Mayuri Vaghela, Please do not contaminate the thread with new/different questions!
Create your own thread. []'s, Camps On Wed, Feb 17, 2016 at 3:53 AM, Mayuri Vaghela <mayurivaghel...@gmail.com> wrote: > Hi every body, > i got below error when i run calculation. > "Error in Cholesky factorisation in cdiag > ERROR STOP from Node: 0" > please help me. i am attaching my input file with this mail. > > > On Wed, Feb 17, 2016 at 5:26 AM, I. Camps <ica...@gmail.com> wrote: > >> Hello Ticu, >> >> You have to generate your own vdW-DFT pseudos. >> >> What I did: >> - Download any INP (LDA or GGA) file from the SIESTA pseudos database for >> your atoms, >> - Change the head of the INP file and put the corresponding code for your >> desired flavor of vdW-DFT functional (the codes for each functional type >> and the place in the INP file you can find in the ATOM manual), >> - Generate the pseudo using the ATOM program (comes with SIESTA and >> should be compiled separately with the same arch.file), >> - Test the generated pseudo with the scripts that come with SIESTA. >> >> >> []'s, >> >> Camps >> >> On Tue, Feb 16, 2016 at 9:10 PM, ticu Cubot <ticucu...@gmail.com> wrote: >> >>> Hi Everybody! >>> >>> Because the manual of newly released 4.0b-485 does not address this >>> point, I would like to ask you: are the ABINIT pseudopotentials suitable >>> for vdW-DFT calculations and, if so, which flavour (_lda, _gga)? >>> >>> Many thanks, >>> ticu >>> >> >> >
