Dear Prof. Peter Blaha
I run first a program by using lattice parameter=5.95 and then using its .clm
for next program with lattice parameter=6.08 by the method which you mentioned.
Furthermore I start running the latter program (6.08) without using any
previous .clm file in separate
You might also want to search and read about .stop (to safely stop an
scf cycle before a time limit or scheduled interruption like a power
outage) and -s PROGRAM (to start from a previously good program step if
killed by a time limit or unscheduled interruption) in the WIEN2k
usersguide.
On
Yes. Please think.
---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what
First questions: are both calculations converged or stopped
automatically after 40 cycles ?? Is :DIS comparable and small ?
In magnetic systems (in particular when you use GGA+U ??) it is always
possible to obtain several local-minimum solutions.
Compare your total energies, the lower one
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to change it ?
On Mon, Jul 13, 2015 at 11:33 AM, Laurence Marks l-ma...@northwestern.edu
wrote:
No.
On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote:
Thank you professor L.Marks
I followed your first two points and
Thank you for your suggestions.
On Mon, Jul 13, 2015 at 2:12 PM, Gavin Abo gs...@crimson.ua.edu wrote:
You might also want to search and read about .stop (to safely stop an scf
cycle before a time limit or scheduled interruption like a power outage)
and -s PROGRAM (to start from a previously
On 13.07.2015 14:51, Muhammad Sajjad wrote:
I used the command run_lapw -p -I -i 60 -fc 1. DO I need to
With this command you found a self-consistent solution of a density
functional problem with a certain accuracy - forces accuracy is equal 1.
As you can see the forces in your system are
Thank you Prof. L. Marks
As I am not expert in using Wine2k, please suggest me the change, For me I
can just change convergence criteria like 0.5 instead of 1.
On Mon, Jul 13, 2015 at 1:10 PM, Laurence Marks l-ma...@northwestern.edu
wrote:
Yes. Please think.
---
Professor Laurence Marks
dear users.
I want to find the optimized value of RKmax and k-mesh for a half-metal
compound. The charge convergence of the scf takes very long time and i want to
use the old .clm for new one in finding RKmax or k-mesh process. When i
save_lapw the old program and start new one by the
Nothing is lost when a time limit kills your job.
Usually you can just resubmit the next job (and put -NI into the
run_lapw command).
For a higher k-mesh afterwards:
save_lapw first_mesh
x kgen (with more points)
run_lapw ...
On 07/13/2015 08:00 AM, lokanath patra wrote:
Dear users,
Thank you very much dear Professor Peter Blaha.
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No.
On Jul 13, 2015 4:37 PM, Muhammad Sajjad sajja...@gmail.com wrote:
Thank you professor L.Marks
I followed your first two points and ran calculation. I did not fix the
center of slab but relax the whole structure and the minimized forces are
:FOR001: 1.ATOM 60.004776
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