfe 1.0d-12
The message that warns that the calculation is not converged will appear
for all datasets, for all platforms ... so making the test perfectly portable ...
Best,
Xavier
Here is the trick : set toldfe 1.0d-15 instead of toldfe 1.0d-12
The message that warns that the calculation is not converged will appear
for all datasets, for all platforms ... so making the test perfectly portable ...
Best,
Xavier
- Thu Feb 25, 2010 8:48 pm
- Forum: Ground state
- Topic: [Solved] Supercell bands
- Replies: 1
- Views: 3109
Re: Supercell bands
Dear Luke, With your new supercell, you have twice more bands in each of the points of the Brillouin zone, including the Gamma-Z line. Indeed, while all the bands that were present in the original cell along the Gamma-Z line (0 0 0)-(0 0 1/2) are indeed unchanged in the new Gamma-Z line (0 0 0)-(0 0...
- Wed Feb 24, 2010 7:59 pm
- Forum: Link to other codes
- Topic: revPBE Pseudos
- Replies: 6
- Views: 9247
Re: revPBE Pseudos
Seems a bug. Indeed, the exchange AM05 is working properly, and also the correlation AM05,
see the test in tests/libxc/Input/t04.in , but they are not tested together in this automatic test ...
Strange ...
see the test in tests/libxc/Input/t04.in , but they are not tested together in this automatic test ...
Strange ...
- Tue Feb 23, 2010 6:03 pm
- Forum: Improving ABINIT
- Topic: Undefined CPP variables across the source code
- Replies: 3
- Views: 3596
Re: Undefined CPP variables across the source code
Dear Yann, My feeling is that these can be safely removed. In any case, we cannot maintain them, because for some, we do not have the material to test, and for others (e.g. libraries) we are already supporting a sufficient number of other possibilities. But ... wait a bit for people to react eventua...
- Tue Feb 23, 2010 5:59 pm
- Forum: Ground state
- Topic: How I get optimized structure in tetragonal phase
- Replies: 12
- Views: 12967
Re: How I get optimized structure in tetragonal phase
Dear Mutta,
One more point : you should use
ngkpt 4 4 4
Apart of this ... well ... try !
You have to make yourself your own experience ...
X
One more point : you should use
ngkpt 4 4 4
Apart of this ... well ... try !
You have to make yourself your own experience ...
X
- Fri Feb 19, 2010 5:56 pm
- Forum: Ground state
- Topic: How I get optimized structure in tetragonal phase
- Replies: 12
- Views: 12967
Re: How I get optimized structure in tetragonal phase
Dear Abdulmutta, A rather robust technique to optimize a phase without constraint is to use two datasets : (1) optimization of the atomic positions without relaxing the lattice parameters (so a and c are fixed, and one uses optcell 0 and ionmov 2), then (2) on the basis of the geometry determined by...
- Thu Feb 11, 2010 5:45 pm
- Forum: Improving ABINIT
- Topic: Meaning of "command sign differs"
- Replies: 3
- Views: 4104
Re: Meaning of "command sign differs"
Hi Joe, From the information provided on the buildbot Web pages, you could not identify what was the problem. You should have had access to the full t43.diff file to see what was going wrong. It is planned to give full access to these *.diff files in the future (and no more the 50 last lines). Now, ...
- Thu Feb 11, 2010 5:31 pm
- Forum: Configuring and compiling ABINIT
- Topic: input file as command line argument?
- Replies: 5
- Views: 9462
Re: input file as command line argument?
Dear Christian, The --disable-stdin option is actually what you need, because not only it hardcodes the input file name to "ab.files" , but it also hardcodes the standard output file name to "log". See the routine 95_drive/iofn1.F90 . The --disable-stdin option activated the CPP ...
- Tue Feb 09, 2010 2:39 pm
- Forum: Configuring and compiling ABINIT
- Topic: Do you experience trouble to compile with NetCDF ?
- Replies: 2
- Views: 4196
Do you experience trouble to compile with NetCDF ?
Dear ABINIT users, In the forthcoming months, it is planned that ABINIT rely more on NetCDF by default. Before starting this change of standard mode of writing, we would like to know whether some people still experience some problem with NetCDF ... The enabling of NetCDF at configure time has been t...
- Wed Feb 03, 2010 7:01 pm
- Forum: Response calculations
- Topic: nlo of metallic systems
- Replies: 2
- Views: 3531
Re: nlo of metallic systems
Dear Igor, By nlo, I guess you mean optdriver=5 . Please note that, at present, optdriver=5 allows to compute non-resonant Raman scattering - being non-resonant, metals are excluded -, and non-linear dielectric susceptibility at long-wavelength - being at long wavelength, metals are excluded - . For...
