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Re:Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation
Chronological Thread
- From: Chol-Jun Yu <yucj@ghi.rwth-aachen.de>
- To: Masayoshi Mikami <mmikami@rc.m-kagaku.co.jp>
- Cc: "[abinit-forum]" <forum@abinit.org>
- Subject: Re:Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation
- Date: Fri, 27 Oct 2006 20:00:24 +0200
- Organization: CME, RWTH Aachen
Dear Mr. Masayoshi Mikami,
I would like to thank you very much for your kind help. To be frank, it seems
that I don't know the capabilities of ABINIT pakage well. I didn't think
ABINIT can treat the VCA, that is, alchemical atoms. Thanks to your
instruction, I could know about that.
However, the structure optimization for PZT single crystal is different from
my expect. Firstly, with the FHI pseudopotentials (both GGA and LDA) the
process did not succeed. Next, with pspcod=1 pseudopotentials (*.pspnc) the
result is very different from the average lattice constant. I have attatched
the output file.
So I am going to continue my trying, which uses the pseudopotentials of the
virtual pseudo atom. At this time I can treat the decimal fraction atomic
number but I can confirm that ABINIT also can treat the decimal atomic
number, thanks to your information.
Thank you again for your kind help.
With best regards,
Yu.
On Friday, 27. October 2006 11:17, Masayoshi Mikami wrote:
> Dear Yu,
>
> We have little information about your crystal model,
> so my reply may be rather general ... In principle,
> the VCA should be applied for chemically similar ions,
> typically, Sr and Ba etc. I heard that someone VCA applied
> to "Zn and Mg" for "Zn_1-x Mg_x O" -- and it failed --.
> It is quite understandable; Zn (with d shallow core) and
> Mg (without d) are not similar at all.
> Thus, we should not use the VCA for heterovalent ions in general.
>
> Yet, I come to think that the VCA for heterovalent ions might work
> for some limited cases. One **weird** example ;-) is,
> http://dx.doi.org/10.1002/pssa.200669547
> Here I used ABINIT. Kindly read the above paper for details.
> In this case, an artificial cation (Z=13.5, ionic charge=+3.5
> as the simple average of Al3+ and Si4+) was treated in the VCA
> implemented in the ABINIT.
> However, I should reiterate that this kind of "luck" may not be
> expected for any kinds of heterovalent solid solutions, in general.
> One should start from some supercells with assumptions of
> the (positional) configuration of heterovalent ions. (I did them first.)
>
> About the VCA implementation, the following paper may be referred:
> Ph. Ghosez et al., AIP Conf. Proc. 535, 102 (2000)
> (You can find papers on typical VCA implementations by Google/
> Google Scholar). There are several ways of averaging.
> ABINIT gives just pseudopotential-averaging.
> Profl Andrew Rappe's Group has other implementations,
> i.e. eigenvalue/eigenfunction-averaging...
> (if I remember correctly... please check their papers on PRB.)
>
> In ABINIT,
> VCA Examples can be found in Test_v3/t90-t95 of v.4.6.5,
> or, tests/v3/Input/t90-t95 of v.5.2.3. You might want to
> see the "deliberately unphysical example" in v3/t95;
> the reference output is archived in the ABINIT src.tar.gz ball.
> you will see "how the values are averaged."
>
> Hope this helps & Good luck (indeed),
> Masayoshi
>
> On 2006/10/26, at 0:14, Chol-Jun Yu wrote:
> > Dear ABINIT users,
> >
> > recently I am interested in solid solutions. I decided to use the
> > VCA method.
> > So I generated the pseudopotential of the virtual atom, composed of
> > the
> > component atoms, using fhi98PP software. Then, when I use it in
> > order to
> > calculate the property of the solid solution in ABINIT, there is a
> > problem.
> >
> > Is it possible if the atomic number is a decimal fraction?
> > At this time, how can be estimated the Ewald energy, atomic mass,
> > number of
> > bands in ABINIT?
> >
> > Best regards,
> >
> > Yu.
> > --
> >
> > Computational Materials Engineering(CME)
> > Center for Computational Engineering Science(CCES)
> > Institute of Mineral Engineering(GHI)
> > RWTH Aachen
> > Mauerstrasse 5
> > D-52064 Aachen, Germany
> > Tel: ++49 241 80 94969
> > Fax: ++49 241 80 92271
> > e-mail: yucj@ghi.rwth-aachen.de
> > homepage: http://www.ghi.rwth-aachen.de/www/
.Version 5.2.3 of ABINIT
.(sequential version, prepared for a i686_linux_g95 computer)
Copyright (C) 1998-2006 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see
~abinit/doc/developers/contributors.
Please read ~abinit/doc/users/acknowledgments.html for suggested
acknowledgments of the ABINIT effort.
For more information, see http://www.abinit.org .
.Starting date : Fri 27 Oct 2006.
