vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.11.12 20:02:14
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = TMOS
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 800
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: TMOS
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.476 0.574 0.450- 2 1.83 5 1.84 3 1.84 4 1.86
2 0.480 0.752 0.408- 6 1.50 1 1.83
3 0.564 0.548 0.611- 7 1.51 1 1.84
4 0.559 0.478 0.315- 8 1.51 1 1.86
5 0.301 0.520 0.467- 9 1.50 1 1.84
6 0.405 0.773 0.280- 10 1.09 12 1.09 11 1.09 2 1.50
7 0.489 0.620 0.720- 15 1.09 14 1.09 13 1.09 3 1.51
8 0.620 0.350 0.367- 18 1.08 16 1.09 17 1.09 4 1.51
9 0.224 0.625 0.542- 20 1.09 21 1.09 19 1.09 5 1.50
10 0.365 0.874 0.277- 6 1.09
11 0.322 0.702 0.274- 6 1.09
12 0.472 0.758 0.196- 6 1.09
13 0.419 0.551 0.768- 7 1.09
14 0.434 0.704 0.677- 7 1.09
15 0.559 0.657 0.794- 7 1.09
16 0.726 0.367 0.389- 8 1.09
17 0.611 0.272 0.292- 8 1.09
18 0.569 0.319 0.458- 8 1.08
19 0.293 0.696 0.587- 9 1.09
20 0.165 0.577 0.620- 9 1.09
21 0.158 0.678 0.473- 9 1.09
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476206920 0.573839730 0.450486160
0.479678840 0.752166130 0.407828840
0.563631320 0.548219390 0.610824840
0.558558550 0.477672460 0.314774990
0.301045050 0.519911970 0.467125410
0.404633700 0.772945620 0.280021650
0.488863710 0.620118180 0.719898500
0.620244150 0.350240140 0.367378400
0.223990960 0.624770260 0.542005660
0.365131530 0.874378960 0.277147950
0.322315890 0.701645700 0.274347530
0.471835700 0.757610470 0.195633680
0.418799260 0.551432700 0.767634010
0.433825280 0.703954000 0.677058740
0.559442940 0.657329800 0.794128980
0.725649220 0.367365890 0.389244160
0.611283320 0.272171290 0.291727100
0.569084620 0.318602250 0.457672550
0.293493890 0.695675010 0.586988400
0.164708880 0.577475960 0.620277420
0.157915520 0.677506480 0.473205310
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
number of dos NEDOS = 301 number of ions NIONS = 21
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 4 4 12
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = TMOS
POSCAR = TMOS
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 800; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 56.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 47.62 321.35
Fermi-wavevector in a.u.,A,eV,Ry = 0.626331 1.183595 5.337443 0.392291
Thomas-Fermi vector in A = 1.687547
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 12
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47620692 0.57383973 0.45048616
0.47967884 0.75216613 0.40782884
0.56363132 0.54821939 0.61082484
0.55855855 0.47767246 0.31477499
0.30104505 0.51991197 0.46712541
0.40463370 0.77294562 0.28002165
0.48886371 0.62011818 0.71989850
0.62024415 0.35024014 0.36737840
0.22399096 0.62477026 0.54200566
0.36513153 0.87437896 0.27714795
0.32231589 0.70164570 0.27434753
0.47183570 0.75761047 0.19563368
0.41879926 0.55143270 0.76763401
0.43382528 0.70395400 0.67705874
0.55944294 0.65732980 0.79412898
0.72564922 0.36736589 0.38924416
0.61128332 0.27217129 0.29172710
0.56908462 0.31860225 0.45767255
0.29349389 0.69567501 0.58698840
0.16470888 0.57747596 0.62027742
0.15791552 0.67750648 0.47320531
position of ions in cartesian coordinates (Angst):
4.76206920 5.73839730 4.50486160
4.79678840 7.52166130 4.07828840
5.63631320 5.48219390 6.10824840
5.58558550 4.77672460 3.14774990
3.01045050 5.19911970 4.67125410
4.04633700 7.72945620 2.80021650
4.88863710 6.20118180 7.19898500
6.20244150 3.50240140 3.67378400
2.23990960 6.24770260 5.42005660
3.65131530 8.74378960 2.77147950
3.22315890 7.01645700 2.74347530
4.71835700 7.57610470 1.95633680
4.18799260 5.51432700 7.67634010
4.33825280 7.03954000 6.77058740
5.59442940 6.57329800 7.94128980
7.25649220 3.67365890 3.89244160
6.11283320 2.72171290 2.91727100
5.69084620 3.18602250 4.57672550
2.93493890 6.95675010 5.86988400
1.64708880 5.77475960 6.20277420
1.57915520 6.77506480 4.73205310
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 87708. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1795. kBytes
fftplans : 9085. kBytes
grid : 23320. kBytes
one-center: 64. kBytes
wavefun : 23444. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 56.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1035 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.3978169E+03 (-0.1695358E+04)
number of electron 56.0000000 magnetization
augmentation part 56.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3553.79752211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.52522946
PAW double counting = 1934.01822193 -1926.00377941
entropy T*S EENTRO = 0.02379110
eigenvalues EBANDS = -346.52000941
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.81686751 eV
energy without entropy = 397.79307641 energy(sigma->0) = 397.80893714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4121376E+03 (-0.3968191E+03)
number of electron 56.0000000 magnetization
augmentation part 56.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3553.79752211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.52522946
