[Pw_forum] nscf run of GGA+U
project way
project.way95 at gmail.com
Tue Feb 28 22:28:47 CET 2017
here are scf and nscf codes
regards
On Tue, Feb 28, 2017 at 8:25 PM, project way <project.way95 at gmail.com>
wrote:
> On 2/28/17, project way <project.way95 at gmail.com> wrote:
> > Hello
> > Dear QE developers and users
> >
> > Im using QE-5.3.0 on ubuntu. I have been running my code using GGA+U
> > and I used the U values of an article. the scf calculation was done
> > without any problem but just in nscf calculations it seems that nscf
> > program can not read U values and the following error was appeared:
> >
> > Error in routine read_rho_general (1):
> > Reading ldaU ns
> >
> > thanks everyone who can help.
> >
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170301/b3118f6f/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zno.scf.in
Type: application/octet-stream
Size: 942 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170301/b3118f6f/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: zno.nscf.in
Type: application/octet-stream
Size: 1024 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20170301/b3118f6f/attachment-0001.obj>
More information about the users
mailing list