n.ac.at
Datum: 10. 7. 2018 22:01:12
Předmět: Re: [Wien] compilation problems in the new pes module
I guess your case.int (and thus the dos files) is wrong.
This is definitely possible ;-)
The output says:
Valence orbitals according to periodic table data:
Ti4s3d
O 2s2p
7.2018 um 22:48 schrieb Pavel Ondračka:
> > -- Původní e-mail --
> > Od: Peter Blaha
> > Komu: wien@zeus.theochem.tuwien.ac.at
> > Datum: 10. 7. 2018 22:01:12
> > Předmět: Re: [Wien] compilation problems in the new pes module
> >
> >
&g
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 10. 7. 2018 22:01:12
Předmět: Re: [Wien] compilation problems in the new pes module
I guess your case.int (and thus the dos files) is wrong.
This is definitely possible ;-)
The output says:
Valence orbitals according to periodic
-- Původní e-mail --
Od: Peter Blaha
Komu: wien@zeus.theochem.tuwien.ac.at
Datum: 10. 7. 2018 22:01:12
Předmět: Re: [Wien] compilation problems in the new pes module
"I guess your case.int (and thus the dos files) is wrong."
This is definitely possible ;-)
"
I guess your case.int (and thus the dos files) is wrong.
The output says:
Valence orbitals according to periodic table data:
Ti4s3d
O 2s2p
so we need the Ti 4s and 3d PDOS and O 2s,2p PDOS (and the total DOS)
You always have to define the "chemical valence orbitals", but not all
possible
So after applying the suggested compilation fixes (+ the one
uninitialized variable fix suggested later) I started to test the pes
program. My testcase was simple anatase TiO2. The program finishes
fine, however the spectrum is strange (looks like the Ti3p peak is
almost invisible). So I run with
Thank's for this.
When you run pes compiled with -C, you will notice an uninitialized
variable, which should be removed .
optimize_charge.f:
! bndstep = bndstep+0.01
bndstep = +0.01
On 07/10/2018 12:57 PM, Pavel Ondračka wrote:
Thanks for the fixes, the code
Thanks for the fixes, the code compiles now. I've prepared a patch so
that other users don't have to patch by hand, and also for Gavin if he
continues the great work of collecting fixes in his repo. Copy to the
SRC_pes folder and apply with patch -p1 < pes-patch.txt
Best regards
Pavel
On Tue,
Thanks for the report. See inlined comments.
PS: Unfortunately, when I looked into the code, I saw it is in terrible
shape. It mixes real*4 up to real*16 variables randomly and has a couple
of unclear things in it (for instance just before calling spline
Peter Blaha
I'm interested in
Dear Wien2k mailing list,
I'm interested in the new pes module. Unfortunately, the compilation of
the module faces some problems with gfortran, specifically:
-
pes.f:114:19:
read (*,'(I)') database
1
Error: Nonnegative width required in format string at
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