PAW double counting = 1934.01822193 -1926.00377941
entropy T*S EENTRO = 0.00388639
eigenvalues EBANDS = -758.63769238
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.32072017 eV
energy without entropy = -14.32460657 energy(sigma->0) = -14.32201564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1055611E+03 (-0.1050229E+03)
number of electron 56.0000000 magnetization
augmentation part 56.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3553.79752211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.52522946
PAW double counting = 1934.01822193 -1926.00377941
entropy T*S EENTRO = 0.02994894
eigenvalues EBANDS = -864.22489838
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.88186362 eV
energy without entropy = -119.91181256 energy(sigma->0) = -119.89184660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4628722E+01 (-0.4612583E+01)
number of electron 56.0000000 magnetization
augmentation part 56.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3553.79752211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.52522946
PAW double counting = 1934.01822193 -1926.00377941
entropy T*S EENTRO = 0.02884160
eigenvalues EBANDS = -868.85251344
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.51058603 eV
energy without entropy = -124.53942763 energy(sigma->0) = -124.52019989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9860922E-01 (-0.9848315E-01)
number of electron 56.0000072 magnetization
augmentation part 3.3823367 magnetization
Broyden mixing:
rms(total) = 0.19203E+01 rms(broyden)= 0.19178E+01
rms(prec ) = 0.25154E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3553.79752211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.52522946
PAW double counting = 1934.01822193 -1926.00377941
entropy T*S EENTRO = 0.02882981
eigenvalues EBANDS = -868.95111087
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.60919524 eV
energy without entropy = -124.63802505 energy(sigma->0) = -124.61880518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.9309552E+01 (-0.2344574E+01)
number of electron 56.0000061 magnetization
augmentation part 2.8931622 magnetization
Broyden mixing:
rms(total) = 0.98313E+00 rms(broyden)= 0.98270E+00
rms(prec ) = 0.11850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2425
1.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3658.88563618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 186.83512543
PAW double counting = 2706.04595480 -2699.14096760
entropy T*S EENTRO = 0.02602788
eigenvalues EBANDS = -759.75108324
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.29964296 eV
energy without entropy = -115.32567084 energy(sigma->0) = -115.30831892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1382471E+01 (-0.3014945E+00)
number of electron 56.0000061 magnetization
augmentation part 2.8864148 magnetization
Broyden mixing:
rms(total) = 0.46951E+00 rms(broyden)= 0.46943E+00
rms(prec ) = 0.57663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
1.0282 1.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3697.64528005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 189.25901572
PAW double counting = 3444.63297602 -3437.64627088
entropy T*S EENTRO = 0.01973608
eigenvalues EBANDS = -722.10828452
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.91717168 eV
energy without entropy = -113.93690776 energy(sigma->0) = -113.92375038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3962215E+00 (-0.7581113E-01)
number of electron 56.0000062 magnetization
augmentation part 2.8899428 magnetization
Broyden mixing:
rms(total) = 0.17412E+00 rms(broyden)= 0.17403E+00
rms(prec ) = 0.24477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
2.1038 1.0026 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3724.22440375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 190.93965943
PAW double counting = 3886.13027149 -3879.12408003
entropy T*S EENTRO = 0.02639495
eigenvalues EBANDS = -696.83972821
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.52095016 eV
energy without entropy = -113.54734512 energy(sigma->0) = -113.52974848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.7715309E-01 (-0.3333080E-01)
number of electron 56.0000062 magnetization
augmentation part 2.8732351 magnetization
Broyden mixing:
rms(total) = 0.86240E-01 rms(broyden)= 0.86090E-01
rms(prec ) = 0.14202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3600
2.2428 1.5648 0.9825 0.6499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3737.20048219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.60545670
PAW double counting = 3996.74727191 -3989.74115410
entropy T*S EENTRO = 0.02289520
eigenvalues EBANDS = -684.44872055
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.44379708 eV
energy without entropy = -113.46669228 energy(sigma->0) = -113.45142881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.3216795E-01 (-0.5032942E-02)
number of electron 56.0000062 magnetization
augmentation part 2.8670561 magnetization
Broyden mixing:
rms(total) = 0.44063E-01 rms(broyden)= 0.44047E-01
rms(prec ) = 0.87101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
