[Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[alpa dashora]

Dear Wien2k users,

I wish to incorporate vdW forces in WIEN2k calculation. I have read the
following paper "Computer Physics
Communications
, Volume 182, Issue
8,
August 2011, Pages 1657–1662".

In this paper authors have mentioned that this code can be used with the
WIEN2k code. I have downloaded the noloco code. I didn't found any detail
regarding the use of this code with WIEN2k. Can any body please suggest me
how to use this code with Wien2k?
and at which state of WIEN2k calculation vdW faces will be incorporated.

Thanks in advance.

With regards,

-- 
Alpa Dashora
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Re: [Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[Oleg Rubel]

Dear Alpa,

I looked up at the README file for noloco code and quickly scanned 
trough the paper. It seems that the code is geared towards calculation 
of a vdW contribution to the total energy.


The documentation says that you need *.xsf 3D electron density file as 
an input. According to the post 
(http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html) 
there is a way to save precalculated el. density via XCRYSDEN.


This way you can probably make noloco work for Wien2k. However, will you 
be able to get forces? Probably not. This way you are limited to 
studying of structures with known geometry. Also, the charge density 
integration is performed in real space. It is interesting how the result 
is sensitive to the mesh?


In any case it is an interesting attempt.

Best regards
Oleg

On 10/06/2013 4:58 AM, alpa dashora wrote:

Dear Wien2k users,

I wish to incorporate vdW forces in WIEN2k calculation. I have read the
following paper "Computer Physics Communications
, Volume 182,
Issue 8 ,
August 2011, Pages 1657–1662".

In this paper authors have mentioned that this code can be used with the
WIEN2k code. I have downloaded the noloco code. I didn't found any
detail regarding the use of this code with WIEN2k. Can any body please
suggest me how to use this code with Wien2k?
and at which state of WIEN2k calculation vdW faces will be incorporated.

Thanks in advance.

With regards,

--
Alpa Dashora


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--
Oleg Rubel
Scientist, Thunder Bay Regional Research Institute
Adjunct Professor, Dept Physics, Lakehead University
290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
Phone: +1-807-7663350
Fax: +1-807-3441948
E-mail: oru...@lakeheadu.ca
Homepage: http://www.tbrri.com/~orubel/
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Re: [Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[Peter Blaha]

At the moment you have to do it via xcrysden.
In WIEN2k_13 there will be a simple command which creates the required 
xsf file on the fly.


On 06/10/2013 03:08 PM, Oleg Rubel wrote:

Dear Alpa,

I looked up at the README file for noloco code and quickly scanned
trough the paper. It seems that the code is geared towards calculation
of a vdW contribution to the total energy.

The documentation says that you need *.xsf 3D electron density file as
an input. According to the post
(http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html)
there is a way to save precalculated el. density via XCRYSDEN.

This way you can probably make noloco work for Wien2k. However, will you
be able to get forces? Probably not. This way you are limited to
studying of structures with known geometry. Also, the charge density
integration is performed in real space. It is interesting how the result
is sensitive to the mesh?

In any case it is an interesting attempt.

Best regards
Oleg

On 10/06/2013 4:58 AM, alpa dashora wrote:

Dear Wien2k users,

I wish to incorporate vdW forces in WIEN2k calculation. I have read the
following paper "Computer Physics Communications
, Volume 182,
Issue 8 ,
August 2011, Pages 1657–1662".

In this paper authors have mentioned that this code can be used with the
WIEN2k code. I have downloaded the noloco code. I didn't found any
detail regarding the use of this code with WIEN2k. Can any body please
suggest me how to use this code with Wien2k?
and at which state of WIEN2k calculation vdW faces will be incorporated.

Thanks in advance.

With regards,

--
Alpa Dashora


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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWWW: 
http://info.tuwien.ac.at/theochem/

--
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Re: [Wien] Incorporation of van der Walls forces in WIEN2k calculation using NOLOCO code

[Elias Assmann]

On 06/10/2013 03:08 PM, Oleg Rubel wrote:

The documentation says that you need *.xsf 3D electron density file as
an input. According to the post
(http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07128.html)
there is a way to save precalculated el. density via XCRYSDEN.


Let me mention two things that may help if you want to automate xsf 
creation:



(1) It is not very difficult to script XCrysDen using tcl.  I attach a 
script that I once put together to calculate densities and save them in 
an xsf file semi-automatically (caveat: I had never seen a line of tcl 
before I wrote this).


