Your procedure is fine, at least for semilocal potentials (LDA, GGA).
V-coul is much larger near the atomic cores, but far from the nucleii in
the interstitial region Vxc and Vcoul have the same order of magnitude.
Only one word of warning: For a hybid-functional like B3PW91, there is
an addi
See below for my comments.
I am running my job on remote server with 2 nodes with multi cores.
scf was conversed successfully.
I have few basic questions:
1. Is it possible to run all further calculation on a single PC/laptop
using previous server files? I think no.
The answer should be "ma
Dear Prof Blaha and Wien2k user community
I am running my job on remote server with 2 nodes with multi cores.
scf was conversed successfully.
I have few basic questions:
1. Is it possible to run all further calculation on a single PC/laptop
using previous server files? I think no. (For example,
Dear Wien2k authors and users
I’m interested to calculate total, Coulomb, and XC potential using wien2k
code. I performed the scf calculations using B3PW91 with alpha=0.2 using
following command:
runsp_lapw -p -so -eece -in1ef -i 900 -cc 0.1
Then I used lapw5 to calculate the potentials usin
Dear wien2k Users,
I just discovered a bug in BerryPI that could affect calculations of the ionic
charge and ionic polarization. The symptoms are appearance of a wrong valence
charge in the table of ionic polarization.
CALCULATION OF IONIC POLARIZATION
==
Sorry, it took some time to find time for debugging.
symmetso.f had a couple of accuracy issues whach made it working for the
unrelaxed structure (because there some positions are exactly 0.0 or
0.5), while in the relaxed structure they are very slightly modified.
Anyway, the fix is simple a
Dear Prof blaha and all
my problem is now resolved.
Thanks
*Dr. K. C. Bhamu(UGC-Dr. D.
S. Kothari Postdoc Fellow)Department of PhysicsGoa University, Goa-403
206IndiaMob. No. +91-9975238952*
On Wed, Feb 17, 2016 at 1:45 PM, Dr. K. C. Bhamu
When you do a parallel calculation you have to add-p to spaghetti
x spaghetti -p
-
I guess the problem for lapw2 occurred when you resubmitted another
batch job (without x lapw1 -p -band).
This is clear, because only the lapw1 step creates suitable .machine*
an
One more thing:
When I checked the output file of x lapw2 -band then I got the following
massage:
running lapw2 in parallel mode
calculating QTL's from parallel vectors
ssh: connect to host nid01520 port: Connection refused^M
lines are repeatitativelly written here for around 50times for thi
Dear Wien2k Prof Blaha and Gavin
I ran my job on remote server using two nodes (64 cores).
Everything went fine till" x lapw2 -p -band -qtl (checked with cat *.error).
I inserted :FER into case.insp
Then I ran x spaghetti and the following error occured:
ERROR IN OPENING UNIT: 7
Dear Prof. Fecher,Thanks for reply.I know FORTRAN as i can write some
programs.Yes. it is clear that mini calls haupt subroutine and haupt calls
..But, I would like to know background of them.Why we call this
program/subroutine and what this program do.
Sincerely,Amir _
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