[Wien] regarding 2Doptimization

2017-03-20 Thread Dr. K. C. Bhamu 
Dear Wien2k users,

I am optimizing a case for FM structure on 32 cores (two nodes). My job was
hangged after optimizing the structure for

vol_-15.0, vol_-10.0, vol_-5.0,  vol_-0.0, vol_5.0

and few scf steps for vol_10.

Now I wanted to run the case from the last point from where it was stopped
(from vol_5).
I know that if I use -NI switch at the end of the runsp_lapw . script
then it should start from the point where it was stopped.
But, in my case it starting from vol_-10 instead of vol_5.

Please suggest me what mistake I am doing.

My opimize.job file is below:

#!/bin/csh -f
 #   Modify this script according to your needs:
 #  switches in run_lapw or runsp_lapw,
 #  spin-polarization (change run_lapw to runsp_lapw)
 #  modify the   save_lapwcommand

 if (-e case.clmsum &&  ! -z case.clmsum) then
   x dstart -super -p
 endif
 if (-e case.clmup &&  ! -z case.clmup) then
   x dstart -super -up  -p
   x dstart -super -dn  -p
 endif

foreach i ( \
   case_vol_-15.0  \
   case_vol_-10.0  \
   case_vol__-5.0  \
   case_vol___0.0  \
   case_vol___5.0  \
   case_vol__10.0  \
 )

 rm case.struct  # NFS-bug
 cp  ${i}.struct case.struct

 # Please uncomment and adapt any of the lines below according to your
needs
 # if you have a previous optimize-run:
 #  cp  ${i}_default.clmsum case.clmsum   >>> I aslo tried to uncomment the
these lines (once for non FM and then in another test for FM case) but
nothing has change.
 #   cp  ${i}_default.clmup case.clmup
 #   cp  ${i}_default.clmdn case.clmdn
 # if you want to start with dstart:
 #x dstart  -p
 #x dstart -up  -p
 #x dstart -dn  -p
 # recommended default method: use charge extrapolation
 clmextrapol_lapw
 if (-e case.clmup &&  ! -z case.clmup) then
 clmextrapol_lapw -up
 clmextrapol_lapw -dn
 endif

 # modify the run_lapw command below
 # (parallel, convergence, iter.diag, MSR1a minimization,...)  or
 # comment the run_lapw line and activate spinpolarization

 #runsp_lapw -ec 0.0001

 #min -I -j "run_lapw -I -fc 1.0 -i 40 "

 min -I -j 'runsp_lapw -p -ec 0.0001 -fc 2 -i 100 -NI'

 set stat = $status
 if ($stat) then
echo "ERROR status in" $i
exit 1
 endif
 # Typically one would change below:  default --> pbe_1000k_rkm7
 save_lapw -f ${i}_default
 #save_lapw  -f -d XXX ${i}
 end


Regards
Bhamu
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[Wien] some basic queries

2017-03-20 Thread Dr. K. C. Bhamu 
Dear Wien2k users

1.
I am doing initialisation in batch mode with default parameters without any
error/warning.

I want to updated Gmax and R-MT*K-MAX after initialisation.

Could you please confirm whether I need to redo the initialisation with
updated parameters or I can proceed without initialisation with updated
parameters?

2.

When we report results in the paper, we report upto maximun 3rd digit after
fraction.
My query is that, if the number in any property (band Gap, Fermi Ene,
dielectric constant, etc.) is not useful after 3rd digit (as we do not
report after it) then upto what accuracy we need to to run scf for -ec and
-cc? Is the number -ec 0.0001 and -cc 0.0001 okay?


3. I am running a case of ternary compound (CdCo2O4) for FM calculation. I
am doing vol optimisation with rmt 7% reduction and -fc is 2 and Gmax is 16.
In this case forces are not conversing, the forces are oscillating between
~160 to ~200 mRd au^-1.
What should I do so that I can get forces less that 2 mRd au^-1?

Looking forward for a prompt reply.

Sincerely
Bhamu
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Re: [Wien] How to estimate the value of Ueff using LDA + U

2017-03-20 Thread Fecher, Gerhard 
The answer does not change

==> !!! or use on the Wien2k webpage the section "registered users"; 
WIEN2k-Textbooks: Notes about constraint LDA calculations to determine U by G. 
Madsen and P. Novak
that explains how to do it.

.. or you may read the papers of many authors including me for critical reviews 
(too many to name them here, just use google scholar or web of science to 
search)

For Heusler compounds consisting only of transition and main group metals it 
does not make sense to use LDA+U (there is only one exception).
 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User 
[wien2k.u...@gmail.com]
Gesendet: Montag, 20. März 2017 12:55
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] How to estimate the value of Ueff using LDA + U

Thank you Dr. Gerhard H. Fecher for your answer but how to estimate Ueff in the 
case where I have no experimental value.

2017-03-20 10:35 GMT+01:00 Wien2k User 
>:
Dear Wien2k users,

How to estimate the value of Ueff using LDA + U a heusler compound.

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Re: [Wien] How to estimate the value of Ueff using LDA + U

2017-03-20 Thread Wien2k User 
Thank you Dr. Gerhard H. Fecher for your answer but how to estimate Ueff in
the case where I have no experimental value.

2017-03-20 10:35 GMT+01:00 Wien2k User :

> Dear Wien2k users,
>
> How to estimate the value of Ueff using LDA + U a heusler compound.
>
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Re: [Wien] How to estimate the value of Ueff using LDA + U

2017-03-20 Thread Fecher, Gerhard 
For Gd you may use the value suggested by the template,
for other elements with partially filled 4f or 5f shells (rare earth and 
actinides) you may have to cross check with experimental values of the measured 
4f/5f photoelectron spectra 
(vary U to see that the f binding energy corresponds to the experiment, you may 
need to use spin-orbit interaction),
or use on the Wien2k webpage the section "registered users"; WIEN2k-Textbooks: 
Notes about constraint LDA calculations to determine U by G. Madsen and P. 
Novak 
that explains how to do it.

.. or you may read the papers of many authors including me for critical reviews 
(too many to name them here, just use google scholar or web of science to 
search)

For Heusler compounds consisting only of transition and main group metals it 
does not make sense to use LDA+U (there is only one exception).
 
Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User 
[wien2k.u...@gmail.com]
Gesendet: Montag, 20. März 2017 10:35
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] How to estimate the value of Ueff using LDA + U

Dear Wien2k users,

How to estimate the value of Ueff using LDA + U a heusler compound.
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[Wien] How to estimate the value of Ueff using LDA + U

2017-03-20 Thread Wien2k User 
Dear Wien2k users,

How to estimate the value of Ueff using LDA + U a heusler compound.
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