ABINIT Discussion Forums

Dear developers, After my test, i found the PBE0 calculations are dependent on the choice of the pseudopotential. For example, for the example case v5/t18.in, if we use the supplied pseudopotential, i.e., 28ni.pbe.paw, the calculations can be done. However, if we change the pseudopotential to the ot...

Dear Prof. Zwanziger, Thanks for your helpful reply. In fact, this is the test file which i changed from the example v5/t09.in for the Al system. It is primitive cubic for FCC structure. When i used the small cutoff for plane waves, the errors were still there. The large cut is because that i used t...

Dear developers, Thanks for your attention firstly. When i want to calculate the ground state of a system including the exact exchange term, there is always an error as: segmentation fault occurred. I tried a lot of time to improve the input file, but there is no effect. Would you please help me to ...

Dear Vahid, Thanks for your reply. In fact, i found that the using of nbdblock can not acceleret the speed much. Therefore, i would like to use the KGB parallelation. Recently, i changed the set of my disk system, and use the accesswff = 1, then the calculations can be completed and the speed is acc...

Dear developers, I am running abinit on Tianhe I NUDT. The complier is MPI2 with ifort 10.1, and the parallelation looks like very efficient for SCF calculations. However, when i want to calculate the NSCF and ddk part, some errors accure. Attachments are the input and output files. Could any body t...

Dear users and developers, I am doing some parallel calculations on Tianhe platform recently, but there are always some problems when i tried to do the NSCF calculations. One example of the input file is following: #------------------------# # INPUT FILE FOR ABINIT # # Al - fcc - gamma # #----------...

Dear Vahid Askarpour, Did you try to calculate this conductivity using parallel case? That is to say, in principle, for the first step, calculate the density and wavefunction, we can use parallel calculations to get them with KGB parallelation. Thus, we can add some parameters in the input file: par...

Dear users, I am reading some papers about the properties at high pressures, which are calculated using Couloumbic Pseudopotentials. For example, Recoules et al. calculated the properties of the Hydrogen at the density of 80 g/ccm (PRL 102, 075002 (2009)), and they referred they used Couloumbic Pseu...