HI...
Why abinit doesn't work when i do GW calculations using HGH (Hartwigsen-Goedecker-Hutter) psp??
with regards
Nawzad A.
GW using HGH psp??
Moderators: maryam.azizi, bruneval
Re: GW using HGH psp??
Hi
As far as I know, the HGH psp is for spin-polarized case (nsppol =2) but the GW implemented in Abinit can only deal with the non-spin polarized case (nsppol =1). (Please correct me if this has been changed in the recent version). That is probably why it doesn't work.
Kind regards,
Thanusit
As far as I know, the HGH psp is for spin-polarized case (nsppol =2) but the GW implemented in Abinit can only deal with the non-spin polarized case (nsppol =1). (Please correct me if this has been changed in the recent version). That is probably why it doesn't work.
Kind regards,
Thanusit
Re: GW using HGH psp??
thanusit wrote:Hi
As far as I know, the HGH psp is for spin-polarized case (nsppol =2) but the GW implemented in Abinit can only deal with the non-spin polarized case (nsppol =1). (Please correct me if this has been changed in the recent version). That is probably why it doesn't work.
Kind regards,
Thanusit
It doesn't work Mr. thanusit and this is appear in the end of the log file:
chkinp: machine precision is 2.2204460492503131E-16
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
leave_new : decision taken to exit ...
and this in the output file:
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
... thank u
Re: GW using HGH psp??
1) GW works with spin. I don't know why people keep saying it does not. If you don't know, either check the documentation or refrain from comment, please.
2) the HGH psp are made with spin orbit, but there is no relationship to spin polarization necessarily.
3) We need more information about the error before we can be useful. Please read nettiquette
UPDATE: you are correct that the HGH psp can not be saved to a KSS file, see the following post
viewtopic.php?f=11&t=849
which version of abinit do you have?
Matthieu
2) the HGH psp are made with spin orbit, but there is no relationship to spin polarization necessarily.
3) We need more information about the error before we can be useful. Please read nettiquette
UPDATE: you are correct that the HGH psp can not be saved to a KSS file, see the following post
viewtopic.php?f=11&t=849
which version of abinit do you have?
Matthieu
Matthieu Verstraete
University of Liege, Belgium
University of Liege, Belgium
Re: GW using HGH psp??
Dear Dr. Matthieu
I am sorry that I've messed up the two issues: "the spin orbit" and "spin polarization". It's all my fault. Should I delete my above comment?
Best regards,
Thanusit
I am sorry that I've messed up the two issues: "the spin orbit" and "spin polarization". It's all my fault. Should I delete my above comment?
Best regards,
Thanusit
Re: GW using HGH psp??
Dear Matthieu
I'm using abinit-6.4.3 I make the following actions about the so:
so_typat 2
nspinor 2
I got the this Bug :
wfconv: BUG -
When nspinor2 is 2, nbd2 must be even, while
it is nbd2= 9
What is this mean please?
Nawzad A.
I'm using abinit-6.4.3 I make the following actions about the so:
so_typat 2
nspinor 2
I got the this Bug :
wfconv: BUG -
When nspinor2 is 2, nbd2 must be even, while
it is nbd2= 9
What is this mean please?
Nawzad A.