ABINIT Discussion Forums

The source code package, Abinit 7.10.5, has been compiled to Windows 32-bit parallel (through MPICH2) binaries. It will help the person who wants to run a quick test computation on laptop, or learn how to use Abinit before accessing to Unix/Linux system. Since Windows version (64-bit) Abinit had bee...

Dear all, I am compiling Abinit 7.10.4 on my PC (details are shown in the end of topic). Everything was OK until rolling to ptg_Oh.F90 file in /src/43_ptgroups. It takes about 1hr to complete~~~~~ After all, the compiling can be finished and compiled file worked well. However, I am still wondering w...

You really should compare the pseudopotential performance only in *converged* calculations. You say that the PBE calculation is not converged (or only roughly converged)--then the HGH and GTH calculations will be much more poorly converged, because these types of pseudopotentials are much harder th...

Dear jzwanzig: Thank you for your reply. I am sorry I haven't realized there is an example for metal before your post. I have tried two ways to find the elastic constants: 1, GS -> Converge unoccupied wfc -> Response Function ( Similar as the example) 2, GS -> Response Function Both of them provides...

Dear jbeuken: Thank you for your kind reply. I tried the same compiling in CentOS 5.6, where icc+ifort 12.1.5 is also installed with OpenMPI 1.6.0. The exactly same configure parameter was also used. But, the problem did not occur and all of the compiling process just worked smoothly. I think such a...

Dear all: Hi. I am trying to calculate elastic constants via response method in Abinit 6.12.3, which compiled by ifort in CentOS 6.3 with MKL (Blas+Lapack+FFTW3), the version of ifort is as: ifort -V Intel(R) Fortran Intel(R) 64 Compiler XE for applications running on Intel(R) 64, Version 12.1.3.293...

Dear all: I am compiling Abinit 6.12.3 in OpenSUSE 12.1 x86_64 by icc+ifort+openmpi, where: the version of intel compilers is 12.1.5 (20120612) and the openmpi is 1.6. The configure is as: ./configure --prefix=/home/cmc/bin/Abinit FC=mpif90 CC=mpiCC CXX=mpiCC --enable-mpi=yes --enable-mpi-io=no --en...

Dear All: I tried to run the simple DOS and PDOS calculations for TiC (Fm-3m structure) primitive cell with the input file: ndtset 2 prtdos1 2 prtdos2 3 kptopt 1 acell 3*8.178 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 2 ntypat 2 znucl 22 6 typat 1 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 ixc 11 # GGA-PB...

OK, I solved it, such a num_dim problem can be avoided by changing optizimation level~

I have checked some information about PathScale in the source file dpp.cxx and found: extern DEPV_ARRAY * Create_DEPV_ARRAY(mUINT8 num_vec, mUINT8 num_dim, mUINT8 num_unused_dim, MEM_POOL *pool) { // the size of the data is sizeof(DEPV) * num_vec*num_dim DEPV_ARRAY *result = (DEPV_ARRAY *) MEM_POOL_...

Dear Gao Zhe, In our test farm, we have a bot with PathScale Compiler ( ekopath 4.0.12 ) and use OpenMPI 1.4.4. with version 6.12.3, all tests ( with all plugins ) pass except test Q4 of MPI-IO my some tests with the nightly version have failed ( even with the paid version < 4.0.12 ) ...... regards...

I am using PathScale ( the nightly version which can be downloaded from m ) for mpich2 and pathscale compiling. The system is Red Hat Enterprise Linux 6.2 x86_64 Server, and mpich2 is the 1.4.1p version. I have compiled MPICH2 by ./configure --preifx=xxx FC=pathf90 FCFLAGS=-O3 --with-romio --disable...

I have tried compiling mpich2 1.5.a2 by pgf95, again. And previous problem was solved. But the problem, during copiling in src, that the next folder cannot recognize the mod file from previous folders, is still remain, and BLAS and LAPACK have to been compiled manually. The compiling have not finish...

HI, I don't known if your issue is related to the mpich2 version, but I encountered this kind of problem with mpich2 1.4.x see for example, http://forum.abinit.org/viewtopic.php?f=3&t=1459&p=4537&hilit=mpich2#p4538 it works with the mpich2 1.5.a2 regards jmb Thank you for your reply. Ev...

I tried to compile Abinit 6.12.1 in OpenSUSE 12.1 x86_64 system on intel i5-750. The gcc (with g++ and gfortran) version is: gcc (SUSE Linux) 4.6.2 Copyright (C) 2011 Free Software Foundation, Inc. MPICH2 v1.4 was compiled by pgf90 (PGI workstation x86_64 v9.0, trial version). I began configure by t...

david.waroquiers wrote:Yes,

If you want that the only degree of freedom of your 20th atom is the z axis, then you have to fix its x and y positions using natfixx 1 iatfixx 20 natfixy iatfixy 20

David

Thank you very much. I think I completely understand it.

Hello, You should specify the number of atoms that are fixed in each direction with the corresponding input variables natfix, natfixx, natfixy and natfixz. Otherwise the code considers that natfix variables are 0 (and does not take into account the iatfix variables) David Thank you very much for yo...

I tried to calculate the curve, distance vs energy, between hydrogen molecular and boron nitride single layer. Such distance is represented from the underlying-hydrogen ion to BN-layer, I want to set the above hydrogen ion free in z-direction. Then, I searched the input parameter documents, and foun...

Well~ I solve the problem by myself~ At first, I tested different k-mesh and q-mesh, and found 4x4x4 k + 4x4x4 q was the best one to pass anaddb program. The different k-mesh and q mesh cannot pass and with error about DDB nkpt problem. However, 3x3x3 k + 3x3x3 q cannot pass, too. Since I am using Q...

Dear Zhe, I think that this condition is there to force you to use nsym 1 in all your calculation. The reason is that symmetries are not (?) yet implemented in the response part of abinit. Best regards, Samuel Thank you for your reply. I have tried the same system with nsym=1. But the same problem ...

I have calculated phonon dispersion for tungsten carbide (WC), which is of 187# space group. The calculation was done on 3x3x3 q-mesh (6 q-points) with 9x9x9 k-mesh. nshiftk = 1 and shiftk = (0, 0, 0.5). After calculation through such processes: # Do the SCF calculation getwfk1 0 kptopt1 1 nqpt1 0 t...

I think the problem may be that you have changed ngkpt to 5 5 5 but you did not change qpt accordingly. abinit at least works best and may even require that the qpt in a phonon calculation be the difference of two kpts in the scf calculation. If you change ngkpt then you should first do a run where...

Dear all: I am new to use Abinit for phonon calculations. However, when I tried the tutorial of tr2_1, it failed at the begining of data set 4 as: -inwffil : will read wavefunctions from disk file AlAs.o_DS1_WFK application called MPI_Abort(MPI_COMM_WORLD, 13) - process 3 application called MPI_Abor...

The calculation time highly depends on your atoms number (more, much slower), atoms species (more, much slower) and symmetry (poorer, much slower). Of course, k-mesh, q-mesh, cutoff and so on, also should be considered. As a reference, this is my test result: CPU: Intel i7 870 RAM: 12GB OS: CentOS 5...