- input file -> PZT_0.5_OptLat.in
- output file -> PZT_0.5_OptLat.out
- root for input files -> PZT_0.5_OptLati
- root for output files -> PZT_0.5_OptLato
Symmetries : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 3 ixc =
1
lmnmax = 4 lnmax = 4 mband = 14 mffmem =
1
P mgfft = 36 mkmem = 4 mpssoang= 3 mpw =
1400
mqgrid = 3001 natom = 5 nfft = 46656 nkpt =
4
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 48 n1xccc = 2501 ntypat = 3 occopt =
1
================================================================================
P This job should need less than 10.814 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.198 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 7.8560000000E+00 7.8560000000E+00 7.8560000000E+00 Bohr
amu 2.07200000E+02 1.59994000E+01 6.95520000E+01
diemac 3.00000000E+00
dilatmx 1.10000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
getden -1
getwfk -1
ionmov 2
iscf 3
istwfk 2 3 7 9
kpt 0.00000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 1.57120000E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 2
mixalch 5.00000000E-01 5.00000000E-01
P mkmem 4
natom 5
nband 14
ngfft 36 36 36
nkpt 4
npsp 4
nstep 50
nsym 48
ntime 50
ntypalch 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
optcell 1
prtden 1
prtvol 3
spgroup 221
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
toldfe 1.00000000E-10 Hartree
tolmxf 5.00000000E-06
typat 1 2 2 2 3
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
2.0786080840E+00 2.0786080840E+00 0.0000000000E-01
0.0000000000E-01 2.0786080840E+00 2.0786080840E+00
2.0786080840E+00 0.0000000000E-01 2.0786080840E+00
2.0786080840E+00 2.0786080840E+00 2.0786080840E+00
xcart 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
3.9280000000E+00 3.9280000000E+00 0.0000000000E-01
0.0000000000E-01 3.9280000000E+00 3.9280000000E+00
3.9280000000E+00 0.0000000000E-01 3.9280000000E+00
3.9280000000E+00 3.9280000000E+00 3.9280000000E+00
xred 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E-01
0.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
ziontypat 4.00000000E+00 6.00000000E+00 4.00000000E+00
znucl 82.00000 8.00000 40.00000 22.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 7.8560000 0.0000000 0.0000000 G(1)= 0.1272912 0.0000000
0.0000000
R(2)= 0.0000000 7.8560000 0.0000000 G(2)= 0.0000000 0.1272912
0.0000000
R(3)= 0.0000000 0.0000000 7.8560000 G(3)= 0.0000000 0.0000000
0.1272912
Unit cell volume ucvol= 4.8484668E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.200 => boxcut(ratio)= 2.06932
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is
../../PseudoPotentials/82Lead-Pb/82pb.4.pspnc
- pspatm: opening atomic psp file
../../PseudoPotentials/82Lead-Pb/82pb.4.pspnc
Troullier-Martins psp for element Pb Thu Oct 27 17:59:53 EDT 1994
82.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 10.134 14.934 0 1.9266159 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 4.151 6.482 1 2.3827805 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 0.951 1.465 1 3.9285604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
3.27471883846610 0.11602098734807 3.55554021522496
rchrg,fchrg,qchrg
pspatm: epsatm= 44.79339401
--- l ekb(1:nproj) -->
1 0.773584
2 0.437728
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is ../../PseudoPotentials/8Oxygen/8o.6.pspnc
- pspatm: opening atomic psp file ../../PseudoPotentials/8Oxygen/8o.6.pspnc
Troullier-Martins psp for element O Thu Oct 27 17:29:57 EDT 1994
8.00000 6.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.480 16.893 1 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 20.911 28.075 0 1.4482335 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
0.56990156784787 3.95561236318184 0.63894027514378
rchrg,fchrg,qchrg
pspatm: epsatm= 1.57752239
--- l ekb(1:nproj) -->
0 5.670783
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is
../../PseudoPotentials/40Zirconium/40zr.4.pspnc
- pspatm: opening atomic psp file
../../PseudoPotentials/40Zirconium/40zr.4.pspnc
Troullier-Martins psp for element Zr Thu Oct 27 17:39:38 EDT 1994
40.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.092 6.343 0 2.8182005 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 1.621 2.683 1 3.3994115 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 9.141 12.169 1 2.5183299 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
3.37554947056294 0.06892241504968 2.31334764184227
rchrg,fchrg,qchrg
pspatm: epsatm= 88.53260037
--- l ekb(1:nproj) -->
1 0.374521
2 -3.557068
pspatm: atomic psp has been read and splines computed
- pspini: atom type 4 psp file is
../../PseudoPotentials/22Titanium/22ti.4.pspnc
- pspatm: opening atomic psp file
../../PseudoPotentials/22Titanium/22ti.4.pspnc
Troullier-Martins psp for element Ti Thu Oct 27 17:33:40 EDT 1994
22.00000 4.00000 940714 znucl, zion, pspdat
1 1 2 0 2001 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0 5.166 8.509 0 2.4203472 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
1 2.285 3.944 1 2.9934301 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2 20.947 27.069 1 1.9326638 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2,
epsatm
2.82741504495369 0.09256629068341 1.82586447305099
rchrg,fchrg,qchrg
pspatm: epsatm= 66.67453488
--- l ekb(1:nproj) -->
1 0.915537
2 -8.015692
pspatm: atomic psp has been read and splines computed
3.30536775E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 14 bands with npw= 1389 for ikpt= 1
P newkpt: treating 14 bands with npw= 1381 for ikpt= 2
P newkpt: treating 14 bands with npw= 1376 for ikpt= 3
P newkpt: treating 14 bands with npw= 1400 for ikpt= 4
setup2: Arith. and geom. avg. npw (full set) are 2764.875 2764.832
================================================================================
BROYDEN STEP NUMBER 0
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.360223199213 -5.736E+01 1.129E-01 2.306E+02 0.000E-01
0.000E-01
ETOT 2 -57.263794522851 9.643E-02 5.941E-03 1.257E+03 0.000E-01
0.000E-01
ETOT 3 -57.899987812443 -6.362E-01 3.285E-03 1.569E+02 0.000E-01
0.000E-01
ETOT 4 -57.974352291272 -7.436E-02 2.389E-03 2.464E+00 0.000E-01
0.000E-01
ETOT 5 -57.974921758757 -5.695E-04 2.616E-04 1.119E+00 0.000E-01
0.000E-01
ETOT 6 -57.975684732956 -7.630E-04 4.121E-05 4.185E-02 0.000E-01
0.000E-01
ETOT 7 -57.975702486764 -1.775E-05 1.728E-04 2.424E-03 0.000E-01
0.000E-01
ETOT 8 -57.975701358967 1.128E-06 8.591E-05 3.009E-03 0.000E-01
0.000E-01
ETOT 9 -57.975703222423 -1.863E-06 2.983E-04 2.682E-04 0.000E-01
0.000E-01
ETOT 10 -57.975703393248 -1.708E-07 1.317E-04 5.828E-06 0.000E-01
0.000E-01
ETOT 11 -57.975703395219 -1.971E-09 4.394E-04 2.480E-06 0.000E-01
0.000E-01
ETOT 12 -57.975703396659 -1.440E-09 1.315E-04 1.040E-07 0.000E-01
0.000E-01
ETOT 13 -57.975703396709 -5.002E-11 4.212E-04 2.864E-08 0.000E-01
0.000E-01
ETOT 14 -57.975703396724 -1.494E-11 8.606E-05 2.461E-10 0.000E-01
0.000E-01
At SCF step 14, etot is converged :
for the second time, diff in etot= 1.494E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.66656229E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -6.66656229E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.66656229E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 7.8560000000E+00 7.8560000000E+00 7.8560000000E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 4.8484667802E+02 Bohr^3
lengths= 7.8560000000E+00 7.8560000000E+00 7.8560000000E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.92800000000000E+00 3.92800000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.92800000000000E+00 3.92800000000000E+00
3.92800000000000E+00 0.00000000000000E+00 3.92800000000000E+00
3.92800000000000E+00 3.92800000000000E+00 3.92800000000000E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 0, total energy= -5.79757033967240E+01 Ha.