2.0978 1.8202 0.8323 0.8323 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3744.56074606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.88227199
PAW double counting = 4016.39930840 -4009.37405662
entropy T*S EENTRO = 0.02464814
eigenvalues EBANDS = -677.35399093
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.41162913 eV
energy without entropy = -113.43627727 energy(sigma->0) = -113.41984518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.3398680E-02 (-0.3839394E-02)
number of electron 56.0000062 magnetization
augmentation part 2.8761500 magnetization
Broyden mixing:
rms(total) = 0.39863E-01 rms(broyden)= 0.39761E-01
rms(prec ) = 0.74797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
2.2567 2.2567 1.0383 1.0383 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3748.50999960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.91901243
PAW double counting = 3989.74460889 -3982.69632240
entropy T*S EENTRO = 0.02531389
eigenvalues EBANDS = -673.46177961
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.40823045 eV
energy without entropy = -113.43354434 energy(sigma->0) = -113.41666841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4260111E-03 (-0.7227662E-02)
number of electron 56.0000063 magnetization
augmentation part 2.8741514 magnetization
Broyden mixing:
rms(total) = 0.46765E-01 rms(broyden)= 0.46604E-01
rms(prec ) = 0.73533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4087
2.6137 2.6137 1.3951 0.9149 0.9149 0.7043 0.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3755.36125170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.06375775
PAW double counting = 3967.03541489 -3959.98275193
entropy T*S EENTRO = 0.02622921
eigenvalues EBANDS = -666.76099063
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.40865646 eV
energy without entropy = -113.43488567 energy(sigma->0) = -113.41739953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1188403E-02 (-0.9637612E-02)
number of electron 56.0000062 magnetization
augmentation part 2.8739989 magnetization
Broyden mixing:
rms(total) = 0.53682E-01 rms(broyden)= 0.53454E-01
rms(prec ) = 0.78748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.6248 2.6248 1.3124 1.0123 0.8308 0.8308 0.8021 0.4886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3758.02057369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.09781690
PAW double counting = 3955.41745355 -3948.36022905
entropy T*S EENTRO = 0.02590177
eigenvalues EBANDS = -664.14115029
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.40984486 eV
energy without entropy = -113.43574663 energy(sigma->0) = -113.41847878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5544302E-03 (-0.1125797E-02)
number of electron 56.0000062 magnetization
augmentation part 2.8707114 magnetization
Broyden mixing:
rms(total) = 0.24270E-01 rms(broyden)= 0.24249E-01
rms(prec ) = 0.37338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
3.6268 2.4091 1.6881 1.5304 0.9192 0.9192 0.7220 0.5934 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3759.08585962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.12378346
PAW double counting = 3959.65474575 -3952.59930219
entropy T*S EENTRO = 0.02489999
eigenvalues EBANDS = -663.09849377
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.40929043 eV
energy without entropy = -113.43419042 energy(sigma->0) = -113.41759043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7481754E-02 (-0.1661830E-02)
number of electron 56.0000062 magnetization
augmentation part 2.8688509 magnetization
Broyden mixing:
rms(total) = 0.18759E-01 rms(broyden)= 0.18590E-01
rms(prec ) = 0.27683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5208
4.4728 2.4884 2.1902 1.2418 0.9512 0.9512 0.9925 0.7635 0.5783 0.5783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.27805694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.14101943
PAW double counting = 3962.72759553 -3955.66751662
entropy T*S EENTRO = 0.02511400
eigenvalues EBANDS = -660.93586353
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.41677219 eV
energy without entropy = -113.44188618 energy(sigma->0) = -113.42514352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3036971E-02 (-0.1894665E-03)
number of electron 56.0000062 magnetization
augmentation part 2.8697819 magnetization
Broyden mixing:
rms(total) = 0.86496E-02 rms(broyden)= 0.86453E-02
rms(prec ) = 0.12825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
4.9420 2.5498 2.3488 1.3890 1.0470 1.0470 0.9084 0.9084 0.7301 0.5983
0.5983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.57683364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.13245144
PAW double counting = 3963.29729184 -3956.23668247
entropy T*S EENTRO = 0.02482361
eigenvalues EBANDS = -660.63179589
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.41980916 eV
energy without entropy = -113.44463277 energy(sigma->0) = -113.42808369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3369261E-02 (-0.4737045E-04)
number of electron 56.0000062 magnetization
augmentation part 2.8702216 magnetization
