Re: [SIESTA-L] Pseudopotentials for vdW-DFT
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 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 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 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 >>> >> >> >
Re: [SIESTA-L] Pseudopotentials for vdW-DFT
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 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 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 >> > > HgTe.fdf Description: Binary data
Re: [SIESTA-L] Pseudopotentials for vdW-DFT
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 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 >
[SIESTA-L] Pseudopotentials for vdW-DFT
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