BROYDEN STEP NUMBER 1
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.715246244901 -5.772E+01 9.484E-05 5.661E+02 0.000E-01
0.000E-01
ETOT 2 -57.314500339239 4.007E-01 1.950E-01 1.020E+03 0.000E-01
0.000E-01
ETOT 3 -57.983767578314 -6.693E-01 7.475E-03 3.178E+00 0.000E-01
0.000E-01
ETOT 4 -57.987138130043 -3.371E-03 3.995E-04 1.052E+00 0.000E-01
0.000E-01
ETOT 5 -57.987467449303 -3.293E-04 1.382E-04 5.111E-02 0.000E-01
0.000E-01
ETOT 6 -57.987483545108 -1.610E-05 2.021E-04 1.060E-02 0.000E-01
0.000E-01
ETOT 7 -57.987490286129 -6.741E-06 7.013E-05 5.712E-04 0.000E-01
0.000E-01
ETOT 8 -57.987490677873 -3.917E-07 2.288E-04 7.046E-06 0.000E-01
0.000E-01
ETOT 9 -57.987490681335 -3.461E-09 8.653E-05 1.904E-06 0.000E-01
0.000E-01
ETOT 10 -57.987490682000 -6.657E-10 2.411E-04 6.019E-08 0.000E-01
0.000E-01
ETOT 11 -57.987490682020 -1.991E-11 1.021E-04 4.405E-09 0.000E-01
0.000E-01
ETOT 12 -57.987490682014 5.983E-12 2.222E-04 1.331E-08 0.000E-01
0.000E-01
At SCF step 12, etot is converged :
for the second time, diff in etot= 5.983E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.79682272E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.79682272E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.79682272E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.0131175400E+00 8.0131175400E+00 8.0131175400E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.1452269962E+02 Bohr^3
lengths= 8.0131175400E+00 8.0131175400E+00 8.0131175400E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.00655877001466E+00 4.00655877001466E+00 0.00000000000000E+00
0.00000000000000E+00 4.00655877001466E+00 4.00655877001466E+00
4.00655877001466E+00 0.00000000000000E+00 4.00655877001466E+00
4.00655877001466E+00 4.00655877001466E+00 4.00655877001466E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 1, total energy= -5.79874906820142E+01 Ha.
BROYDEN STEP NUMBER 2
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.814087207858 -5.781E+01 6.814E-05 3.573E+02 0.000E-01
0.000E-01
ETOT 2 -57.496828944037 3.173E-01 7.482E-02 7.250E+02 0.000E-01
0.000E-01
ETOT 3 -57.991033621261 -4.942E-01 4.745E-03 2.219E+00 0.000E-01
0.000E-01
ETOT 4 -57.993609889895 -2.576E-03 3.369E-04 7.212E-01 0.000E-01
0.000E-01
ETOT 5 -57.993783735011 -1.738E-04 1.317E-04 7.510E-02 0.000E-01
0.000E-01
ETOT 6 -57.993755188540 2.855E-05 1.427E-04 9.784E-02 0.000E-01
0.000E-01
ETOT 7 -57.993823351599 -6.816E-05 2.694E-05 7.150E-04 0.000E-01
0.000E-01
ETOT 8 -57.993824010848 -6.592E-07 1.739E-04 9.887E-05 0.000E-01
0.000E-01
ETOT 9 -57.993824001184 9.664E-09 3.490E-05 4.483E-05 0.000E-01
0.000E-01
ETOT 10 -57.993824009971 -8.788E-09 1.960E-04 3.249E-05 0.000E-01
0.000E-01
ETOT 11 -57.993824032447 -2.248E-08 4.197E-05 1.745E-07 0.000E-01
0.000E-01
ETOT 12 -57.993824032568 -1.213E-10 1.958E-04 1.117E-07 0.000E-01
0.000E-01
ETOT 13 -57.993824032604 -3.617E-11 4.571E-05 9.903E-09 0.000E-01
0.000E-01
ETOT 14 -57.993824032609 -4.363E-12 1.699E-04 6.715E-10 0.000E-01
0.000E-01
At SCF step 14, etot is converged :
for the second time, diff in etot= 4.363E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.87627211E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.87627211E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.87627211E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.1392008832E+00 8.1392008832E+00 8.1392008832E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.3919431212E+02 Bohr^3
lengths= 8.1392008832E+00 8.1392008832E+00 8.1392008832E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.06960044160009E+00 4.06960044160009E+00 0.00000000000000E+00
0.00000000000000E+00 4.06960044160009E+00 4.06960044160009E+00
4.06960044160009E+00 0.00000000000000E+00 4.06960044160009E+00
4.06960044160009E+00 4.06960044160009E+00 4.06960044160009E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 2, total energy= -5.79938240326085E+01 Ha.