Broyden mixing:
rms(total) = 0.86061E-02 rms(broyden)= 0.86049E-02
rms(prec ) = 0.12726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
5.9585 2.7896 2.3414 1.7797 1.1102 1.1102 0.9818 0.9818 0.8132 0.8132
0.5862 0.5862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.74755507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.12606187
PAW double counting = 3965.39598972 -3958.33653802
entropy T*S EENTRO = 0.02491341
eigenvalues EBANDS = -660.45698628
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42317842 eV
energy without entropy = -113.44809183 energy(sigma->0) = -113.43148289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1962434E-02 (-0.9918929E-04)
number of electron 56.0000062 magnetization
augmentation part 2.8703180 magnetization
Broyden mixing:
rms(total) = 0.23016E-02 rms(broyden)= 0.22268E-02
rms(prec ) = 0.34109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
6.7751 3.1997 2.3176 2.3176 1.2755 1.0987 1.0987 0.9578 0.8666 0.8666
0.7998 0.5869 0.5869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.79169667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.12069843
PAW double counting = 3965.32087028 -3958.26253849
entropy T*S EENTRO = 0.02478501
eigenvalues EBANDS = -660.40819536
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42514085 eV
energy without entropy = -113.44992586 energy(sigma->0) = -113.43340252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1013991E-02 (-0.1310329E-04)
number of electron 56.0000062 magnetization
augmentation part 2.8702630 magnetization
Broyden mixing:
rms(total) = 0.24319E-02 rms(broyden)= 0.24286E-02
rms(prec ) = 0.32162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8213
7.2975 3.7778 2.3524 2.3524 1.8492 1.1891 1.1891 0.9949 0.9949 0.5866
0.5866 0.7971 0.7971 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.70874919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11629747
PAW double counting = 3964.80490048 -3957.74683496
entropy T*S EENTRO = 0.02476153
eigenvalues EBANDS = -660.48746612
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42615484 eV
energy without entropy = -113.45091637 energy(sigma->0) = -113.43440868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2470850E-03 (-0.2943938E-05)
number of electron 56.0000062 magnetization
augmentation part 2.8702024 magnetization
Broyden mixing:
rms(total) = 0.96947E-03 rms(broyden)= 0.96873E-03
rms(prec ) = 0.13466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
7.6298 4.2181 2.4194 2.4194 1.8507 1.2582 1.1066 1.1066 1.0182 1.0182
0.5868 0.5868 0.8367 0.8367 0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.71179860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11704115
PAW double counting = 3964.74627675 -3957.68784929
entropy T*S EENTRO = 0.02477533
eigenvalues EBANDS = -660.48578322
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42640193 eV
energy without entropy = -113.45117726 energy(sigma->0) = -113.43466037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.9873859E-04 (-0.2104499E-05)
number of electron 56.0000062 magnetization
augmentation part 2.8701543 magnetization
Broyden mixing:
rms(total) = 0.52149E-03 rms(broyden)= 0.51481E-03
rms(prec ) = 0.77319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8359
7.7503 4.4641 2.6814 2.3213 1.6353 1.6353 1.1866 1.1866 0.5868 0.5868
1.0055 1.0055 0.8296 0.8296 0.7777 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.70404396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11705508
PAW double counting = 3964.69066746 -3957.63204032
entropy T*S EENTRO = 0.02479518
eigenvalues EBANDS = -660.49387006
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42650067 eV
energy without entropy = -113.45129584 energy(sigma->0) = -113.43476573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3676808E-04 (-0.4860156E-06)
number of electron 56.0000062 magnetization
augmentation part 2.8701754 magnetization
Broyden mixing:
rms(total) = 0.23409E-03 rms(broyden)= 0.23324E-03
rms(prec ) = 0.30358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8636
7.9297 4.7203 2.5517 2.5517 2.0476 1.5208 1.3691 1.3691 1.0341 1.0341
0.5868 0.5868 0.9576 0.9576 0.8461 0.8461 0.7719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.71114962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11736718
PAW double counting = 3964.64878679 -3957.59013715
entropy T*S EENTRO = 0.02478613
eigenvalues EBANDS = -660.48712671
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42653743 eV
energy without entropy = -113.45132356 energy(sigma->0) = -113.43479948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2393777E-04 (-0.1830772E-06)
number of electron 56.0000062 magnetization
augmentation part 2.8701940 magnetization
Broyden mixing:
rms(total) = 0.83497E-04 rms(broyden)= 0.83035E-04
rms(prec ) = 0.12849E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8641
8.0314 4.8112 2.8948 2.4880 1.7707 1.7707 1.4765 1.4765 1.0828 1.0828
0.5868 0.5868 1.0855 1.0855 0.8442 0.8442 0.7784 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.70845809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11720411