- Tue Feb 02, 2010 9:14 pm
- Forum: Improving ABINIT
- Topic: make tests_abirules
- Replies: 5
- Views: 4741
Re: make tests_abirules
Dear Joe, Also, you need to use the gfort compiler, and compilation options are needed to generate correctly the make.log file. Please, see doc/config/build-examples/bb_intel-gfortran4.4_inca_sdebug.ac where you will find with_fc_optflags="-pg -g -Wall -pedantic -march=native -funroll-loops -O3...
- Mon Feb 01, 2010 8:39 pm
- Forum: Improving ABINIT
- Topic: status files
- Replies: 4
- Views: 4059
Re: status files
Dear Matthieu, Marc, The input variable already exists : simply set the input variable istatr to a large value (i.e. 10000), and forget about the STATUS file being written often... I have no objection to have the default value of 49 to be changed, but I find that it is a very nice tool to monitor th...
- Mon Feb 01, 2010 8:35 pm
- Forum: Improving ABINIT
- Topic: Tutorial spin & cut3d [SOLVED]
- Replies: 1
- Views: 3320
Re: Tutorial spin & cut3d [SOLVED]
Dear Silvia,
Thanks for the information on the breaking of gz2.py . Unfortunately, this script is not tested regularly,
and so, what should happen in such case ... did happen.
To get the magnetization by another means, you can use the input variable prtdensph ,
http://www.abinit.org/documentation/hel ... #prtdensph
Best,
X.
Thanks for the information on the breaking of gz2.py . Unfortunately, this script is not tested regularly,
and so, what should happen in such case ... did happen.
To get the magnetization by another means, you can use the input variable prtdensph ,
http://www.abinit.org/documentation/hel ... #prtdensph
Best,
X.
- Sat Jan 30, 2010 5:45 pm
- Forum: Configuring and compiling ABINIT
- Topic: Problem with open64
- Replies: 3
- Views: 12209
Re: Problem with open64
Dear Ian, Not a direct a direct answer to your mail, but some relevant information : nearly one year ago, we made a big effort to test ABINIT + plugins (BigDFT, ETSF-IO, LibXC, Wannier90) on nearly all the available Fortran compilers for Intel/XEON/AMD platforms, and several other platforms (Itanium...
- Tue Jan 26, 2010 7:17 pm
- Forum: Ground state
- Topic: Symmetries
- Replies: 2
- Views: 5232
Symmetries
From Davide Sangalli : Dear forum, I've a question on symmetries. I'm running abinit on some cnt and in particular the (5,5) and the (8,8) ******************************************************** For the (5,5) in the log files abinit says: symanal : COMMENT - The Bravais lattice determined only from...
- Tue Nov 03, 2009 4:15 pm
- Forum: Improving ABINIT
- Topic: Input Variable (rename)
- Replies: 13
- Views: 11010
Re: Input Variable (rename)
You might have remarked that in v5.9.4, the echo of the input variable names is OK for up to 16 characters.
Xavier
Xavier
- Wed Oct 21, 2009 7:15 pm
- Forum: Improving ABINIT
- Topic: Input Variable (rename)
- Replies: 13
- Views: 11010
Re: Input Variable (rename)
Dear all, There are many interesting points raised in the different mails. Still, the final picture is not yet clear for me. I have written below some of my concerns. But, in a more pragmatic approach, I think I can go forward with extending the length of input variables... I think to 30 characters ...
- Wed Oct 21, 2009 7:07 pm
- Forum: Improving ABINIT
- Topic: Input Variable (rename)
- Replies: 13
- Views: 11010
Re: Input Variable (rename)
Dear all, Likely most developers have other priorities ... Nevertheless, I would like to progress at one level : the maximum length of input variables. On the forum, I wrote, answering your mail : -------------------------- (2) What will be the maximum length of input variables allowed ? Indeed, the...
- Wed Oct 21, 2009 7:06 pm
- Forum: Improving ABINIT
- Topic: Input Variable (rename)
- Replies: 13
- Views: 11010
Re: Input Variable (rename)
A few things to pay attention to : (1) At present, in ABINIT, In order to avoid a mess and facilitate the documentation, the external names of input variables are exactly equal to the internal names in the dtset type. It is very important not to break this rule, so that a change of name will have to...