Search found 257 matches

by Jordan
Tue Apr 02, 2019 4:59 pm
Forum: Response calculations
Topic: Wrong Berry phase with LOBPCG
Replies: 3
Views: 631

Re: Wrong Berry phase with LOBPCG

Dear antonio, I implemented the wfoptalg 114 (new LOBPCG version) (BTW wfoptalg 4 should not be used) My remarks : 1: all outputs give the same energy +/- 0.8 meV -> so I guess the calculation is correct (at least for the wave functions and the density) 2: the density are all converge pretty nicely ...
by Jordan
Mon Mar 26, 2018 11:04 am
Forum: Configuration
Topic: defective inter-node parallelism with 2017 Intel compilers
Replies: 9
Views: 4651

Re: defective inter-node parallelism with 2017 Intel compile

Hi, My opinion is that there is something with you MPI installation. 0) Remove optimization and scalapack 1) Check that the MPI you use was compiled with intel 17 and not an other version of intel nor gnu. 2) Check the optimizations of the MPI with your admin. There might be some variables used to a...
by Jordan
Tue Oct 03, 2017 2:23 pm
Forum: Jobs and Other Announcements
Topic: PostDoc in energetic materials (Paris,France)
Replies: 0
Views: 920

PostDoc in energetic materials (Paris,France)

Study of energetic materials by first-principles methods. Theoretical development and applications. A postdoctoral position is available in France, at the "Commissariat à l'Énergie Atomique" (CEA, Bruyères le Châtel, south of Paris, France). We are interested here in the properties of ene...
by Jordan
Tue Oct 03, 2017 2:11 pm
Forum: Jobs and Other Announcements
Topic: PostDoc in energetic materials (Paris,France)
Replies: 0
Views: 709

PostDoc in energetic materials (Paris,France)

Study of energetic materials by first-principles methods. Theoretical development and applications. A postdoctoral position is available in France, at the "Commissariat à l'Énergie Atomique" (CEA, Bruyères le Châtel, south of Paris, France). We are interested here in the properties of ene...
by Jordan
Mon Feb 06, 2017 9:10 am
Forum: Proposed code modifications
Topic: BUG in Abinit 8.0.8 in abi_xheev.f90 routine
Replies: 2
Views: 1259

Re: BUG in Abinit 8.0.8 in abi_xheev.f90 routine

Abinit does not use complex for the most part of the code. We usually have arrays of the shape (2,*) with (1,*) the real part and (2,*) the imaginary part. Fortran does not check the type of the argument for pure subroutine. Therefore abinit arrays can be seen as 1D-complex array or 2D-real arrays i...
by Jordan
Mon Feb 06, 2017 9:03 am
Forum: Input file
Topic: Partial DOS input parameters.
Replies: 1
Views: 1056

Re: Partial DOS input parameters.

Hi In the version 8.0.8 you cannot calculate a partial DOS with full parallelization. So remove autoparal. You can only parallelized over k-points. (this is to be corrected in the next release) When the calculation of PDOS is done, you will have one file per atom with its partial DOS. You should be ...
by Jordan
Mon Feb 06, 2017 9:00 am
Forum: Configuration
Topic: Latex error [SOLVED]
Replies: 2
Views: 1376

Re: Latex error [SOLVED]

Hi

Your latex installation misses the a4wide file.
You can install it or juste don't try to make the documentation.

Cheers
by Jordan
Mon Jan 23, 2017 8:34 am
Forum: Ground state
Topic: bug of state.F90 ? [SOLVED]
Replies: 1
Views: 935

Re: bug of state.F90 ? [SOLVED]

It means the total number of wave function coefficients is larger than the maximal value you can store in a "int" type, Namely, number of kpt*number of bands*number of spinors * number of plane waves is larger than 2^32-1 To handle such a calculation, you can 1) Recompile to user 64bit int...
by Jordan
Mon Jan 23, 2017 8:26 am
Forum: Platform specific questions
Topic: Testing/running in Cray operating system troubles.
Replies: 1
Views: 1465

Re: Testing/running in Cray operating system troubles.

Hi,

The typical use is
[code]
./abinit < tbase1_x.files > log &
[/code/

Note that "<" means read the standard input from the following file while ">" means send the standard output to the following file.
Does this work ?
Cheers.
Jordan
by Jordan
Thu Jan 19, 2017 12:27 pm
Forum: Proposed code modifications
Topic: opernlb_ylm subroutine Inefficient
Replies: 7
Views: 2259

Re: opernlb_ylm subroutine Inefficient

Yes, you are completely right. That's why I wrote we have a new implementation of that routine that is much more efficient but still not very rich in capabilities. The new version of this routine is much faster in cpu time so it should answer to your question. and BTW, thanks for the feedbacks. They...
by Jordan
Wed Jan 18, 2017 9:01 am
Forum: Testing and Documentation
Topic: How to run a specific test of the test farm
Replies: 2
Views: 982

How to run a specific test of the test farm

Hi there,

Do you know how to run a single test that is not numbered ?
Let say I want to run onlly [tutorespfn][trf2_3]. How do I do that ?

For a number test like [v7][t34] I would do

Code: Select all

runtests.py v7[34]


Ideads ?