PAW double counting = 3964.62493336 -3957.56633864
entropy T*S EENTRO = 0.02478553
eigenvalues EBANDS = -660.48962359
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42656137 eV
energy without entropy = -113.45134691 energy(sigma->0) = -113.43482322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.9825038E-05 (-0.9293232E-07)
number of electron 56.0000062 magnetization
augmentation part 2.8701940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 11.89623751
Ewald energy TEWEN = 1527.30368060
-Hartree energ DENC = -3761.70759449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.11718113
PAW double counting = 3964.61840885 -3957.55984292
entropy T*S EENTRO = 0.02478648
eigenvalues EBANDS = -660.49044619
atomic energy EATOM = 2570.37101784
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.42657120 eV
energy without entropy = -113.45135767 energy(sigma->0) = -113.43483336
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.6850 2 -79.5525 3 -79.6608 4 -79.5864 5 -79.6354
6 -58.7861 7 -58.9214 8 -58.7296 9 -58.8699 10 -41.3334
11 -41.3586 12 -41.1830 13 -41.3447 14 -41.6478 15 -41.3999
16 -41.1378 17 -41.2213 18 -41.3271 19 -41.6114 20 -41.3861
21 -41.3308
E-fermi : -5.4292 XC(G=0): -2.3963 alpha+bet : -1.2716
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9432 2.00000
2 -23.4041 2.00000
3 -23.3595 2.00000
4 -23.2744 2.00000
5 -16.2771 2.00000
6 -15.9096 2.00000
7 -15.8483 2.00000
8 -15.7569 2.00000
9 -12.3957 2.00000
10 -10.8590 2.00000
11 -10.6435 2.00000
12 -10.3340 2.00000
13 -10.0391 2.00000
14 -9.8547 2.00000
15 -9.6964 2.00000
16 -9.6177 2.00000
17 -9.5382 2.00000
18 -9.4805 2.00000
19 -9.4422 2.00000
20 -9.3103 2.00000
21 -7.8810 2.00000
22 -6.9048 2.00000
23 -6.7637 2.00000
24 -6.5225 2.00000
25 -6.0384 2.00014
26 -5.9393 2.00185
27 -5.6184 2.03717
28 -5.5807 1.95659
29 -0.8892 -0.00000
30 -0.0460 0.00000
31 0.6166 0.00000
32 0.7921 0.00000
33 1.1028 0.00000
34 1.1877 0.00000
35 1.2268 0.00000
36 1.4191 0.00000
37 1.6933 0.00000
38 1.9188 0.00000
39 1.9908 0.00000
40 2.1595 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.9436 2.00000
2 -23.4045 2.00000
3 -23.3600 2.00000
4 -23.2749 2.00000
5 -16.2772 2.00000
6 -15.9099 2.00000
7 -15.8484 2.00000
8 -15.7572 2.00000
9 -12.3962 2.00000
10 -10.8591 2.00000
11 -10.6439 2.00000
12 -10.3344 2.00000
13 -10.0397 2.00000
14 -9.8552 2.00000
15 -9.6989 2.00000
16 -9.6176 2.00000
17 -9.5387 2.00000
18 -9.4809 2.00000
19 -9.4423 2.00000
20 -9.3111 2.00000
21 -7.8822 2.00000
22 -6.9059 2.00000
23 -6.7641 2.00000
24 -6.5228 2.00000
25 -6.0395 2.00014
26 -5.9395 2.00183
27 -5.6193 2.03841
28 -5.5819 1.96029
29 -0.8839 -0.00000
30 0.1109 0.00000
31 0.4055 0.00000
32 0.8096 0.00000
33 0.9707 0.00000
34 1.1901 0.00000
35 1.2845 0.00000
36 1.4845 0.00000
37 1.6800 0.00000
38 1.7475 0.00000
39 1.8569 0.00000
40 2.0215 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.9435 2.00000
2 -23.4046 2.00000
3 -23.3600 2.00000
4 -23.2748 2.00000
5 -16.2772 2.00000
6 -15.9094 2.00000
7 -15.8488 2.00000
8 -15.7573 2.00000
9 -12.3963 2.00000
10 -10.8601 2.00000
11 -10.6444 2.00000
12 -10.3343 2.00000
13 -10.0406 2.00000
14 -9.8542 2.00000
15 -9.6967 2.00000
16 -9.6183 2.00000
17 -9.5398 2.00000
18 -9.4794 2.00000
19 -9.4431 2.00000
20 -9.3098 2.00000
21 -7.8815 2.00000
22 -6.9044 2.00000
23 -6.7658 2.00000
24 -6.5236 2.00000
25 -6.0392 2.00014
26 -5.9399 2.00182
27 -5.6205 2.04000
28 -5.5813 1.95855
29 -0.8898 -0.00000
30 0.0647 0.00000
31 0.3425 0.00000
32 0.7147 0.00000
33 1.2136 0.00000
34 1.2408 0.00000
35 1.4170 0.00000
36 1.4620 0.00000
37 1.6163 0.00000
38 1.7429 0.00000
39 1.8471 0.00000
40 2.1147 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.9435 2.00000
2 -23.4046 2.00000
3 -23.3600 2.00000
4 -23.2749 2.00000
5 -16.2771 2.00000
6 -15.9105 2.00000
7 -15.8477 2.00000
8 -15.7576 2.00000
9 -12.3961 2.00000
10 -10.8587 2.00000
11 -10.6446 2.00000
12 -10.3339 2.00000
13 -10.0426 2.00000
14 -9.8555 2.00000
15 -9.6969 2.00000
16 -9.6164 2.00000
17 -9.5394 2.00000
18 -9.4828 2.00000
19 -9.4391 2.00000
20 -9.3124 2.00000
21 -7.8822 2.00000
22 -6.9028 2.00000
23 -6.7654 2.00000
24 -6.5241 2.00000
25 -6.0386 2.00014
26 -5.9375 2.00192
27 -5.6221 2.04201
28 -5.5807 1.95668
29 -0.8813 -0.00000
30 0.0543 0.00000
31 0.3675 0.00000
32 0.8645 0.00000
33 1.0196 0.00000
34 1.2294 0.00000
35 1.2749 0.00000
36 1.5070 0.00000
37 1.5808 0.00000
38 1.7562 0.00000
39 1.8791 0.00000
40 2.0257 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -23.9435 2.00000
2 -23.4046 2.00000
3 -23.3600 2.00000
4 -23.2748 2.00000
5 -16.2772 2.00000
6 -15.9095 2.00000
7 -15.8488 2.00000
8 -15.7574 2.00000
9 -12.3964 2.00000
10 -10.8596 2.00000
11 -10.6443 2.00000
12 -10.3342 2.00000
13 -10.0406 2.00000
14 -9.8543 2.00000
15 -9.6983 2.00000
16 -9.6176 2.00000
17 -9.5397 2.00000
18 -9.4792 2.00000
19 -9.4429 2.00000
20 -9.3098 2.00000
21 -7.8817 2.00000
22 -6.9048 2.00000
23 -6.7655 2.00000
24 -6.5231 2.00000
25 -6.0393 2.00014
26 -5.9390 2.00186
27 -5.6206 2.04006
28 -5.5815 1.95907
29 -0.8888 -0.00000
