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- From: "Li Mingkai" <mingkaili@gmail.com>
- To: forum@abinit.org
- Subject: Ferroelectric spontaneous polarization
- Date: Fri, 22 Dec 2006 14:57:35 +0900
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Dear All,
I am interested in the ab initio calculation of spontaneous
polarization in ferroelectric semiconductor.
As I know, aninit implements the calculating spontaneous polarization
the Berry phase method. I read the lesson on static non-linear
properties and followed tffield_1.in to calculate the polarization of
InP. I got the total polarizations in cartesian coordinates,
1.31166043, 1.30699695, 1.31628984C/m^2 respectively for P atom
shifting 0, 0.01, -0.01A on the x direction.
I am not sure which the spontaneous polarization is or how to get the
spontanneous polarization from these values. Can anybody give me some
suggestions or ideas?
--
Mingkai Li
=======================================================
Quantum-functional Semiconductor Research Center(QSRC)
Dongguk Univeristy, 3-26 Pil-dong, Joong-gu,
Seoul 100-715, Korea
Tel:(+82)-2-2260-3688
Fax:(+82)-2-2260-3945
=======================================================
InP.in
InP.out
InPi
InPo
InP
15-P.GGA.fhi
49-In-4d.GGA.fhi
25-Mn.GGA.fhi# InP : computation of the total energy
#
##Optimization of the lattice parameters
#optcell 1
#ionmov 3
#ntime 10
#dilatmx 1.05
#ecutsm 0.5
#Definition of the unit cell
acell 3*1.1277698501E+01 # This is equivalent to 10.18 10.18 10.18
rprim 0.0 0.5 0.5 # In lessons 1 and 2, these primitive vectors
0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
0.5 0.5 0.0 # that is, the default.
#Definition of the atom types
ntypat 2 # There is only one type of atom
znucl 15 # The keyword "znucl" refers to the atomic number of the
49 # possible type(s) of atom. The pseudopotential(s)
# mentioned in the "files" file must correspond
# to the type(s) of atom. Here, the only type is Silicon.
#Definition of the atoms
natom 2 # There are two atoms
typat 1 2 # They both are of type 1, that is, Silicon.
#xred # This keyword indicate that the location of the atoms
# 0.0 0.0 0.0 # will follow, one triplet of number for each atom
# 1/4 1/4 1/4 # Triplet giving the REDUCED coordinate of atom 1.
# # Triplet giving the REDUCED coordinate of atom 2.
# # Note the use of fractions (remember the limited
# # interpreter capabilities of ABINIT)
#
#Definition of the planewave basis set
ecut 24.0 # Maximal kinetic energy cut-off, in Hartree
#Definition of the k-point grid
kptopt 1 # Option for the automatic generation of k points, taking
# into account the symmetry
ngkpt 2 2 2 # This is a 2x2x2 grid based on the primitive vectors
nshiftk 4 # of the reciprocal space (that form a BCC lattice !),
# repeated four times, with different shifts :
shiftk 0.5 0.5 0.5
0.5 0.0 0.0 # In cartesian coordinates, this grid is simple cubic, and
0.0 0.5 0.0 # actually corresponds to the
0.0 0.0 0.5 # so-called 4x4x4 Monkhorst-Pack grid
#Definition of the SCF procedure
nstep 20 # Maximal number of SCF cycles
toldfe 1.0d-6 # Will stop when, twice in a row, the difference
# between two consecutive evaluations of total energy
# differ by less than toldfe (in Hartree)
diemac 12.0 # Although this is not mandatory, it is worth to
# precondition the SCF cycle. The model dielectric
# function used as the standard preconditioner
# is described in the "dielng" input variable section.
# Here, we follow the prescription for bulk silicon.
# Berry phase calculation of the polarization
#********************************************
berryopt -1
rfdir 1 1 1
ndtset 3
jdtset 1 2 3
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E-00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
nbdbuf 0
Attachment:
InP.log
Description: Binary data
Version 5.1.3 of ABINIT
(sequential version, prepared for a i686_mingw32_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 22 Dec 2006.
