Dear all,
I have run into a situation where projwfc.x crashes with error
On entry to ZHEEV parameter number 5 had an illegal value
This issue was reported about a year ago, but the poster never followed
through with more information. I have tracked the error down to the
basis::natomwfc variab
On Tue, Jun 30, 2015 at 3:40 PM, Jure Varlec wrote:
> I have run into a situation where projwfc.x crashes with error
>
> On entry to ZHEEV parameter number 5 had an illegal value
>
> [...] I have tracked the error down to the basis::natomwfc variable, which
> for some reason is zero
it is (
On Tue, 30 Jun 2015 17:04:50 +0200
Paolo Giannozzi wrote:
> it is (I guess but I am quite sure) for a very specific reason: there
> are no atomic wavefunctions. These are read from pseudopotential
> files, but not all PP files contain them. Most computations do not
> use, or anyway do not require,
As a quick-and-dirty solution, you can "borrow" atomic wavefunctions from a
different but similar pseudopotential. You need to tweak the UPF file,
setting the correct number of wavefunctions.
Paolo
On Tue, Jun 30, 2015 at 5:56 PM, Jure Varlec wrote:
> On Tue, 30 Jun 2015 17:04:50 +0200
> Paolo