BROYDEN STEP NUMBER 3
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -52.584283675225 -5.258E+01 4.202E-02 1.704E+04 0.000E-01
0.000E-01
ETOT 2 -52.018444084549 5.658E-01 5.009E-02 9.696E+03 0.000E-01
0.000E-01
ETOT 3 -56.393469413917 -4.375E+00 6.055E-02 6.360E+02 0.000E-01
0.000E-01
ETOT 4 -56.606229512871 -2.128E-01 4.864E-03 3.377E+01 0.000E-01
0.000E-01
ETOT 5 -56.615404089761 -9.175E-03 1.493E-03 2.150E-01 0.000E-01
0.000E-01
ETOT 6 -56.615491724855 -8.764E-05 6.030E-05 9.401E-02 0.000E-01
0.000E-01
ETOT 7 -56.615533049805 -4.132E-05 2.175E-05 7.270E-04 0.000E-01
0.000E-01
ETOT 8 -56.615533310454 -2.606E-07 1.556E-06 5.539E-05 0.000E-01
0.000E-01
ETOT 9 -56.615533311796 -1.343E-09 8.268E-07 1.601E-05 0.000E-01
0.000E-01
ETOT 10 -56.615533315658 -3.862E-09 6.606E-08 7.049E-06 0.000E-01
0.000E-01
ETOT 11 -56.615533318821 -3.163E-09 3.086E-08 3.395E-10 0.000E-01
0.000E-01
ETOT 12 -56.615533318826 -4.967E-12 2.906E-09 1.593E-09 0.000E-01
0.000E-01
ETOT 13 -56.615533318822 4.256E-12 1.419E-09 7.897E-10 0.000E-01
0.000E-01
At SCF step 13, etot is converged :
for the second time, diff in etot= 4.256E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.83647563E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.83647563E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.83647563E-02 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 6.3908332105E+00 6.3908332105E+00 6.3908332105E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 2.6101919751E+02 Bohr^3
lengths= 6.3908332105E+00 6.3908332105E+00 6.3908332105E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
3.19541660525064E+00 3.19541660525064E+00 0.00000000000000E+00
0.00000000000000E+00 3.19541660525064E+00 3.19541660525064E+00
3.19541660525064E+00 0.00000000000000E+00 3.19541660525064E+00
3.19541660525064E+00 3.19541660525064E+00 3.19541660525064E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 3, total energy= -5.66155333188221E+01 Ha.
BROYDEN STEP NUMBER 4
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -4.9691429509886 -4.969E+00 2.878E-02 1.829E+05 0.000E-01
0.000E-01
ETOT 2 -43.451015760701 -3.848E+01 1.075E+00 5.837E+04 0.000E-01
0.000E-01
ETOT 3 -55.901766597231 -1.245E+01 7.490E-02 1.122E+04 0.000E-01
0.000E-01
ETOT 4 -56.806664025477 -9.049E-01 1.443E-01 1.766E+03 0.000E-01
0.000E-01
ETOT 5 -54.733892598776 2.073E+00 3.989E-02 5.987E+03 0.000E-01
0.000E-01
ETOT 6 -57.974593720018 -3.241E+00 1.343E-02 4.066E+01 0.000E-01
0.000E-01
ETOT 7 -57.941753084251 3.284E-02 1.267E-03 8.061E+01 0.000E-01
0.000E-01
ETOT 8 -57.997309995978 -5.556E-02 6.507E-04 2.838E+00 0.000E-01
0.000E-01
ETOT 9 -57.998160080993 -8.501E-04 7.792E-05 3.534E-01 0.000E-01
0.000E-01
ETOT 10 -57.998234305281 -7.422E-05 2.596E-05 3.724E-02 0.000E-01
0.000E-01
ETOT 11 -57.998229558261 4.747E-06 2.540E-06 3.901E-02 0.000E-01
0.000E-01
ETOT 12 -57.998257174327 -2.762E-05 5.770E-06 4.319E-04 0.000E-01
0.000E-01
ETOT 13 -57.998257474808 -3.005E-07 2.670E-07 4.938E-05 0.000E-01
0.000E-01
ETOT 14 -57.998257454759 2.005E-08 2.028E-07 4.610E-05 0.000E-01
0.000E-01
ETOT 15 -57.998257478482 -2.372E-08 1.690E-08 1.430E-05 0.000E-01
0.000E-01
ETOT 16 -57.998257488130 -9.648E-09 1.118E-08 1.915E-07 0.000E-01
0.000E-01
ETOT 17 -57.998257488209 -7.925E-11 1.234E-09 1.099E-07 0.000E-01
0.000E-01
ETOT 18 -57.998257488266 -5.624E-11 1.085E-09 2.326E-09 0.000E-01
0.000E-01
At SCF step 18, etot is converged :
for the second time, diff in etot= 5.624E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.83309216E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.83309216E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.83309216E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.1976574857E+00 8.1976574857E+00 8.1976574857E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5089560299E+02 Bohr^3
lengths= 8.1976574857E+00 8.1976574857E+00 8.1976574857E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.09882874284257E+00 4.09882874284257E+00 0.00000000000000E+00
0.00000000000000E+00 4.09882874284257E+00 4.09882874284257E+00
4.09882874284257E+00 0.00000000000000E+00 4.09882874284257E+00
4.09882874284257E+00 4.09882874284257E+00 4.09882874284257E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 4, total energy= -5.79982574882655E+01 Ha.
