Line 38 of ScaleDiag should be:
call dgemm('N', 'N', MAXMIX, MEMORY, MEMORY, 1.D0, Y, MAXMIX, W,
MEMORY, 0.0D0, W2, MAXMIX)
It was "0.0, W2" without the D0, which probably does not matter but is not
right.
Thanks to Pavel Ondračka for finding this one.
--
Professor Laurence Marks
"Resea
Dear Gavin,
Yes, alias berrypi calls berrypi
alias berrypi='/usr/bin/python2.7
/home/kcbhamu/Wien2k_18/SRC_BerryPI/BerryPI/berrypi'
also, berrypi -h worked.
thanks and regards
Bhamu
On Mon, Oct 1, 2018 at 5:42 PM Gavin Abo wrote:
> "which berrypi" returning nothing I believe is fine since it u
"which berrypi" returning nothing I believe is fine since it uses an
alias instead.
Maybe check if the berrypi alias is setup with the terminal command:
alias berrypi
Maybe check that you can call berrypi, for example its help with the
terminal command:
berrypi -h
In WIEN2k 18.2, I think i
The update option asks for one specific SRC_xx.tar file. This means a
cumbersome update of all directories, one by one.
I do not know from which version you want to upgrade, but I would highly
recommend to make a full installation the new version.
Regards
On 10/1/18 1:18 PM, Luc Fruchter w
Hello,
If I:
- extract all modified SRC_XX.tar.gz files in WIENROOT directory,
- run siteconfig_lapw (from any location) and select Update option,
should this automatically update and compile all new SRC_XX folders, and
nothing more is needed ?
Thanks
__
Dear Prof. Oleg,
I just installed the Wien2k_18.2.
I saw one of your reply [1] where you call BerriPI with "which":
when I do the same, I am not getting anything.
My python variables in 'usr/bin' are: python python2
python2.7 python3python3.6 python3.6m python3m
Dear Professor Peter Blaha,
Thank you very much for suggestions! I will follow your suggestion and let
you know.
Regards
Sandeep
On Fri, Sep 28, 2018 at 10:40 PM sandeep Kumar
wrote:
> Dear Professor Peter Blaha and WIEN2k Users,
>
> I am working on the electronic structure of NaCaPO4 but
This core leakage is probably a bit large, even with core superposition
(.lcore)
a) Are you sure that the calculations with E-cut -10 are more expensive
??? The increase should be marginal.
b) Try what happens when O and P spheres are of the same size (reduce O
and increase P) or even swap the
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