If I recall correctly (it has been a while), you have to run it as 
‘xcrysden --script wien_density.tcl’.  I think the main reason for me to 
write this (except to start several similar jobs in a simple fashion) 
was that it would run in the background while I continued to use the 
computer.  The problem with vanilla XCrysDen in this regard is that it 
does an update of its status bar every time a ‘lapw5’ process finishes; 
the status window comes into the foreground, and what is worse, if you 
happen to click on a different window at the wrong time, XCrysDen gets 
confused and stops the whole process.  At least, it happens that way on 
my computer.


XCrysDen also includes some tcl scripts in ‘examples/Scripting’.


(2) ‘xsf’ is not a very complicated format.  You could also build your 
xsf file “by hand”.  Maybe ‘wplot2xsf.py’ (distributed as part of 
wien2wannier, ) 
can help as a template.



HTH,

Elias

# 
# Configuration
# 

###
# Select case #
###

set dir $env(PWD)
set struct $dir/[file tail $dir].struct
set xsfname diff_iface.xsf
set ident1 diff_density_iface
set ident2 [file tail $dir]


#
# wnDensity 3D Map - Grid Specification #
#

## Specify Grid Resolution
set use_npoints_p false

# Number of points along one grid segment
set npoints 100

# Resolution in Angstroms/Bohrs
set res .05
set res_unit "Angstroms"
#set res_unit "Bohrs"

## Degree of triCubic Spline Interpolation
set interp_deg 1

## Select Space for Isosurface Evaluation

# Interface part
set a1_marg 0.15; set b1_marg 0.15; set c1_marg -.34
set a2_marg 0.11; set b2_marg 0.15; set c2_marg -.45

# Manually selected space -- deactivated for Wien2k??


#
# wnDensity - Specify Flags #
#

# No. of X/Y/Z shells
set xnsh 1
set ynsh 1
set znsh 1

# Execution Flag
#set exefl ""
set exefl -up
#set exefl -dn

# Density Flag
#set densfl RHO; 	# SCF Density  (RHO)
set densfl DIFF;	# Difference Density  (DIFF)
#set densfl OVER;	# Superposition of Atomic Density  (OVER)

# Spin Flag
#set spinfl NO;  	# only one spin
set spinfl ADD; 	# Total Density  (ADD)
#set spinfl SUB; 	# Spin Density  (SUB)

# Unit Flag
set unitfl ATU; 	# e / a.u.^3
#set unitfl ANG		# e / A^3

# Norm. Flag
set normfl VAL; 	# Valence Density
#set normfl TOT; 	# Total Density

# Debug Flag
set debgfl NODEBUG;	# No Debugging
#set debgfl DEBUG;	# Debugging

# 
# Supporting code -- some xcrysden functions with interactivity
# removed.
# 

proc my_wnDensity3D dir {	# derived from wnDensity2D_or_3D (wnDensity.tcl)
global prop wn

set wn(filehead) [file tail $dir]

if { ! [file isdirectory $dir] } {
	# $dir is not a directory; ERROR
	exit_pr 1
}
set wn(dir) $dir

set wn(lapw5) {x lapw5}
if { $wn(complex) } { set wn(lapw5) {x lapw5 -c} }

#
# this is to prevent inconveniences; otherwise prop is used for CRYSTALXX
#
set prop(type_of_run)   RHF

set wn(done) 0
SetIsoSurfArray
#
# DO NOT ask user what to do: do 3D
#
set wn(plot_dim) 3D
}

proc my_SetIsoGridSpace {title iconname comlist {dim 3D}} {
global periodic isosurf varlist foclist isogrid_space prop \
	dif_isosurf spin_entry isoplane
global use_npoints_p npoints res res_unit interp_deg \
	a1_marg a2_marg b1_marg b2_marg c1_marg c2_marg \
	xnsh ynsh znsh exefl densfl spinfl unitfl normfl debgfl

set varlist {}
set foclist {}

set com1[lindex $comlist 0]
set spinmatch   0
set prop(spin_case) 0
if { ! [info exists prop(spin_prop_list)] } {
	# for WIEN2k this variable doesn't exists
	set prop(spin_prop_list) NONEXISTENT
}

if { $use_npoints_p } {
	set isosurf(res_type) points
	set isosurf(resol_poin) $npoints
} else {
	set isosurf(res_type) angstroms
	set isosurf(resol_ang) $res
}

list set isosurf(mb_angs/bohr) $res_unit

set isosurf(3Dinterpl_degree) $interp_deg
	
set isosurf(spac