BROYDEN STEP NUMBER 5
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.955239136034 -5.796E+01 5.041E-05 7.714E+01 0.000E-01
0.000E-01
ETOT 2 -57.861428863228 9.381E-02 6.049E-05 1.872E+02 0.000E-01
0.000E-01
ETOT 3 -57.995010630018 -1.336E-01 1.638E-03 8.383E-01 0.000E-01
0.000E-01
ETOT 4 -57.995882211956 -8.716E-04 4.569E-05 1.339E-01 0.000E-01
0.000E-01
ETOT 5 -57.995892765614 -1.055E-05 1.788E-05 2.918E-02 0.000E-01
0.000E-01
ETOT 6 -57.995849057826 4.371E-05 8.197E-06 8.826E-02 0.000E-01
0.000E-01
ETOT 7 -57.995912497862 -6.344E-05 7.419E-07 3.505E-04 0.000E-01
0.000E-01
ETOT 8 -57.995912770707 -2.728E-07 4.326E-07 2.015E-04 0.000E-01
0.000E-01
ETOT 9 -57.995912811673 -4.097E-08 8.166E-08 4.989E-05 0.000E-01
0.000E-01
ETOT 10 -57.995912804348 7.325E-09 5.412E-08 3.950E-05 0.000E-01
0.000E-01
ETOT 11 -57.995912828641 -2.429E-08 1.988E-08 2.608E-06 0.000E-01
0.000E-01
ETOT 12 -57.995912830548 -1.906E-09 9.591E-09 2.028E-08 0.000E-01
0.000E-01
ETOT 13 -57.995912830560 -1.224E-11 3.457E-09 1.030E-08 0.000E-01
0.000E-01
ETOT 14 -57.995912830562 -2.665E-12 1.756E-09 1.220E-09 0.000E-01
0.000E-01
At SCF step 14, etot is converged :
for the second time, diff in etot= 2.665E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.52131087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.52131087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.52131087E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2584659258E+00 8.2584659258E+00 8.2584659258E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.6324603571E+02 Bohr^3
lengths= 8.2584659258E+00 8.2584659258E+00 8.2584659258E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.12923296289107E+00 4.12923296289107E+00 0.00000000000000E+00
0.00000000000000E+00 4.12923296289107E+00 4.12923296289107E+00
4.12923296289107E+00 0.00000000000000E+00 4.12923296289107E+00
4.12923296289107E+00 4.12923296289107E+00 4.12923296289107E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 5, total energy= -5.79959128305624E+01 Ha.
BROYDEN STEP NUMBER 6
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.987500374069 -5.799E+01 3.549E-03 2.105E+01 0.000E-01
0.000E-01
ETOT 2 -57.958159992796 2.934E-02 3.298E-05 5.573E+01 0.000E-01
0.000E-01
ETOT 3 -57.998252599525 -4.009E-02 7.753E-04 4.400E-01 0.000E-01
0.000E-01
ETOT 4 -57.998595961704 -3.434E-04 4.633E-06 2.868E-02 0.000E-01
0.000E-01
ETOT 5 -57.998600535680 -4.574E-06 1.917E-06 9.424E-03 0.000E-01
0.000E-01
ETOT 6 -57.998604873571 -4.338E-06 2.488E-07 2.080E-03 0.000E-01
0.000E-01
ETOT 7 -57.998606263159 -1.390E-06 1.532E-08 2.238E-04 0.000E-01
0.000E-01
ETOT 8 -57.998606365415 -1.023E-07 8.928E-09 1.032E-05 0.000E-01
0.000E-01
ETOT 9 -57.998606361507 3.908E-09 3.251E-09 1.434E-05 0.000E-01
0.000E-01
ETOT 10 -57.998606371929 -1.042E-08 2.353E-10 1.213E-07 0.000E-01
0.000E-01
ETOT 11 -57.998606372035 -1.062E-10 2.436E-10 2.212E-08 0.000E-01
0.000E-01
ETOT 12 -57.998606372032 3.190E-12 2.846E-11 1.364E-08 0.000E-01
0.000E-01
ETOT 13 -57.998606372031 8.384E-13 2.463E-11 1.107E-08 0.000E-01
0.000E-01
At SCF step 13, etot is converged :
for the second time, diff in etot= 8.384E-13 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.89291401E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.89291401E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.89291401E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2244360697E+00 8.2244360697E+00 8.2244360697E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5631194777E+02 Bohr^3
lengths= 8.2244360697E+00 8.2244360697E+00 8.2244360697E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.11221803487081E+00 4.11221803487081E+00 0.00000000000000E+00
0.00000000000000E+00 4.11221803487081E+00 4.11221803487081E+00
4.11221803487081E+00 0.00000000000000E+00 4.11221803487081E+00
4.11221803487081E+00 4.11221803487081E+00 4.11221803487081E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 6, total energy= -5.79986063720307E+01 Ha.
BROYDEN STEP NUMBER 7
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.984012640849 -5.798E+01 7.543E-06 2.586E+01 0.000E-01
0.000E-01
ETOT 2 -57.950114409643 3.390E-02 6.258E-05 6.576E+01 0.000E-01
0.000E-01
ETOT 3 -57.996946338853 -4.683E-02 8.381E-04 5.579E-01 0.000E-01
0.000E-01
ETOT 4 -57.997378558693 -4.322E-04 7.522E-06 4.066E-02 0.000E-01
0.000E-01
ETOT 5 -57.997381173475 -2.615E-06 1.323E-06 1.730E-02 0.000E-01
0.000E-01
ETOT 6 -57.997389602670 -8.429E-06 5.043E-07 4.694E-03 0.000E-01
0.000E-01
ETOT 7 -57.997392769643 -3.167E-06 2.236E-08 2.331E-04 0.000E-01
0.000E-01
ETOT 8 -57.997392821077 -5.143E-08 1.043E-08 4.174E-05 0.000E-01
0.000E-01
ETOT 9 -57.997392757775 6.330E-08 2.795E-09 1.251E-04 0.000E-01
0.000E-01
ETOT 10 -57.997392847145 -8.937E-08 6.204E-10 1.264E-06 0.000E-01
0.000E-01
ETOT 11 -57.997392847783 -6.385E-10 5.774E-11 1.977E-07 0.000E-01
0.000E-01
ETOT 12 -57.997392847663 1.200E-10 5.535E-12 2.573E-07 0.000E-01
0.000E-01
ETOT 13 -57.997392847815 -1.517E-10 1.170E-11 4.150E-08 0.000E-01
0.000E-01
ETOT 14 -57.997392847848 -3.347E-11 5.295E-13 8.894E-10 0.000E-01
0.000E-01
ETOT 15 -57.997392847844 4.562E-12 6.571E-14 6.029E-10 0.000E-01
0.000E-01
At SCF step 15, etot is converged :
for the second time, diff in etot= 4.562E-12 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.48138938E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.48138938E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.48138938E-04 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.1859166297E+00 8.1859166297E+00 8.1859166297E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.4853197895E+02 Bohr^3
lengths= 8.1859166297E+00 8.1859166297E+00 8.1859166297E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.09295831485141E+00 4.09295831485141E+00 0.00000000000000E+00
0.00000000000000E+00 4.09295831485141E+00 4.09295831485141E+00
4.09295831485141E+00 0.00000000000000E+00 4.09295831485141E+00
4.09295831485141E+00 4.09295831485141E+00 4.09295831485141E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 7, total energy= -5.79973928478437E+01 Ha.