- input file -> InP.in
- output file -> InP.outB
- root for input files -> InPi
- root for output files -> InPo
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 4 lnmax = 4 mband = 10 mffmem =
1
P mgfft = 36 mkmem = 2 mpssoang= 4 mpw =
2008
mqgrid = 1201 natom = 2 nfft = 46656 nkpt =
2
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 24 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 13.239 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 0.615 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 4 lnmax = 4 mband = 10 mffmem =
1
P mgfft = 36 mkmem = 6 mpssoang= 4 mpw =
2008
mqgrid = 1201 natom = 2 nfft = 46656 nkpt =
6
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.557 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.840 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 3 : the space group has not been recognized
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 5 ixc =
11
lmnmax = 4 lnmax = 4 mband = 10 mffmem =
1
P mgfft = 36 mkmem = 6 mpssoang= 4 mpw =
2008
mqgrid = 1201 natom = 2 nfft = 46656 nkpt =
6
nloalg = 4 nspden = 1 nspinor = 1 nsppol =
1
nsym = 4 n1xccc = 0 ntypat = 2 occopt =
1
================================================================================
P This job should need less than 14.557 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
WF disk file : 1.840 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
-outvars: echo values of preprocessed input variables --------
acell 1.1277698501E+01 1.1277698501E+01 1.1277698501E+01 Bohr
amu 3.09737620E+01 1.14820000E+02
berryopt -1
diemac 1.20000000E+01
ecut 2.40000000E+01 Hartree
ixc 11
jdtset 1 2 3
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kptrlen 2.25553970E+01
kptopt 1
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
P mkmem1 2
P mkmem2 6
P mkmem3 6
natom 2
nband1 10
nband2 10
nband3 10
ndtset 3
ngfft 36 36 36
nkpt1 2
nkpt2 6
nkpt3 6
nstep 20
nsym1 24
nsym2 4
nsym3 4
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 0
spgroup3 0
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 2
wtk1 0.75000 0.25000
wtk2 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk3 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4919752592E+00 1.4919752592E+00 1.4919752592E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4919752592E+00 1.4919752592E+00 1.4919752592E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4919752592E+00 1.4919752592E+00 1.4919752592E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -8.8670574046E-04 8.8670574046E-04 8.8670574046E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 8.8670574046E-04 -8.8670574046E-04 -8.8670574046E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 15.00000 49.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.6388493 5.6388493 G(1)= -0.0886706 0.0886706
0.0886706
R(2)= 5.6388493 0.0000000 5.6388493 G(2)= 0.0886706 -0.0886706
0.0886706
R(3)= 5.6388493 5.6388493 0.0000000 G(3)= 0.0886706 0.0886706
-0.0886706
Unit cell volume ucvol= 3.5859270E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704
--- Pseudopotential description
------------------------------------------------
- pspini: atom type 1 psp file is 15-P.GGA.fhi
- pspatm: opening atomic psp file 15-P.GGA.fhi
phosphorus, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof
(1996), l= 2 local
15.00000 5.00000 21003 znucl, zion, pspdat
6 11 3 2 499 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 1.26983417
--- l ekb(1:nproj) -->
0 4.175676
1 2.277966
3 -1.487146
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is 49-In-4d.GGA.fhi
- pspatm: opening atomic psp file 49-In-4d.GGA.fhi
indium, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof (1996),
l= 0 local
49.00000 13.00000 11001 znucl, zion, pspdat
6 11 3 0 547 0.00000
pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000
rchrg,fchrg,qchrg
1.024700 amesh (Hamman grid)
pspatm: epsatm= 79.60667622
--- l ekb(1:nproj) -->
1 0.368640
2 -7.380927
3 -3.868381
pspatm: atomic psp has been read and splines computed