Cheers

Jordan
by Jordan
Wed Jan 18, 2017 8:57 am
Forum: Proposed code modifications
Topic: opernlb_ylm subroutine Inefficient
Replies: 7
Views: 2259

Re: opernlb_ylm subroutine Inefficient

What do you mean by "too much time" .... ?
We have a new implementation of this routine that is much faster but still limited in capabilities compared to opernlb.
We have been working on that point for several month.
Stay tuned
by Jordan
Fri Jan 06, 2017 9:51 am
Forum: Ground state
Topic: ERROR message: | abi_xpotrf, info=7 [SOLVED]
Replies: 1
Views: 1609

Re: ERROR message: | abi_xpotrf, info=7 [SOLVED]

Hi,

You encountered a --too-- usual error in abinit when running in parallel. At the moment, there is no fix except changing by hand npband/bandpp/npfft instead of using autoparal.
Very soon, abinit will have a newer version of the algorithm causing this error which should then be avoided.

Cheers
by Jordan
Thu Oct 13, 2016 8:50 am
Forum: Ground state
Topic: DOS AND PDOS for PbTiO3
Replies: 1
Views: 2665

Re: DOS AND PDOS for PbTiO3

Hi

Your acell is wrong.
Abinit expects bohr but you use angstrom. So you can change you acell to bohr (*0.52918) or add the word angstrom after the three parameters.

With such a small acell (3.89 bohr) your system is under high pressure and thus becomes metallic.

Cheers

Jordan
by Jordan
Thu Oct 13, 2016 8:41 am
Forum: Input file
Topic: Structural optimization error
Replies: 3
Views: 1765

Re: Structural optimization error

Hi,

It seems you did not define the variable acell which is the lattice parameters a b and c
For a perovkite like PbTiO3 you should have acell = 7.3 7.3 7.3 bohr (check litterature for a better value)

Cheers
by Jordan
Thu Oct 13, 2016 8:36 am
Forum: Platform specific questions
Topic: sharing .ac config and install files on supercomputers
Replies: 4
Views: 5910

Re: sharing .ac config and install files on supercomputers

Hi,

You should indeed compile with -lxcf90 -lxc flags together and use -L/path/to/libxc/libraries
During the abinit configuration step this is set using

Code: Select all

--with-libxc-incs="-I/path/to/libxc/include"
--with-libxc-libs="-L/path/to/libxc/libraries -lxcf90 -lxc"


Cheers
by Jordan
Thu Oct 13, 2016 8:31 am
Forum: Configuration
Topic: large error during execution of test after compilation
Replies: 1
Views: 944

Re: large error during execution of test after compilation

Hi, Depending on you cpu, your librairies, and so one, deviations are expected. It is hard to say if they're significant or not in you case since they are quite larger than the deviation extracted from our test farm. This being said, our test farm is not exhaustive so the expected deviation may be w...
by Jordan
Thu Oct 13, 2016 8:24 am
Forum: Configuration
Topic: Configuration's effect on optimization [SOLVED]
Replies: 2
Views: 1969

Re: Configuration's effect on optimization [SOLVED]

Hi, Depending on the CPU you have on your localcomputer and on you cluster, this could be due to a vectorization issue with intel16. Could you try to build abinit with the --enable-avx-safe-mode on your cluster and try again. Also could you check if the energies and forces are the same the moment th...
by Jordan
Thu Oct 13, 2016 8:19 am
Forum: Configuration
Topic: parallel configuration
Replies: 2
Views: 1297

Re: parallel configuration

Hi,

Just like this, I have no clue to help you with your error.
Could you try to use the latest 8.0.8b version of abinit ? www.abinit.org

Cheers

Jordan
by Jordan
Fri Sep 09, 2016 9:59 am
Forum: Response calculations
Topic: phonon eigenvector [SOLVED]
Replies: 2
Views: 2611

Re: phonon eigenvector [SOLVED]

You can use eivec=2 to print the eigen vectors. If you want a tool that directly reads the anaddb output you can use animemd in the abiout package : m Open the file output with anaddb and switch to mode phonon with the comman :mode phonons :add QX QY QZ IMODE where QX QY QZ are one qpt and IMODE the...
by Jordan
Mon Aug 22, 2016 8:44 am
Forum: Ground state
Topic: t2g and eg orbitals [SOLVED]
Replies: 2
Views: 1405

Re: t2g and eg orbitals [SOLVED]

Hi,
t2g are 3 times degenerated and eg only 2 times. You should observe these degeneracies on the PDOS.
Cheers
by Jordan
Fri Jul 29, 2016 9:51 am
Forum: Ground state
Topic: MPI_Abort error in Abinit 8.0.8 [SOLVED]
Replies: 2
Views: 2135

Re: MPI_Abort error in Abinit 8.0.8 [SOLVED]

Hi, This probably means you have the usual issue with the lobpcg algorithm which is automatically activated with paral_kgb. Changing the processors distribution changes the way the algorithm works and so avoid or produce an error. There is currently no cure available for public abinit, but hopefully...
by Jordan
Mon Jul 25, 2016 12:44 pm
Forum: Theory
Topic: Total energy increases for more k points [SOLVED]
Replies: 7
Views: 6301

Re: Total energy increases for more k points [SOLVED]

Hi,

You mentionned 10 values for etotal while you have ndtset=20. What are the last 10 values ?
It seems to converge, you should continue the convergence study.

Also, make sure the y and z axis of the box does not change the energy. Maybe 5A is not enough.

Jordan
by Jordan
Mon Jul 25, 2016 9:02 am
Forum: Ground state
Topic: Restarting from the same WFN didn't got the same energy
Replies: 5
Views: 2407

Re: Restarting from the same WFN didn't got the same energy

Hi, Ok sorry, Could you check that in your first run, your fft grids (ngfft) at the end of the first run and at the beginning of the second are the same ? If not, add the corresponding first ngfft in your second run. Also, I see that you converge the energy (toldfe), you should try to converge the d...