BROYDEN STEP NUMBER 8
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.991511038898 -5.799E+01 2.495E-06 1.397E+01 0.000E-01
0.000E-01
ETOT 2 -57.974204136016 1.731E-02 2.039E-05 3.426E+01 0.000E-01
0.000E-01
ETOT 3 -57.998566815013 -2.436E-02 4.387E-04 2.102E-01 0.000E-01
0.000E-01
ETOT 4 -57.998756170018 -1.894E-04 2.109E-06 1.752E-02 0.000E-01
0.000E-01
ETOT 5 -57.998757505028 -1.335E-06 2.756E-07 4.061E-03 0.000E-01
0.000E-01
ETOT 6 -57.998755779329 1.726E-06 2.145E-07 6.232E-03 0.000E-01
0.000E-01
ETOT 7 -57.998760183517 -4.404E-06 2.625E-08 8.196E-05 0.000E-01
0.000E-01
ETOT 8 -57.998760214701 -3.118E-08 1.059E-08 1.785E-05 0.000E-01
0.000E-01
ETOT 9 -57.998760203327 1.137E-08 2.890E-10 2.666E-05 0.000E-01
0.000E-01
ETOT 10 -57.998760220823 -1.750E-08 9.012E-10 2.256E-06 0.000E-01
0.000E-01
ETOT 11 -57.998760222161 -1.338E-09 1.442E-11 7.613E-08 0.000E-01
0.000E-01
ETOT 12 -57.998760222150 1.150E-11 9.989E-13 6.543E-08 0.000E-01
0.000E-01
ETOT 13 -57.998760222200 -4.972E-11 3.886E-13 2.239E-09 0.000E-01
0.000E-01
At SCF step 13, etot is converged :
for the second time, diff in etot= 4.972E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.89178277E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.89178277E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.89178277E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2128837498E+00 8.2128837498E+00 8.2128837498E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5397099552E+02 Bohr^3
lengths= 8.2128837498E+00 8.2128837498E+00 8.2128837498E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.10644187488338E+00 4.10644187488338E+00 0.00000000000000E+00
0.00000000000000E+00 4.10644187488338E+00 4.10644187488338E+00
4.10644187488338E+00 0.00000000000000E+00 4.10644187488338E+00
4.10644187488338E+00 4.10644187488338E+00 4.10644187488338E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 8, total energy= -5.79987602221996E+01 Ha.
BROYDEN STEP NUMBER 9
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.998610742464 -5.800E+01 5.879E-08 3.199E-01 0.000E-01
0.000E-01
ETOT 2 -57.998196172641 4.146E-04 6.130E-07 8.078E-01 0.000E-01
0.000E-01
ETOT 3 -57.998773089836 -5.769E-04 1.165E-05 5.435E-03 0.000E-01
0.000E-01
ETOT 4 -57.998777719099 -4.629E-06 7.253E-08 4.146E-04 0.000E-01
0.000E-01
ETOT 5 -57.998777744885 -2.579E-08 2.804E-08 1.319E-04 0.000E-01
0.000E-01
ETOT 6 -57.998777763018 -1.813E-08 5.629E-09 9.762E-05 0.000E-01
0.000E-01
ETOT 7 -57.998777831294 -6.828E-08 4.343E-10 2.725E-06 0.000E-01
0.000E-01
ETOT 8 -57.998777832104 -8.102E-10 2.900E-11 3.872E-07 0.000E-01
0.000E-01
ETOT 9 -57.998777831574 5.299E-10 3.495E-11 1.014E-06 0.000E-01
0.000E-01
ETOT 10 -57.998777832304 -7.299E-10 5.988E-12 2.268E-08 0.000E-01
0.000E-01
ETOT 11 -57.998777832316 -1.238E-11 3.114E-12 2.190E-09 0.000E-01
0.000E-01
ETOT 12 -57.998777832316 -4.263E-14 1.775E-13 2.863E-09 0.000E-01
0.000E-01
At SCF step 12, etot is converged :
for the second time, diff in etot= 4.263E-14 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.15725782E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.15725782E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.15725782E-05 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2170125354E+00 8.2170125354E+00 8.2170125354E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5480689344E+02 Bohr^3
lengths= 8.2170125354E+00 8.2170125354E+00 8.2170125354E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.10850626767631E+00 4.10850626767631E+00 0.00000000000000E+00
0.00000000000000E+00 4.10850626767631E+00 4.10850626767631E+00
4.10850626767631E+00 0.00000000000000E+00 4.10850626767631E+00
4.10850626767631E+00 4.10850626767631E+00 4.10850626767631E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 9, total energy= -5.79987778323163E+01 Ha.
BROYDEN STEP NUMBER 10
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.998767919011 -5.800E+01 4.285E-09 2.291E-02 0.000E-01
0.000E-01
ETOT 2 -57.998737969188 2.995E-05 4.537E-08 5.819E-02 0.000E-01
0.000E-01
ETOT 3 -57.998779552658 -4.158E-05 8.573E-07 3.988E-04 0.000E-01
0.000E-01
ETOT 4 -57.998779890499 -3.378E-07 7.193E-09 3.150E-05 0.000E-01
0.000E-01
ETOT 5 -57.998779892464 -1.964E-09 1.585E-09 1.025E-05 0.000E-01
0.000E-01
ETOT 6 -57.998779894261 -1.797E-09 5.719E-10 7.021E-06 0.000E-01
0.000E-01
ETOT 7 -57.998779899177 -4.917E-09 2.728E-11 2.169E-07 0.000E-01
0.000E-01
ETOT 8 -57.998779899243 -6.615E-11 8.778E-12 3.416E-08 0.000E-01
0.000E-01
ETOT 9 -57.998779899196 4.736E-11 2.204E-12 8.821E-08 0.000E-01
0.000E-01
At SCF step 9, etot is converged :
for the second time, diff in etot= 4.736E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.86612425E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.86612425E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.86612425E-06 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2159047401E+00 8.2159047401E+00 8.2159047401E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5458253104E+02 Bohr^3
lengths= 8.2159047401E+00 8.2159047401E+00 8.2159047401E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.10795237006591E+00 4.10795237006591E+00 0.00000000000000E+00
0.00000000000000E+00 4.10795237006591E+00 4.10795237006591E+00
4.10795237006591E+00 0.00000000000000E+00 4.10795237006591E+00
4.10795237006591E+00 4.10795237006591E+00 4.10795237006591E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 10, total energy= -5.79987798991960E+01 Ha.