1.45577719E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 10 bands with npw= 2008 for ikpt= 1
P newkpt: treating 10 bands with npw= 2000 for ikpt= 2
setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -60.766977695139 -6.077E+01 1.367E-01 6.044E+02 0.000E+00
0.000E+00
ETOT 2 -61.561499342199 -7.945E-01 3.014E-04 1.385E+02 0.000E+00
0.000E+00
ETOT 3 -61.567365852879 -5.867E-03 4.701E-04 1.191E+02 0.000E+00
0.000E+00
ETOT 4 -61.569955445888 -2.590E-03 5.449E-05 1.089E+02 0.000E+00
0.000E+00
ETOT 5 -61.588555325824 -1.860E-02 5.167E-04 1.211E+01 0.000E+00
0.000E+00
ETOT 6 -61.590818970939 -2.264E-03 6.218E-05 3.169E+00 0.000E+00
0.000E+00
ETOT 7 -61.591035843447 -2.169E-04 1.156E-05 6.880E-01 0.000E+00
0.000E+00
ETOT 8 -61.591087699241 -5.186E-05 5.301E-06 2.094E-02 0.000E+00
0.000E+00
ETOT 9 -61.591088407471 -7.082E-07 2.398E-08 5.501E-03 0.000E+00
0.000E+00
ETOT 10 -61.591088472736 -6.527E-08 5.999E-09 3.030E-03 0.000E+00
0.000E+00
At SCF step 10, etot is converged :
for the second time, diff in etot= 6.527E-08 < toldfe= 1.000E-06
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.210557971E-01
Ionic phase -7.500000000E-01
Total phase -1.271055797E+00
Remapping in [-1,1] 7.289442029E-01
Polarization 1.323587602E-02 (a.u. of charge)/bohr^2
Polarization 7.572875036E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.210557971E-01
Ionic phase -7.500000000E-01
Total phase -1.271055797E+00
Remapping in [-1,1] 7.289442029E-01
Polarization 1.323587602E-02 (a.u. of charge)/bohr^2
Polarization 7.572875036E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.210557971E-01
Ionic phase -7.500000000E-01
Total phase -1.271055797E+00
Remapping in [-1,1] 7.289442029E-01
Polarization 1.323587602E-02 (a.u. of charge)/bohr^2
Polarization 7.572875036E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.163871438E-01 -0.163871438E-01 -0.163871438E-01
Ionic: -0.235874121E-01 -0.235874121E-01 -0.235874121E-01
Total: 0.229252098E-01 0.229252098E-01 0.229252098E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.937586539E+00 -0.937586539E+00 -0.937586539E+00
Ionic: -0.134954818E+01 -0.134954818E+01 -0.134954818E+01
Total: 0.131166043E+01 0.131166043E+01 0.131166043E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.82872625E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.82872625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.82872625E-04 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 4.3170E-10; max= 5.9986E-09
-0.2500 0.5000 0.0000 1 5.99860E-09 kpt; spin; max resid(k); each
band:
1.88E-11 1.98E-11 1.22E-11 4.07E-11 6.33E-12 2.46E-10 3.01E-10 1.59E-10
1.36E-11 6.00E-09
-0.2500 0.0000 0.0000 1 7.91244E-10 kpt; spin; max resid(k); each
band:
2.53E-11 2.52E-11 2.52E-11 9.38E-12 9.15E-12 4.43E-10 3.76E-10 5.97E-11
5.43E-11 7.91E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
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
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.49197525925063 1.49197525925063 1.49197525925063
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00
e/A
length scales= 11.277698501000 11.277698501000 11.277698501000 bohr
= 5.967901037003 5.967901037003 5.967901037003 angstroms
Fermi (or HOMO) energy (hartree) = -0.00105 Average Vxc (hartree)=
-0.32620
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 10, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced
coord)
-0.51059 -0.50471 -0.50433 -0.50254 -0.50137 -0.32783 -0.17251
-0.07616
-0.04228 0.11022
kpt# 2, nband= 10, wtk= 0.25000, kpt= -0.2500 0.0000 0.0000 (reduced
coord)
-0.50830 -0.50589 -0.50589 -0.50184 -0.50184 -0.37141 -0.10644
-0.00105
-0.00105 0.07530
,Min el dens= 1.6401E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 1.6764E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7222
,Max el dens= 9.7306E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333
, next max= 9.7306E-01 el/bohr^3 at reduced coord. 0.1389 0.3056 0.3333
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 4.19141496611107E+01
Hartree energy = 1.80703472534582E+01
