ABINIT Discussion Forums

Hi. I am doing some test calculations using ABINIT-8.0.8 with BoltzTrap-1.2.5. The following is my input file for spin-polarized bcc Fe: -------------------------- ndtset 2 #autoparal 1 paral_kgb 0 #spin related quantities spinat 0.0 0.0 4.0 nsppol 2 #generate the total density of states in both cas...

After some tests, I finally set toldiff=1.d-6 as the convergence criterion in order to get reliable forces by ABINIT-7.10.1 within PAW. The final run of the structural optimization looks like: ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(...

Thank you very much. According to your suggestion, I set the convergence criterion to tolwfr=1d-15. Using paral_kgb=1, npkpt=16, npband=8, now I get ---SELF-CONSISTENT-FIELD CONVERGENCE-------------------------------------------- iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -455.81...

Hi, I am just using abinit-7.10.1 to perform calculations using paral_kgb =1 with npkpt=16, npband=4 on a x86_64 cluster (ifort 13.1). The output is like this (the final column is maxfor, in the order of 10 Hartree/bohr!) iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor ETOT 1 -455.7937686770...

Hi, all. I am using Intel fortran compiler v14.0 (composer_xe_2013_sp1.0.080) to compile abinit-7.6.2. It seems to end successfully. However, when I run the tests, those with ixc=11 (e.g. v1/t19) will fail and give error messages as "segmentation fault". When I change ixc from 11 to 1, the...

I encounted the same problem. In my case, setting npband=1 (paral_kgb=0) can solve the problem.

Me too.
Instead, you can use the following webpage:
http://www.abinit.org/downloads/source- ... 1/releases

Hi. I recently installed abinit-7.2.2 and abinit-7.4.1 on our linux cluster with openmpi-1.4.3-intel64-v12.0.4, but I always get the failure message on tests/v2: Case_13 failed Case_18 failed Case_21 failed (too large absolute error : 3.599e-03 , accepted 2.510e-10 ) It seems that these tests have u...

Dear developers, I am recently using abinit-7.0.5 to perform structural relaxation by band parallelization with paral_kgb=1. However, the calculation always become strange after several relaxation steps (iterations): The total energy dramastically increases, the forces go to the order of 1d-1 and fi...

In the Configure script of abinit-6.6.1, atompaw-3.0.1.tar.gz is required, however, the different version, atompaw-3.0.tar.gz, is supplied in the abinit website. It is then necessary to manually download atompaw-3.0.1.tar.gz from the atompaw website.

Regarding the first problem, I have just tested it in the abinit-6.6.1, and the running is OK with symchi = 1.

Hi, all. I have been trying to use the two parameters, gwcomp and gwencomp, to decrease the number of empty states in the GW calculation. I have found that if I set symchi to 1, there will be SIGSEV (11) error after entering the subroutine completechi0_deltapart. The change of symchi from 1 to 0 wil...

Thank you for your suggestion. I have tested it. However, it was shown to be not feasible to compile the source on the computing nodes, because the system is a cross compiling system. Necessary supports for the compiling are only availabe in the front end.

Hi, all. I have to compile ABINIT-6.2.1 on NEC SX-9, a vector supercomputer. Because the machine type of the frond end and the computing nodes are totally different, I was suggested by the system engineer to run the configure script first on the computing node, generating Makefile and then manually ...