BROYDEN STEP NUMBER 11
------------------------------------------------------
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -57.998779755738 -5.800E+01 3.527E-10 3.428E-04 0.000E-01
0.000E-01
ETOT 2 -57.998779300659 4.551E-07 2.554E-10 8.833E-04 0.000E-01
0.000E-01
ETOT 3 -57.998779932172 -6.315E-07 1.242E-08 5.505E-06 0.000E-01
0.000E-01
ETOT 4 -57.998779937021 -4.849E-09 1.585E-10 5.754E-07 0.000E-01
0.000E-01
ETOT 5 -57.998779937005 1.653E-11 2.222E-11 2.232E-07 0.000E-01
0.000E-01
ETOT 6 -57.998779937041 -3.612E-11 2.405E-11 1.768E-07 0.000E-01
0.000E-01
At SCF step 6, etot is converged :
for the second time, diff in etot= 3.612E-11 < toldfe= 1.000E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.35017896E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.35017894E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.35017894E-09 sigma(2 1)= 0.00000000E+00
Unit cell characteristics :
acell= 8.2160346139E+00 8.2160346139E+00 8.2160346139E+00
rprim= 1.0000000000E+00 0.0000000000E-01 0.0000000000E-01
0.0000000000E-01 1.0000000000E+00 0.0000000000E-01
0.0000000000E-01 0.0000000000E-01 1.0000000000E+00
ucvol= 5.5460883131E+02 Bohr^3
lengths= 8.2160346139E+00 8.2160346139E+00 8.2160346139E+00 Bohr
angles (23,13,12)= 90.00000000 90.00000000 90.00000000 degrees
Cartesian coordinates (bohr)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
4.10801730692777E+00 4.10801730692777E+00 0.00000000000000E+00
0.00000000000000E+00 4.10801730692777E+00 4.10801730692777E+00
4.10801730692777E+00 0.00000000000000E+00 4.10801730692777E+00
4.10801730692777E+00 4.10801730692777E+00 4.10801730692777E+00
Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
At the end of Broyden step 11, total energy= -5.79987799370407E+01 Ha.
At Broyd/MD step 11, gradients are converged :
max grad (force/stress) = 9.3502E-07 < tolmxf= 5.0000E-06 ha/bohr (free
atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 9.2651E-13; max= 2.4045E-11
0.0000 0.0000 0.0000 1 1.19291E-12 kpt; spin; max resid(k); each
band:
7.57E-13 1.68E-13 1.39E-13 7.17E-13 4.23E-13 4.21E-13 4.16E-13 7.13E-14
7.12E-14 7.13E-14 1.19E-12 1.02E-12 1.01E-12 1.10E-14
0.5000 0.0000 0.0000 1 1.51909E-12 kpt; spin; max resid(k); each
band:
1.07E-12 1.36E-13 3.98E-13 9.72E-13 6.71E-13 4.92E-14 4.89E-14 1.41E-12
1.52E-12 7.45E-14 2.91E-14 2.85E-14 7.38E-13 1.04E-12
0.5000 0.5000 0.0000 1 1.97922E-12 kpt; spin; max resid(k); each
band:
1.99E-13 2.14E-13 2.14E-13 7.90E-13 3.65E-13 4.67E-13 4.77E-13 5.70E-13
1.98E-12 5.81E-14 1.86E-12 1.44E-12 3.69E-14 1.00E-15
0.5000 0.5000 0.5000 1 2.40453E-11 kpt; spin; max resid(k); each
band:
1.46E-14 1.46E-14 1.50E-14 3.08E-16 1.21E-13 6.66E-13 8.68E-13 1.86E-12
4.71E-13 3.88E-13 3.06E-14 3.06E-14 3.06E-14 2.40E-11
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 2.07860808402240 2.07860808402240 0.00000000000000
3 0.00000000000000 2.07860808402240 2.07860808402240
4 2.07860808402240 0.00000000000000 2.07860808402240
5 2.07860808402240 2.07860808402240 2.07860808402240
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 8.216034613856 8.216034613856 8.216034613856 bohr
= 4.347738280796 4.347738280796 4.347738280796 angstroms
Fermi (or HOMO) energy (hartree) = -0.06512 Average Vxc (hartree)=
-0.37957
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 14, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced
coord)
-0.68652 -0.65694 -0.65694 -0.31912 -0.17559 -0.17559 -0.17559
-0.09406
-0.09406 -0.09406 -0.08741 -0.08741 -0.08741 0.07233
kpt# 2, nband= 14, wtk= 0.37500, kpt= 0.5000 0.0000 0.0000 (reduced
coord)
-0.67521 -0.65672 -0.65621 -0.33493 -0.19968 -0.14983 -0.14983
-0.14209
-0.14209 -0.10302 -0.08379 -0.08379 -0.08180 -0.00539
kpt# 3, nband= 14, wtk= 0.37500, kpt= 0.5000 0.5000 0.0000 (reduced
coord)
-0.66503 -0.65470 -0.65470 -0.33873 -0.21293 -0.18202 -0.14547
-0.14547
-0.13097 -0.12991 -0.12741 -0.12741 -0.06512 0.06170
kpt# 4, nband= 14, wtk= 0.12500, kpt= 0.5000 0.5000 0.5000 (reduced
coord)
-0.65333 -0.65333 -0.65333 -0.30863 -0.22706 -0.20827 -0.20827
-0.20827
-0.18074 -0.18074 -0.06555 -0.06555 -0.06555 0.10528
,Min el dens= 3.2032E-04 el/bohr^3 at reduced coord. 0.5000 0.5000 0.5000
, next min= 1.5149E-03 el/bohr^3 at reduced coord. 0.5000 0.5000 0.4722
,Max el dens= 8.7550E-01 el/bohr^3 at reduced coord. 0.5000 0.5278 0.9444
, next max= 8.7550E-01 el/bohr^3 at reduced coord. 0.5278 0.5000 0.9444
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 3.50366491030575E+01
Hartree energy = 1.77116431716900E+01
XC energy = -1.66491963449746E+01
Ewald energy = -3.93380524678779E+01
PspCore energy = 5.95981809599426E+00
Loc. psp. energy= -6.54981237319317E+01
NL psp energy= 4.77848223700165E+00
>>>>>>>>> Etotal= -5.79987799370407E+01
Other information on the energy :
Total energy(eV)= -1.57822710139770E+03 ; Band energy (Ha)=