XC energy = -8.99527290473639E+00
Ewald energy = -4.40566361298633E+01
PspCore energy = 4.05969550590122E+00
Loc. psp. energy= -2.67709903660268E+01
NL psp energy= -4.58123814925795E+01
>>>>>>>>> Etotal= -6.15910884727358E+01
Other information on the energy :
Total energy(eV)= -1.67597879020513E+03 ; Band energy (Ha)=
-6.2153173967E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.82872625E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.82872625E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.82872625E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.3803E+00
GPa]
- sigma(1 1)= 5.38029769E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.38029769E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.38029769E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.6388493 5.6388493 G(1)= -0.0886706 0.0886706
0.0886706
R(2)= 5.6388493 0.0000000 5.6388493 G(2)= 0.0886706 -0.0886706
0.0886706
R(3)= 5.6388493 5.6388493 0.0000000 G(3)= 0.0886706 0.0886706
-0.0886706
Unit cell volume ucvol= 3.5859270E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704
--------------------------------------------------------------------------------
P newkpt: treating 10 bands with npw= 2008 for ikpt= 1
P newkpt: treating 10 bands with npw= 2008 for ikpt= 2
P newkpt: treating 10 bands with npw= 2000 for ikpt= 3
P newkpt: treating 10 bands with npw= 2008 for ikpt= 4
P newkpt: treating 10 bands with npw= 2000 for ikpt= 5
P newkpt: treating 10 bands with npw= 2008 for ikpt= 6
setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -60.853231068494 -6.085E+01 4.611E-01 5.785E+02 3.051E-02
3.051E-02
ETOT 2 -61.571356143088 -7.181E-01 2.707E-03 9.559E+01 2.769E-02
2.811E-03
ETOT 3 -61.572831222596 -1.475E-03 3.273E-04 9.417E+01 2.729E-03
8.198E-05
ETOT 4 -61.575498877320 -2.668E-03 5.331E-05 8.279E+01 1.865E-03
1.947E-03
ETOT 5 -61.589152593223 -1.365E-02 4.089E-04 9.133E+00 6.189E-03
4.242E-03
ETOT 6 -61.590832267016 -1.680E-03 4.387E-05 2.503E+00 5.131E-03
8.890E-04
ETOT 7 -61.591040191750 -2.079E-04 1.035E-05 5.274E-01 4.045E-04
1.294E-03
ETOT 8 -61.591082113503 -4.192E-05 3.658E-06 2.981E-02 9.465E-04
3.470E-04
ETOT 9 -61.591083235848 -1.122E-06 5.632E-08 2.705E-02 3.172E-04
6.642E-04
ETOT 10 -61.591084557231 -1.321E-06 2.495E-08 6.304E-03 1.790E-04
8.432E-04
ETOT 11 -61.591084859539 -3.023E-07 1.809E-08 5.955E-04 1.013E-04
7.419E-04
ETOT 12 -61.591084878832 -1.929E-08 1.504E-09 1.694E-04 1.843E-05
7.603E-04
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.929E-08 < toldfe= 1.000E-06
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.140499382E-01
Ionic phase -7.544335286E-01
Total phase -1.268483467E+00
Remapping in [-1,1] 7.315165331E-01
Polarization 1.328258336E-02 (a.u. of charge)/bohr^2
Polarization 7.599598529E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.280810154E-01
Ionic phase -7.455664714E-01
Total phase -1.273647487E+00
Remapping in [-1,1] 7.263525132E-01
Polarization 1.318881716E-02 (a.u. of charge)/bohr^2
Polarization 7.545950421E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.280810154E-01
Ionic phase -7.455664714E-01
Total phase -1.273647487E+00
Remapping in [-1,1] 7.263525132E-01
Polarization 1.318881716E-02 (a.u. of charge)/bohr^2
Polarization 7.545950421E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.166080860E-01 -0.163874482E-01 -0.163874482E-01
Ionic: -0.234479781E-01 -0.235874121E-01 -0.235874121E-01
Total: 0.228437014E-01 0.229249053E-01 0.229249053E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.950227699E+00 -0.937603956E+00 -0.937603956E+00
Ionic: -0.134157050E+01 -0.134954818E+01 -0.134954818E+01
Total: 0.130699695E+01 0.131164301E+01 0.131164301E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84211305E-04 sigma(3 2)= -3.73688822E-06
sigma(2 2)= 1.84182468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84182468E-04 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.1343E-10; max= 1.5037E-09
-0.2500 0.5000 0.0000 1 1.44736E-09 kpt; spin; max resid(k); each
band:
