ABINIT Discussion Forums

Dear ABINITers, I am constantly having problems running ABINIT on the Cray XT 5 platform (Swiss National Supercomputing Centre, CSCS). Does any have a set of built / compiler options / slurm job scripts that work? Does anyone run ABINIT on Rosa at CSCS (Switzerland)? More precisely one specific prob...

Dear ABINITers, running a ground-state calculation I received the following error message: lib-4205 : UNRECOVERABLE library error Unable to find error message (check NLSPATH, file lib.cat) How can I get around this problem? I attached the corresponding input and log files. Best regards, Martin Physi...

Dear ABINITers, I have compiled ABINIT 6.6.3 using Intel compilers, MKL, and Intel MPI. When I now try to run an input file that used to work correctly with version 6.0.3 on a different machine, I get segmentation faults in the last step of the GW run. As the calculation is performed in a spin-polar...

Dear ABINITers, I would like to plot both an ultrasoft pseudopotential (given in atomic data files for the ABINIT PAW run), and a norm-conserving PP. Meant is a plot potential energy vs. radial coordinate in arbitrary units for purely illustrative purposes. Is there a simple way to do this? Happy Ne...

Yes, which is consistent with the published results. Is it necessary to use nsppol=2 every time one has an odd number of electrons in the cell?

Martin

I tried a spin-polarized calculation (nsppol=2), using occopt=1 to get a semiconductor, for charged supercells of odd charge, e.g. +1, and it worked.

Best,
M.

I did not find any inconsistent parameters in your input file. Actually, the success of the GS and KSS calculations indicate that they work fine. To figure out the cause, maybe you can try to calculate a system with 2 positive charges. I just ran the calculation with charge +2. Same error. Any othe...

Dear Guangfu Luo, thanks for the immediate reply. No, I do not get any errors for the neutral cell. In the neutral case I only set nband; there is no need to set occopt , occ , or charge in that case. Question: What additional input variables do I have to set, when switching from a neutral cell to a...

Dear ABINITers, I tried to perform charged (super)cell calculations, but I end up with the following error msg m_ebands.F90:1460:ERROR Too large difference in no. of electrons:, Expected= 761.00 Calculated= 0.00 I have attached the input and log files. Guess I used the nband/oocopt/occ/charge parame...

Thanks Matthieu! the simplest would be a non-self consistent band structure calculation (as in the tutorials) with just a few k-points around gamma in the directions you are interested in. Is there a way to combine this with GW or does one have to use interpolation techniques? Are there any tutorial...

Dear ABINITers, is there a way to directly calculate the effective mass with ABINIT? A naïve approach would be to fit a curve (locally: 2nd order polynomial) to the band structure and take the second derivative. Does this work? How can I get the band structure, e.g. near Gamma, with sufficient accur...

Dear ABINITERs, I am planning to perform a convergence study for a t-ZrO2 unit cell and several defect supercells (up to 96 atoms). Acc. to the first ABINIT tutorial on GW the following steps are to be taken [parameter(s)]: 1. Fully converged LDA/ or PAW ground state calculation [ecut, pawecutdg], i...

Dear ABINITers, I would like to automize the convergence study with respect to k points. I would also like ABINIT to choose the best grid for a given precision, controlled by ONE parameter like kptrlen. The problem is that the k-point grid must contain gamma, in order to be able to calculate the GW ...

Dear ABINIT users and developers, I am wondering wether it is possible to improve performance using external math libraries . A first trial lead to a 3 percent slower version. Which math libraries are "recommended"? What about FFTW ? I attached the current configuration (platform Linux/SGI...

Dear ABINIT users and developers, I would like to optimize the parallel built of ABINIT on the following platforms: Linux/ia64: SGI Altix - Intel Intanium Linux/x86_64: AMD Opteron I attached the current built information (ia64 case). Which compiler would you recommend to use? What about LAPACK libr...

Hello, I need to compile Abinit under Windows, in order to be able to use a Windows server for my calculations. The preferred way would be, to use Visual Studio 2008 (VS) and the Intel Compilers version 11.1. When opening the Abinit src directory in VS as a "project from existing code", an...