30 0.1719 0.00000
31 0.5364 0.00000
32 0.7015 0.00000
33 0.7628 0.00000
34 0.9862 0.00000
35 1.2350 0.00000
36 1.6111 0.00000
37 1.6843 0.00000
38 1.8311 0.00000
39 2.0160 0.00000
40 2.0668 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.9435 2.00000
2 -23.4045 2.00000
3 -23.3599 2.00000
4 -23.2749 2.00000
5 -16.2770 2.00000
6 -15.9100 2.00000
7 -15.8480 2.00000
8 -15.7578 2.00000
9 -12.3962 2.00000
10 -10.8592 2.00000
11 -10.6449 2.00000
12 -10.3336 2.00000
13 -10.0435 2.00000
14 -9.8544 2.00000
15 -9.6966 2.00000
16 -9.6164 2.00000
17 -9.5402 2.00000
18 -9.4813 2.00000
19 -9.4395 2.00000
20 -9.3112 2.00000
21 -7.8821 2.00000
22 -6.9019 2.00000
23 -6.7666 2.00000
24 -6.5241 2.00000
25 -6.0384 2.00014
26 -5.9372 2.00193
27 -5.6229 2.04306
28 -5.5804 1.95571
29 -0.8814 -0.00000
30 0.1850 0.00000
31 0.3357 0.00000
32 0.6900 0.00000
33 0.8185 0.00000
34 1.0983 0.00000
35 1.3293 0.00000
36 1.4927 0.00000
37 1.7276 0.00000
38 1.9446 0.00000
39 2.0120 0.00000
40 2.0887 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -23.9434 2.00000
2 -23.4046 2.00000
3 -23.3599 2.00000
4 -23.2749 2.00000
5 -16.2770 2.00000
6 -15.9104 2.00000
7 -15.8476 2.00000
8 -15.7577 2.00000
9 -12.3961 2.00000
10 -10.8583 2.00000
11 -10.6445 2.00000
12 -10.3337 2.00000
13 -10.0427 2.00000
14 -9.8554 2.00000
15 -9.6987 2.00000
16 -9.6155 2.00000
17 -9.5392 2.00000
18 -9.4826 2.00000
19 -9.4387 2.00000
20 -9.3126 2.00000
21 -7.8827 2.00000
22 -6.9028 2.00000
23 -6.7650 2.00000
24 -6.5235 2.00000
25 -6.0389 2.00014
26 -5.9366 2.00196
27 -5.6216 2.04141
28 -5.5813 1.95831
29 -0.8750 -0.00000
30 0.1871 0.00000
31 0.4736 0.00000
32 0.6964 0.00000
33 0.7553 0.00000
34 1.1127 0.00000
35 1.1972 0.00000
36 1.3749 0.00000
37 1.7327 0.00000
38 1.9523 0.00000
39 1.9690 0.00000
40 2.1075 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -23.9432 2.00000
2 -23.4043 2.00000
3 -23.3595 2.00000
4 -23.2744 2.00000
5 -16.2768 2.00000
6 -15.9098 2.00000
7 -15.8478 2.00000
8 -15.7576 2.00000
9 -12.3959 2.00000
10 -10.8585 2.00000
11 -10.6446 2.00000
12 -10.3331 2.00000
13 -10.0432 2.00000
14 -9.8540 2.00000
15 -9.6979 2.00000
16 -9.6153 2.00000
17 -9.5399 2.00000
18 -9.4806 2.00000
19 -9.4387 2.00000
20 -9.3110 2.00000
21 -7.8820 2.00000
22 -6.9014 2.00000
23 -6.7657 2.00000
24 -6.5229 2.00000
25 -6.0378 2.00015
26 -5.9355 2.00201
27 -5.6221 2.04212
28 -5.5799 1.95425
29 -0.8785 -0.00000
30 0.2874 0.00000
31 0.4588 0.00000
32 0.7167 0.00000
33 0.9068 0.00000
34 0.9178 0.00000
35 1.0313 0.00000
36 1.2587 0.00000
37 1.5216 0.00000
38 1.7231 0.00000
39 1.8060 0.00000
40 2.0526 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.666 27.447 -0.002 0.000 0.001 -0.004 0.000 0.001
27.447 38.311 -0.003 0.000 0.001 -0.005 0.000 0.002
-0.002 -0.003 4.334 0.000 -0.000 8.087 0.001 -0.001
0.000 0.000 0.000 4.334 0.000 0.001 8.087 0.001
0.001 0.001 -0.000 0.000 4.333 -0.001 0.001 8.086
-0.004 -0.005 8.087 0.001 -0.001 15.101 0.001 -0.002
0.000 0.000 0.001 8.087 0.001 0.001 15.101 0.001
0.001 0.002 -0.001 0.001 8.086 -0.002 0.001 15.098
total augmentation occupancy for first ion, spin component: 1
6.005 -2.777 0.112 0.060 -0.103 -0.046 -0.021 0.042
-2.777 1.570 -0.056 -0.029 0.045 0.023 0.010 -0.021
0.112 -0.056 3.057 -0.046 0.000 -0.865 0.010 -0.002
0.060 -0.029 -0.046 3.045 -0.004 0.011 -0.860 -0.004
-0.103 0.045 0.000 -0.004 3.062 -0.002 -0.004 -0.861
-0.046 0.023 -0.865 0.011 -0.002 0.267 -0.003 0.000
-0.021 0.010 0.010 -0.860 -0.004 -0.003 0.265 0.002
0.042 -0.021 -0.002 -0.004 -0.861 0.000 0.002 0.265
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 11.89624 11.89624 11.89624
Ewald 319.72960 400.50075 807.07070 -458.89425 26.39126 -82.17586
Hartree 1113.62499 1160.61823 1487.46351 -314.37021 8.43425 -64.59262
E(xc) -228.44983 -228.38714 -228.16977 -0.41426 0.08940 0.01552
Local -2059.47426 -2178.04486 -2906.42249 755.27472 -30.05573 146.31893
n-local -116.02865 -113.70423 -112.53236 -4.76172 0.89353 -0.57792
augment 21.58312 20.65802 20.20952 1.64736 -0.46157 0.08358
Kinetic 925.84095 912.75539 906.21424 23.85060 -6.06989 1.99127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2778432 -13.7076022 -14.2704147 2.3322451 -0.7787514 1.0628988
in kB -18.0691047 -21.9620095 -22.8637349 3.7366702 -1.2476978 1.7029524
external PRESSURE = -20.9649497 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.328E+02 0.209E+02 0.182E+02 0.322E+02 -.200E+02 -.179E+02 0.106E+01 -.942E+00 -.572E+00 -.543E-03 -.252E-03 0.103E-02
-.119E+03 -.217E+03 -.364E+02 0.137E+03 0.238E+03 0.583E+02 -.187E+02 -.241E+02 -.219E+02 -.369E-03 -.241E-03 0.418E-03
-.208E+03 0.969E+02 -.107E+03 0.237E+03 -.116E+03 0.106E+03 -.311E+02 0.205E+02 -.960E+00 -.468E-03 0.272E-04 0.456E-03
-.608E+02 0.182E+02 0.216E+03 0.593E+02 -.360E+01 -.247E+03 0.383E+00 -.139E+02 0.342E+02 -.554E-03 0.294E-03 0.106E-03
0.163E+03 0.207E+03 0.621E+02 -.171E+03 -.238E+03 -.763E+02 0.102E+02 0.330E+02 0.145E+02 -.375E-04 0.235E-03 0.774E-03
0.621E+02 -.106E+03 0.158E+03 -.643E+02 0.106E+03 -.163E+03 0.284E+01 -.132E+01 0.547E+01 -.486E-03 -.106E-04 -.310E-03