4.59E-12 5.23E-12 1.40E-12 3.09E-12 2.37E-12 1.93E-11 2.77E-11 8.06E-11
4.24E-12 1.45E-09
0.5000 -0.2500 0.0000 1 1.41598E-09 kpt; spin; max resid(k); each
band:
6.94E-12 4.24E-12 1.93E-12 2.34E-12 2.14E-12 2.17E-11 2.40E-11 8.55E-11
5.05E-12 1.42E-09
-0.2500 0.0000 0.0000 1 1.17143E-10 kpt; spin; max resid(k); each
band:
5.81E-12 1.92E-12 4.70E-13 3.14E-12 4.37E-13 4.35E-11 3.53E-11 5.23E-12
3.11E-12 1.17E-10
-0.2500 0.2500 0.2500 1 1.50374E-09 kpt; spin; max resid(k); each
band:
4.82E-12 8.58E-12 3.55E-13 2.80E-12 4.28E-13 2.08E-11 2.61E-11 9.31E-11
2.58E-12 1.50E-09
0.0000 -0.2500 0.0000 1 1.13552E-10 kpt; spin; max resid(k); each
band:
2.31E-12 3.74E-12 5.21E-13 4.15E-13 2.62E-12 4.16E-11 4.02E-11 4.22E-12
2.46E-12 1.14E-10
0.0000 0.5000 0.2500 1 1.41006E-09 kpt; spin; max resid(k); each
band:
4.31E-12 2.07E-12 4.65E-12 6.94E-12 4.58E-13 1.91E-11 2.63E-11 6.92E-11
6.04E-12 1.41E-09
reduced coordinates (array xred) for 2 atoms
-0.000886705740 0.000886705740 0.000886705740
0.250000000004 0.249999999996 0.249999999996
rms dE/dt= 3.5005E-03; max dE/dt= 4.2816E-03; dE/dt below (all hartree)
1 0.000000000000 0.004281558174 0.004281558174
2 0.000000000000 -0.004292819615 -0.004292819615
cartesian coordinates (angstrom) at end:
1 0.00529177210800 0.00000000000000 0.00000000000000
2 1.49197525922417 1.49197525925063 1.49197525925063
cartesian forces (hartree/bohr) at end:
1 -0.00076029500061 -0.00000000000000 -0.00000000000000
2 0.00076029500061 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.3895652E-04 7.6029500E-04 9.986E-07 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 -0.03909593832247 -0.00000000000000 -0.00000000000000
2 0.03909593832247 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.2572051E-02 3.9095938E-02 5.135E-05 0.000E+00 0.000E+00
e/A
length scales= 11.277698501000 11.277698501000 11.277698501000 bohr
= 5.967901037003 5.967901037003 5.967901037003 angstroms
Fermi (or HOMO) energy (hartree) = -0.00064 Average Vxc (hartree)=
-0.32623
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced
coord)
-0.51053 -0.50468 -0.50429 -0.50249 -0.50132 -0.32782 -0.17218
-0.07635
-0.04216 0.11017
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 -0.2500 0.0000 (reduced
coord)
-0.51056 -0.50464 -0.50427 -0.50249 -0.50133 -0.32769 -0.17276
-0.07589
-0.04227 0.11027
kpt# 3, nband= 10, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced
coord)
-0.50828 -0.50585 -0.50579 -0.50180 -0.50179 -0.37133 -0.10665
-0.00121
-0.00064 0.07550
kpt# 4, nband= 10, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced
coord)
-0.51054 -0.50469 -0.50423 -0.50251 -0.50132 -0.32770 -0.17266
-0.07633
-0.04198 0.11059
kpt# 5, nband= 10, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced
coord)
-0.50822 -0.50589 -0.50584 -0.50179 -0.50178 -0.37137 -0.10614
-0.00131
-0.00074 0.07516
kpt# 6, nband= 10, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced
coord)
-0.51054 -0.50463 -0.50433 -0.50248 -0.50132 -0.32781 -0.17228
-0.07591
-0.04245 0.10985
,Min el dens= 1.6395E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 1.6736E-03 el/bohr^3 at reduced coord. 0.7222 0.7778 0.7500
,Max el dens= 9.7310E-01 el/bohr^3 at reduced coord. 0.3333 0.1389 0.2222
, next max= 9.7310E-01 el/bohr^3 at reduced coord. 0.3056 0.1389 0.2222
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 4.19134005915532E+01
Hartree energy = 1.80699556166091E+01
XC energy = -8.99510073599950E+00
Ewald energy = -4.40565981663433E+01
PspCore energy = 4.05969550590122E+00
Loc. psp. energy= -2.67701865390181E+01
NL psp energy= -4.58122511515342E+01
>>>>>>>>> Etotal= -6.15910848788316E+01
Other information on the energy :
Total energy(eV)= -1.67597869241002E+03 ; Band energy (Ha)=
-6.2143955426E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84211305E-04 sigma(3 2)= -3.73688822E-06
sigma(2 2)= 1.84182468E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84182468E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4191E+00
GPa]
- sigma(1 1)= 5.41968301E+00 sigma(3 2)= -1.09943033E-01
