Dear sir,
No output is showing after using the command "grep -ie error compile.msg".
This is regarding installation of Wien2k 17.1 version on a desktop PC
having core i7 with ubuntu
16.04 operating system, fortran compiler ifort, math libraries MKL.
I have another problem.
I have successfully
Did you notice in the siteconfig script of WIEN2k 18.1 how RP now only
seems to be coded to work for gfortran. For example lines 1334-1342:
if ($FC == "gfortran") then
echo ""
echo " Since you use gfortran you might need to specify
additional libraries."
echo " You have to
Two parts:
a) All the framework Makefile.orig files include either
RP_LIBS = ... $(R_LIBS) ...
or
RP_LIBS = ..._R_LIBS_ ...
Because of this the options for multithreading mkl get used for mpi
versions. In a very simple case (bulk MgO) this made my lapw1_mpi about 3
times slower!
b) Connected
The FAQ page [
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says
you can also use special labels.
Probably, if you set all equivalent atoms as nonequivalent atoms in
StructGen using the special labels it will keep the 2x2x2 supercell that
you see in XCrySDen. However,
Respected P.Blaha,
Thanks for guiding me, i was really not doing it in proper way.
so this time i plotted PDOS in states/Ry and select range
use command
x lapw2 -all 0.69 0.82 -up -so -p
still scf2up file is empty
Bandranges (emin - emax) and occupancy:
Energy to separate low and
At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca and
changed Z.
On Wed, 11 Jul 2018, 7:03 pm Laurence Marks,
wrote:
> As the supercell program tells you when you run it, you have to displace
> an atom or change it's name to prevent the cell being reduced back.
>
> On Wed,
As the supercell program tells you when you run it, you have to displace an
atom or change it's name to prevent the cell being reduced back.
On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam wrote:
> Dear Wien2k users,
> I want create a 2x2x2 supercell of an orthorombic structure.
> Aftercreating
Dear Wien2k users,
I want create a 2x2x2 supercell of an orthorombic structure.
Aftercreating the supercell I copied case_super.struct to case.struct
the ran x nn wich gave me another structure and copied it to the
case.struct file. But when I ran x sgroup it gave me a spacegroup
51_Pmma. If I
As mentioned before, I looked into the code when the first problems were
reported on the mailing list.
And yes, I saw many strange things (like the real*16, which is
completely unnecessary; in fact this code could in principle even use
single precision).
So I'm not too surprised by that and
On Wed, 2018-07-11 at 08:41 +0200, Peter Blaha wrote:
> PES is for valence PES.
> Ti 3s and 3p are "core" states (from the chemists point of view).
>
> You should specify the PDOS as I said before: Use
>
> configure_int
>
> total
> 1 s,d
> 2 s,p
>
> Regards
Thanks, it seems I misunderstood
I've been able to reproduce the problem with gfortran, and also made a
fix, which according to my tests seems to work.
Please try the attached jacdavblock.F file.
This fix is not necessary if ifort is used, but should not harm either.
Regards
On 07/10/2018 02:11 PM, Pavel Ondračka wrote:
PES is for valence PES.
Ti 3s and 3p are "core" states (from the chemists point of view).
You should specify the PDOS as I said before: Use
configure_int
total
1 s,d
2 s,p
Regards
Am 10.07.2018 um 22:48 schrieb Pavel Ondračka:
-- Původní e-mail --
Od: Peter Blaha
Komu:
You have to plot the PDOS in Ry (not in eV !!) and take the energy
range from there.
You cannot plot the DOS in eV and convert this energy scale to Ry, since
this is a shifted energy scale with EF=0 eV.
Am 11.07.2018 um 02:31 schrieb BUSHRA SABIR:
Reapected P.Blaha, Gavin abo and wien2k
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