ABINIT Discussion Forums

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...

Not yet, but perhaps something in a few months. Under testing at present ...
Xavier

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...

Hi,
There must be a typographical error in your input file.
Could you post it ?
X.

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.

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

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...

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 ...

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...

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

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...

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, ...

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 ...

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...

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...

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...

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...

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.

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...

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...

You might have remarked that in v5.9.4, the echo of the input variable names is OK for up to 16 characters.
Xavier

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 ...

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...

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...