Search found 8 matches

by Hola
Mon Oct 21, 2019 11:34 pm
Forum: Post-processing Tools
Topic: The Unit for isovalue in cut3d [SOLVED]
Replies: 4
Views: 3506

Re: The Unit for isovalue in cut3d [SOLVED]

Hi everyone,

gmatteo wrote:Yes, the density is in electrons/Bohr^3 (the same units used internally in the code).

We we refer to "electrons", do we refer to the number of electrons or to the amount
of electronic charge in coulomb ? What is the unit of "electrons" ?

Best regards.
by Hola
Mon Oct 07, 2019 3:17 pm
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 2595

Re: DFPT phonon with soc problem:rhoijim must be allocated!

Hello Eric, I want to do a DFPT calculation with a PAW pseudopotential (for calculating phonon spectra). With the latest version of abinit (8.10.3), I should mentionne in the input file pawxcdev 0, otherwise the calculation crash. With an older version of abinit (8.8.3), installed in a supercomputer...
by Hola
Thu Aug 29, 2019 12:56 am
Forum: Input file
Topic: Changing the orientation of the unit cell
Replies: 2
Views: 318

Re: Changing the orientation of the unit cell

Dear Eric, Thank you for your response. In the Abinit tutorial n°4, to determine the (100) surface energy of the FCC Aluminium, they first change the orientation of the cell by defining a supercell with new primitive vectors : rprim 0.5 -0.5 0.0 # These values will define a cell with two atoms, 0.5 ...
by Hola
Mon Jul 22, 2019 8:20 pm
Forum: Input file
Topic: Changing the orientation of the unit cell
Replies: 2
Views: 318

Changing the orientation of the unit cell

Dear all, I am studying bulk materials, a FCC and a BCC one. For both, I considered a conventional unit cell rprim 1 0 0 0 1 0 0 0 1 For the FCC, I have 4 atoms with xred 0.0 0.0 0.0 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 and for the BCC I have 2 atoms with xred 0.0 0.0 0.0 0.5 0.5 0.5 I want to change...
by Hola
Wed Jan 30, 2019 5:13 pm
Forum: Input file
Topic: FCC and BCC non primitive unit cell
Replies: 1
Views: 472

FCC and BCC non primitive unit cell

Hi everyone, I want to define a FCC (and BCC) structure in my input file using a non primitive unit cell with rprim 1 0 0 0 1 0 0 0 1 For the FCC structure I used 4 atoms with xred : xred 0.0 0.0 0.0 0.5 0.0 0.5 0.5 0.5 0.0 0.0 0.5 0.5 For the BCC structure I defined two atoms with xred 0.0 0.0 0.0 ...
by Hola
Wed Nov 07, 2018 5:45 pm
Forum: Post-processing Tools
Topic: Conversion of default unit of DOS to states/eV [SOLVED]
Replies: 4
Views: 2894

Re: Conversion of default unit of DOS to states/eV [SOLVED]

Dear all, I have the same doubt for the conversion of the DOS. Dear Seba, electrons means "states" 1 Hartree = 27.118 eV Just multiply the x axis by 27.2118 and divide the y axis by 27.2118 I am not sure that electrons means states. In one state, you can put two electrons : one with a spin...
by Hola
Tue Apr 03, 2018 12:01 pm
Forum: Pseudopotentials and PAW datasets
Topic: MettaGGA functionals and associated pseudopotentials
Replies: 0
Views: 802

MettaGGA functionals and associated pseudopotentials

Dear all, In Abinit, it's possible to use a meta_gga functional for the exchange correlation term. This can be chosen with the ixc variable. However I didn't find the pseudopotentials associated with the different meta_gga functionals. Does anyone know a library with different meta_gga pseudopotenti...
by Hola
Thu Mar 29, 2018 11:07 am
Forum: Input file
Topic: xcart error, can't read floating point variable from string
Replies: 3
Views: 729

Re: xcart error, can't read floating point variable from str

Hello everyone, I have the same problem with RPRIM. I get this error message : " inread : ERROR - Attempted to read ndig=9 floating point digits, from string(1:ndig) SQRT(3)/2, to initialize a floating variable. inarray : An error occurred reading data for keyword " RPRIM", looking fo...