0.628E+01 -.553E+02 -.181E+03 -.841E+01 0.573E+02 0.184E+03 0.279E+01 -.271E+01 -.495E+01 -.220E-04 -.456E-03 -.372E-03
-.958E+02 0.159E+03 0.127E+02 0.981E+02 -.163E+03 -.113E+02 -.292E+01 0.538E+01 -.194E+01 0.218E-03 -.736E-03 0.617E-03
0.175E+03 -.659E+02 -.786E+02 -.178E+03 0.692E+02 0.809E+02 0.355E+01 -.415E+01 -.309E+01 0.273E-03 -.412E-03 -.114E-04
0.302E+02 -.704E+02 0.212E+02 -.323E+02 0.762E+02 -.211E+02 0.213E+01 -.542E+01 0.213E+00 -.382E-04 -.984E-05 -.204E-04
0.598E+02 0.157E+02 0.384E+02 -.645E+02 -.196E+02 -.389E+02 0.440E+01 0.377E+01 0.341E+00 -.299E-04 -.156E-04 0.199E-04
-.314E+02 -.105E+02 0.691E+02 0.352E+02 0.966E+01 -.738E+02 -.360E+01 0.824E+00 0.450E+01 -.873E-04 0.117E-04 -.441E-04
0.385E+02 0.363E+02 -.561E+02 -.423E+02 -.402E+02 0.587E+02 0.370E+01 0.366E+01 -.255E+01 0.662E-04 0.425E-04 -.136E-03
0.242E+02 -.630E+02 -.195E+02 -.269E+02 0.678E+02 0.175E+02 0.286E+01 -.451E+01 0.219E+01 0.242E-04 -.195E-03 0.376E-04
-.413E+02 -.283E+02 -.599E+02 0.454E+02 0.303E+02 0.639E+02 -.373E+01 -.201E+01 -.400E+01 -.900E-04 -.106E-03 -.138E-03
-.748E+02 0.132E+02 -.734E+01 0.807E+02 -.122E+02 0.856E+01 -.563E+01 -.900E+00 -.117E+01 0.115E-03 -.687E-04 0.122E-03
-.749E+01 0.607E+02 0.455E+02 0.688E+01 -.649E+02 -.499E+02 0.448E+00 0.419E+01 0.398E+01 0.247E-04 -.125E-03 -.291E-05
0.114E+02 0.521E+02 -.457E+02 -.142E+02 -.542E+02 0.510E+02 0.273E+01 0.178E+01 -.493E+01 -.283E-04 -.440E-04 0.180E-03
0.554E+01 -.561E+02 -.411E+02 -.225E+01 0.602E+02 0.434E+02 -.361E+01 -.383E+01 -.238E+01 -.354E-04 -.148E-03 0.149E-04
0.567E+02 0.209E+02 -.542E+02 -.600E+02 -.237E+02 0.585E+02 0.319E+01 0.249E+01 -.417E+01 0.831E-04 -.191E-04 -.478E-04
0.640E+02 -.379E+02 0.280E+02 -.677E+02 0.408E+02 -.319E+02 0.353E+01 -.281E+01 0.363E+01 0.816E-04 -.102E-03 0.954E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.892E+01 -.164E+02 -.156E-12 -.639E-13 0.249E-13 -.256E+02 0.893E+01 0.164E+02 -.190E-02 -.233E-02 0.278E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76207 5.73840 4.50486 0.389951 -0.057568 -0.296754
4.79679 7.52166 4.07829 -0.627674 -3.130075 -0.135773
5.63631 5.48219 6.10825 -2.158566 1.212708 -2.077515
5.58559 4.77672 3.14775 -1.078095 0.659037 3.297175
3.01045 5.19912 4.67125 2.421979 1.821958 0.301032
4.04634 7.72946 2.80022 0.657656 -0.371465 1.006596
4.88864 6.20118 7.19898 0.669052 -0.681977 -1.026201
6.20244 3.50240 3.67378 -0.564709 1.212694 -0.464150
2.23991 6.24770 5.42006 0.680738 -0.837343 -0.745474
3.65132 8.74379 2.77148 -0.015732 0.308250 0.236843
3.22316 7.01646 2.74348 -0.335821 -0.122613 -0.160206
4.71836 7.57610 1.95634 0.223534 -0.049212 -0.229180
4.18799 5.51433 7.67634 -0.155020 -0.231539 0.078148
4.33825 7.03954 6.77059 0.126965 0.319651 0.227315
5.59443 6.57330 7.94129 0.387153 -0.022125 0.017777
7.25649 3.67366 3.89244 0.261063 0.145858 0.051232
6.11283 2.72171 2.91727 -0.162657 0.018547 -0.325556
5.69085 3.18602 4.57673 -0.135221 -0.235810 0.373511
2.93494 6.95675 5.86988 -0.324156 0.280964 0.001285
1.64709 5.77476 6.20277 -0.084787 -0.318536 0.141635
1.57916 6.77506 4.73205 -0.175652 0.078597 -0.271739
-----------------------------------------------------------------------------------
total drift: 0.007169 -0.001082 0.007754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -113.4265711967 eV
energy without entropy= -113.4513576745 energy(sigma->0) = -113.43483336
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6213305E+00 (-0.5812244E+02)
number of electron 56.0000024 magnetization
augmentation part 2.9798716 magnetization
free energy = -0.112805230832E+03 energy without entropy= -0.112826433442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2320689E+01 (-0.2445040E+01)
number of electron 56.0000026 magnetization
augmentation part 3.0883577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
0.7900
free energy = -0.115125919879E+03 energy without entropy= -0.115144323058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2489341E+00 (-0.6697966E-01)
number of electron 56.0000025 magnetization
augmentation part 3.0285075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
0.9838 1.4124
free energy = -0.114876985780E+03 energy without entropy= -0.114893356542E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4897972E-01 (-0.4967728E-01)
number of electron 56.0000025 magnetization
augmentation part 2.9875234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
0.8955 1.4824 1.4824
free energy = -0.114828006062E+03 energy without entropy= -0.114842002631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4069067E-03 (-0.1025790E-01)
number of electron 56.0000025 magnetization
augmentation part 3.0082950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3391
2.3720 0.8523 1.0661 1.0661
free energy = -0.114828412969E+03 energy without entropy= -0.114841500380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1882234E-02 (-0.2460964E-02)
number of electron 56.0000025 magnetization
augmentation part 3.0023651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.3615 0.9003 0.9003 1.1143 1.1143