- sigma(2 2)= 5.41883459E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.41883459E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3
==================================================================
Real(R)+Recip(G) space primitive vectors, cartesian coordinates
(Bohr,Bohr^-1):
R(1)= 0.0000000 5.6388493 5.6388493 G(1)= -0.0886706 0.0886706
0.0886706
R(2)= 5.6388493 0.0000000 5.6388493 G(2)= 0.0886706 -0.0886706
0.0886706
R(3)= 5.6388493 5.6388493 0.0000000 G(3)= 0.0886706 0.0886706
-0.0886706
Unit cell volume ucvol= 3.5859270E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 24.000 => boxcut(ratio)= 2.04704
--------------------------------------------------------------------------------
P newkpt: treating 10 bands with npw= 2008 for ikpt= 1
P newkpt: treating 10 bands with npw= 2008 for ikpt= 2
P newkpt: treating 10 bands with npw= 2000 for ikpt= 3
P newkpt: treating 10 bands with npw= 2008 for ikpt= 4
P newkpt: treating 10 bands with npw= 2000 for ikpt= 5
P newkpt: treating 10 bands with npw= 2008 for ikpt= 6
setup2: Arith. and geom. avg. npw (full set) are 2006.000 2005.997
initberry: for direction 1, nkstr = 2, nstr = 16
initberry: for direction 2, nkstr = 2, nstr = 16
initberry: for direction 3, nkstr = 2, nstr = 16
================================================================================
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -60.854721991568 -6.085E+01 4.631E-01 5.718E+02 2.752E-02
2.752E-02
ETOT 2 -61.573528642361 -7.188E-01 2.623E-03 8.539E+01 2.424E-02
3.281E-03
ETOT 3 -61.574278191028 -7.495E-04 2.868E-04 8.712E+01 3.328E-03
4.690E-05
ETOT 4 -61.576886066454 -2.608E-03 4.866E-05 7.565E+01 2.316E-03
2.269E-03
ETOT 5 -61.589282324813 -1.240E-02 3.788E-04 8.512E+00 7.819E-03
5.550E-03
ETOT 6 -61.590844589499 -1.562E-03 3.975E-05 2.337E+00 5.199E-03
3.516E-04
ETOT 7 -61.591042074413 -1.975E-04 9.981E-06 4.942E-01 2.025E-04
1.490E-04
ETOT 8 -61.591081782404 -3.971E-05 3.348E-06 3.107E-02 1.028E-03
1.177E-03
ETOT 9 -61.591083281088 -1.499E-06 7.469E-08 2.611E-02 3.061E-04
8.712E-04
ETOT 10 -61.591084578932 -1.298E-06 2.556E-08 6.032E-03 2.037E-04
6.674E-04
ETOT 11 -61.591084859864 -2.809E-07 1.786E-08 6.075E-04 1.019E-04
7.693E-04
ETOT 12 -61.591084878816 -1.895E-08 1.404E-09 1.734E-04 1.650E-05
7.528E-04
At SCF step 12, etot is converged :
for the second time, diff in etot= 1.895E-08 < toldfe= 1.000E-06
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
-0.04434 0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.280811496E-01
Ionic phase -7.455664712E-01
Total phase -1.273647621E+00
Remapping in [-1,1] 7.263523791E-01
Polarization 1.318881473E-02 (a.u. of charge)/bohr^2
Polarization 7.545949028E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.04434 -0.04434 0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.140495140E-01
Ionic phase -7.544335288E-01
Total phase -1.268483043E+00
Remapping in [-1,1] 7.315169572E-01
Polarization 1.328259106E-02 (a.u. of charge)/bohr^2
Polarization 7.599602935E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.04434 0.04434 -0.04434 (in cartesian coordinates - atomic units)
Number of strings: 16
Number of k points in string: 2
Summary of the results
Electronic Berry phase -5.140495140E-01
Ionic phase -7.544335288E-01
Total phase -1.268483043E+00
Remapping in [-1,1] 7.315169572E-01
Polarization 1.328259106E-02 (a.u. of charge)/bohr^2
Polarization 7.599602935E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.161667970E-01 -0.163874436E-01 -0.163874436E-01
Ionic: -0.237268461E-01 -0.235874121E-01 -0.235874121E-01
Total: 0.230061226E-01 0.229249099E-01 0.229249099E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been fold into [-1, 1])
Electronic: -0.924979450E+00 -0.937603695E+00 -0.937603695E+00
Ionic: -0.135752586E+01 -0.134954818E+01 -0.134954818E+01
Total: 0.131628984E+01 0.131164328E+01 0.131164328E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84210441E-04 sigma(3 2)= 3.65438566E-06
sigma(2 2)= 1.84181198E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84181198E-04 sigma(2 1)= 0.00000000E+00