-7.0464795248E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.35017896E-09 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 9.35017894E-09 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 9.35017894E-09 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.7509E-04
GPa]
- sigma(1 1)= 2.75091727E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.75091726E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.75091726E-04 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.2160346139E+00 8.2160346139E+00 8.2160346139E+00 Bohr
amu 2.07200000E+02 1.59994000E+01 6.95520000E+01
diemac 3.00000000E+00
dilatmx 1.10000000E+00
ecut 2.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -5.7998779937E+01
fcart -0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
-0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
-0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
-0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
-0.0000000000E-01 -0.0000000000E-01 -0.0000000000E-01
getden -1
getwfk -1
ionmov 2
iscf 3
istwfk 2 3 7 9
kpt 0.00000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 0.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlen 1.57120000E+01
kptopt 1
kptrlatt 2 0 0 0 2 0 0 0 2
mixalch 5.00000000E-01 5.00000000E-01
P mkmem 4
natom 5
nband 14
ngfft 36 36 36
nkpt 4
npsp 4
nstep 50
nsym 48
ntime 50
ntypalch 1
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 0.000000
optcell 1
prtden 1
prtvol 3
spgroup 221
strten 9.3501789575E-09 9.3501789436E-09 9.3501789436E-09
0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
toldfe 1.00000000E-10 Hartree
tolmxf 5.00000000E-06
typat 1 2 2 2 3
wtk 0.12500 0.37500 0.37500 0.12500
xangst 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
2.1738691404E+00 2.1738691404E+00 0.0000000000E-01
0.0000000000E-01 2.1738691404E+00 2.1738691404E+00
2.1738691404E+00 0.0000000000E-01 2.1738691404E+00
2.1738691404E+00 2.1738691404E+00 2.1738691404E+00
xcart 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
4.1080173069E+00 4.1080173069E+00 0.0000000000E-01
0.0000000000E-01 4.1080173069E+00 4.1080173069E+00
4.1080173069E+00 0.0000000000E-01 4.1080173069E+00
4.1080173069E+00 4.1080173069E+00 4.1080173069E+00
xred 0.0000000000E-01 0.0000000000E-01 0.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E-01
0.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
ziontypat 4.00000000E+00 6.00000000E+00 4.00000000E+00
znucl 82.00000 8.00000 40.00000 22.00000
================================================================================
- Total cpu time (s,m,h): 1639.4 27.32 0.455
- Total wall clock time (s,m,h): 1639.4 27.32 0.455
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
- routine cpu % wall % number of calls
- (-1=no count)
- fourwf(pot) 1019.242 62.2 1019.244 62.2 48408
- nonlop(apply) 243.424 14.8 243.443 14.8 48408
- fourwf(den) 94.476 5.8 94.503 5.8 7956
- projbd 62.128 3.8 61.960 3.8 76992
- nonlop(forces) 53.656 3.3 53.620 3.3 7956
- forces 31.234 1.9 31.238 1.9 153
- vtowfk(ssdiag) 27.444 1.7 27.443 1.7 -1
- mkcore 21.250 1.3 21.247 1.3 177
- fourdp 18.341 1.1 18.374 1.1 777
- 57 others 44.003 2.7 43.853 2.7
- subtotal 1615.198 98.5 1614.925 98.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1639.4 wall= 1639.4
#Definition of the alchemical pseudoatom
ntypalch 1
mixalch 0.5 0.5
npsp 4
znucl 82 8 40 22
#Definition of the atoms types
ntypat 3
natom 5
typat 1 2 2 2 3
xred
0.0 0.0 0.0 # Pb
0.5 0.5 0.0 # O
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.5 # Zr/Ti
#Optimization of the lattice parameters
optcell 1
ionmov 2
ntime 50
dilatmx 1.1
ecutsm 0.5
iscf 3
getwfk -1
getden -1
getpot -1
prtvol 3
prtden 1
#prtgeo 1
#prtpot 1
#Definition of the planewave basis set
ecut 20.0
#Definition of the k-point grid
kptopt 1
nshifk 1
shiftk 0.0 0.0 0.0
ngkpt 2 2 2
#Definition of the SCF procedure
nstep 50
toldfe 1.0d-10
tolmxf 5.0d-6
diemac 3.0
#Definition of the unit cell
acell 3*7.856
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0
PZT_0.5_OptLat.in
PZT_0.5_OptLat.out
PZT_0.5_OptLati
PZT_0.5_OptLato
PZT_0.5_OptLat
../../PseudoPotentials/82Lead-Pb/82pb.4.pspnc
../../PseudoPotentials/8Oxygen/8o.6.pspnc
../../PseudoPotentials/40Zirconium/40zr.4.pspnc
../../PseudoPotentials/22Titanium/22ti.4.pspnc
- Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation, Masayoshi Mikami, 10/27/2006
- LDA+U, J Rufinus, 10/27/2006
- Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation, Andrew Rappe, 10/27/2006
- Re:Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation, Chol-Jun Yu, 10/27/2006
- Re:Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation, Chol-Jun Yu, 10/27/2006
- <Possible follow-up(s)>
- Re: Re:Re: [abinit-forum] Atomic number in virtual crystal approximation (VCA) calculation, mmikami, 10/28/2006
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