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 1.0901E-10; max= 1.4037E-09
-0.2500 0.5000 0.0000 1 1.39756E-09 kpt; spin; max resid(k); each
band:
7.00E-12 4.54E-12 1.73E-12 4.01E-12 1.82E-12 2.07E-11 2.80E-11 7.71E-11
5.60E-12 1.40E-09
0.5000 -0.2500 0.0000 1 1.32398E-09 kpt; spin; max resid(k); each
band:
9.00E-12 3.66E-12 2.35E-12 3.22E-12 1.84E-12 2.35E-11 2.29E-11 8.22E-11
6.79E-12 1.32E-09
-0.2500 0.0000 0.0000 1 1.13175E-10 kpt; spin; max resid(k); each
band:
6.91E-12 4.18E-13 2.92E-12 6.81E-13 2.74E-12 4.31E-11 3.63E-11 2.71E-12
6.07E-12 1.13E-10
-0.2500 0.2500 0.2500 1 1.38221E-09 kpt; spin; max resid(k); each
band:
7.31E-12 7.55E-12 3.01E-13 3.05E-12 5.27E-13 2.38E-11 2.56E-11 9.10E-11
2.92E-12 1.38E-09
0.0000 -0.2500 0.0000 1 1.08834E-10 kpt; spin; max resid(k); each
band:
3.74E-12 8.67E-13 4.68E-12 2.00E-12 5.26E-13 4.05E-11 4.11E-11 2.21E-12
5.41E-12 1.09E-10
0.0000 0.5000 0.2500 1 1.40366E-09 kpt; spin; max resid(k); each
band:
6.59E-12 1.60E-12 4.89E-12 7.09E-12 5.19E-13 2.01E-11 2.62E-11 6.67E-11
6.31E-12 1.40E-09
reduced coordinates (array xred) for 2 atoms
0.000886705740 -0.000886705740 -0.000886705740
0.250000000004 0.249999999996 0.249999999996
rms dE/dt= 3.4659E-03; max dE/dt= 4.2244E-03; dE/dt below (all hartree)
1 0.000000000000 -0.004265246641 -0.004265246641
2 0.000000000000 0.004224420280 0.004224420280
cartesian coordinates (angstrom) at end:
1 -0.00529177210800 0.00000000000000 0.00000000000000
2 1.49197525922417 1.49197525925063 1.49197525925063
cartesian forces (hartree/bohr) at end:
1 0.00075278363936 -0.00000000000000 -0.00000000000000
2 -0.00075278363936 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.3461984E-04 7.5278364E-04 3.620E-06 0.000E+00 0.000E+00
h/b
cartesian forces (eV/Angstrom) at end:
1 0.03870968862195 -0.00000000000000 -0.00000000000000
2 -0.03870968862195 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.2349049E-02 3.8709689E-02 1.862E-04 0.000E+00 0.000E+00
e/A
length scales= 11.277698501000 11.277698501000 11.277698501000 bohr
= 5.967901037003 5.967901037003 5.967901037003 angstroms
Fermi (or HOMO) energy (hartree) = -0.00064 Average Vxc (hartree)=
-0.32623
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 10, wtk= 0.25000, kpt= -0.2500 0.5000 0.0000 (reduced
coord)
-0.51056 -0.50464 -0.50427 -0.50249 -0.50133 -0.32769 -0.17276
-0.07589
-0.04227 0.11027
kpt# 2, nband= 10, wtk= 0.25000, kpt= 0.5000 -0.2500 0.0000 (reduced
coord)
-0.51053 -0.50468 -0.50429 -0.50249 -0.50132 -0.32782 -0.17217
-0.07635
-0.04216 0.11017
kpt# 3, nband= 10, wtk= 0.12500, kpt= -0.2500 0.0000 0.0000 (reduced
coord)
-0.50822 -0.50589 -0.50584 -0.50179 -0.50178 -0.37137 -0.10614
-0.00131
-0.00074 0.07516
kpt# 4, nband= 10, wtk= 0.12500, kpt= -0.2500 0.2500 0.2500 (reduced
coord)
-0.51054 -0.50463 -0.50433 -0.50248 -0.50132 -0.32782 -0.17228
-0.07591
-0.04245 0.10984
kpt# 5, nband= 10, wtk= 0.12500, kpt= 0.0000 -0.2500 0.0000 (reduced
coord)
-0.50828 -0.50585 -0.50579 -0.50180 -0.50179 -0.37133 -0.10665
-0.00121
-0.00064 0.07550
kpt# 6, nband= 10, wtk= 0.12500, kpt= 0.0000 0.5000 0.2500 (reduced
coord)
-0.51054 -0.50469 -0.50423 -0.50251 -0.50132 -0.32770 -0.17266
-0.07633
-0.04198 0.11059
,Min el dens= 1.6395E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7500
, next min= 1.6736E-03 el/bohr^3 at reduced coord. 0.7500 0.7500 0.7222
,Max el dens= 9.7310E-01 el/bohr^3 at reduced coord. 0.2222 0.3056 0.3333
, next max= 9.7310E-01 el/bohr^3 at reduced coord. 0.1389 0.3056 0.3333
--------------------------------------------------------------------------------
Components of total free energy (in Hartree) :
Kinetic energy = 4.19133984633897E+01
Hartree energy = 1.80699512641219E+01
XC energy = -8.99510001866845E+00
Ewald energy = -4.40565981663441E+01
PspCore energy = 4.05969550590122E+00
Loc. psp. energy= -2.67701825209675E+01
NL psp energy= -4.58122494062484E+01
>>>>>>>>> Etotal= -6.15910848788156E+01
Other information on the energy :
Total energy(eV)= -1.67597869240959E+03 ; Band energy (Ha)=
-6.2143955462E+00
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84210441E-04 sigma(3 2)= 3.65438566E-06
sigma(2 2)= 1.84181198E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84181198E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4191E+00
GPa]
- sigma(1 1)= 5.41965759E+00 sigma(3 2)= 1.07515724E-01
- sigma(2 2)= 5.41879722E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.41879722E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S)
==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.1277698501E+01 1.1277698501E+01 1.1277698501E+01 Bohr
amu 3.09737620E+01 1.14820000E+02
berryopt -1
diemac 1.20000000E+01
ecut 2.40000000E+01 Hartree
etotal1 -6.1591088473E+01
etotal2 -6.1591084879E+01
etotal3 -6.1591084879E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -7.6029500061E-04 -0.0000000000E+00 -0.0000000000E+00
7.6029500061E-04 -0.0000000000E+00 -0.0000000000E+00
fcart3 7.5278363936E-04 -0.0000000000E+00 -0.0000000000E+00
-7.5278363936E-04 -0.0000000000E+00 -0.0000000000E+00
ixc 11
jdtset 1 2 3
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kpt3 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 2.50000000E-01
kptrlen 2.25553970E+01
kptopt 1
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
P mkmem1 2
P mkmem2 6
P mkmem3 6
natom 2
nband1 10
nband2 10
nband3 10
ndtset 3
ngfft 36 36 36
nkpt1 2
nkpt2 6
nkpt3 6
nstep 20
nsym1 24
nsym2 4
nsym3 4
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 0.000000
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup1 216
spgroup2 0
spgroup3 0
strten1 1.8287262537E-04 1.8287262537E-04 1.8287262537E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.8421130543E-04 1.8418246804E-04 1.8418246804E-04
-3.7368882167E-06 0.0000000000E+00 0.0000000000E+00
strten3 1.8421044132E-04 1.8418119812E-04 1.8418119812E-04
3.6543856592E-06 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
symafm2 1 1 1 1
symafm3 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
symrel3 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0
-1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000
toldfe 1.00000000E-06 Hartree
typat 1 2
wtk1 0.75000 0.25000
wtk2 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
wtk3 0.25000 0.25000 0.12500 0.12500 0.12500 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4919752593E+00 1.4919752593E+00 1.4919752593E+00
xangst2 5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4919752592E+00 1.4919752593E+00 1.4919752593E+00
xangst3 -5.2917721080E-03 0.0000000000E+00 0.0000000000E+00
1.4919752592E+00 1.4919752593E+00 1.4919752593E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart2 1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xcart3 -1.0000000000E-02 0.0000000000E+00 0.0000000000E+00
2.8194246252E+00 2.8194246252E+00 2.8194246252E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred2 -8.8670574046E-04 8.8670574046E-04 8.8670574046E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
xred3 8.8670574046E-04 -8.8670574046E-04 -8.8670574046E-04
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 15.00000 49.00000
================================================================================
- Total cpu time (s,m,h): 806.4 13.44 0.224
- Total wall clock time (s,m,h): 806.4 13.44 0.224
- 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) 492.487 61.1 492.544 61.1 9576
- nonlop(apply) 127.889 15.9 127.850 15.9 9576
- fourwf(den) 40.516 5.0 40.515 5.0 1476
- nonlop(forces) 23.859 3.0 23.859 3.0 1476
- projbd 16.562 2.1 16.574 2.1 15312
- fourdp 12.439 1.5 12.442 1.5 469
- vtowfk(ssdiag) 6.203 0.8 6.208 0.8 -1
- xc:pot/=fourdp 4.265 0.5 4.263 0.5 37
- 58 others 15.577 1.9 15.515 1.9
- subtotal 739.797 91.7 739.770 91.7
================================================================================
Calculation completed.
Delivered 2 WARNINGs and 2 COMMENTs to log file.
+Overall time at end (sec) : cpu= 806.4 wall= 806.4
- Ferroelectric spontaneous polarization, Li Mingkai, 12/22/2006
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