free energy = -0.114826530735E+03 energy without entropy= -0.114839104792E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3259011E-03 (-0.5415569E-03)
number of electron 56.0000025 magnetization
augmentation part 2.9975894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.4886 1.3597 1.3597 0.9395 0.9395 0.7232
free energy = -0.114826856636E+03 energy without entropy= -0.114839401350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2191658E-05 (-0.5531578E-04)
number of electron 56.0000025 magnetization
augmentation part 2.9986635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3171
2.5598 1.5311 1.5311 0.9388 0.9388 0.8602 0.8602
free energy = -0.114826858828E+03 energy without entropy= -0.114839311074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1551384E-03 (-0.4034719E-04)
number of electron 56.0000025 magnetization
augmentation part 3.0000235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3136
2.5614 1.8054 1.3585 0.9898 0.9898 1.0310 1.0310 0.7420
free energy = -0.114827013966E+03 energy without entropy= -0.114839367430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3109052E-03 (-0.1518009E-04)
number of electron 56.0000025 magnetization
augmentation part 3.0003451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3644
2.6783 2.2773 1.3610 1.3610 0.9697 0.9697 0.9485 0.9485 0.7656
free energy = -0.114827324872E+03 energy without entropy= -0.114839606214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2379523E-03 (-0.5895414E-05)
number of electron 56.0000025 magnetization
augmentation part 3.0007305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
3.4058 2.5448 1.5419 1.5419 1.0033 1.0033 1.0328 1.0328 0.7788 0.8302
free energy = -0.114827562824E+03 energy without entropy= -0.114839809838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1643813E-03 (-0.3016345E-05)
number of electron 56.0000025 magnetization
augmentation part 3.0005550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
3.9731 2.5347 1.6967 1.6967 1.1294 1.1294 0.9435 0.9435 0.7567 0.9428
0.9428
free energy = -0.114827727205E+03 energy without entropy= -0.114839969618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8845966E-04 (-0.3113280E-05)
number of electron 56.0000025 magnetization
augmentation part 3.0001947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6064
4.9919 2.6013 1.7078 1.7078 1.3273 1.3273 0.9612 0.9612 1.0292 1.0292
0.7630 0.8693
free energy = -0.114827815665E+03 energy without entropy= -0.114840054934E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6441532E-04 (-0.6691270E-06)
number of electron 56.0000025 magnetization
augmentation part 3.0001258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6701
5.6787 2.6066 2.4223 1.5340 1.5340 1.2079 1.2079 0.9560 0.9560 0.7603
0.9624 0.9624 0.9223
free energy = -0.114827880080E+03 energy without entropy= -0.114840117326E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2907425E-04 (-0.2780217E-06)
number of electron 56.0000025 magnetization
augmentation part 3.0000882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
6.5470 3.1082 2.4510 2.0105 1.3537 1.3537 0.9621 0.9621 1.2153 1.2153
1.0312 1.0312 0.7591 0.8877
free energy = -0.114827909154E+03 energy without entropy= -0.114840149203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1773860E-04 (-0.3285794E-06)
number of electron 56.0000025 magnetization
augmentation part 3.0001813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
6.9599 3.2106 2.4642 2.1030 1.4675 1.2404 1.2404 0.9635 0.9635 1.1473
1.1473 0.9451 0.9451 0.7638 0.8099
free energy = -0.114827926893E+03 energy without entropy= -0.114840172078E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2888984E-05 (-0.7560740E-07)
number of electron 56.0000025 magnetization
augmentation part 3.0001813 magnetization
free energy = -0.114827929782E+03 energy without entropy= -0.114840173578E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -94.0068 2 -79.7634 3 -79.7182 4 -79.9602 5 -79.4817
6 -58.9676 7 -58.9572 8 -59.0015 9 -58.8062 10 -41.0121
11 -40.9563 12 -40.9290 13 -40.9011 14 -41.1030 15 -40.9971
16 -40.8834 17 -41.0366 18 -40.8645 19 -41.0596 20 -40.8616
21 -40.8414
E-fermi : -5.3255 XC(G=0): -2.3824 alpha+bet : -1.2716
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8858 2.00000
2 -24.2200 2.00000
3 -24.0883 2.00000
4 -23.8257 2.00000
5 -16.2872 2.00000
6 -15.8715 2.00000
7 -15.8114 2.00000
8 -15.5326 2.00000
9 -12.6292 2.00000
10 -11.2159 2.00000
11 -11.0225 2.00000
12 -10.8717 2.00000
13 -10.2328 2.00000
14 -10.0107 2.00000
15 -9.9105 2.00000
16 -9.8005 2.00000
17 -9.6990 2.00000
18 -9.5691 2.00000
19 -9.3200 2.00000
20 -9.2106 2.00000
21 -7.3733 2.00000
22 -6.7823 2.00000
23 -6.7417 2.00000
24 -6.3935 2.00000
25 -6.1399 2.00000
26 -5.9989 2.00002
27 -5.8405 2.00165
28 -5.4922 1.99631
29 -0.1768 -0.00000
30 0.2880 0.00000
31 0.7947 0.00000
32 0.8947 0.00000
33 1.1615 0.00000
34 1.2196 0.00000
35 1.2847 0.00000
36 1.8745 0.00000
37 2.0057 0.00000
38 2.1024 0.00000
39 2.1852 0.00000
40 2.2700 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8861 2.00000
2 -24.2205 2.00000
3 -24.0888 2.00000
4 -23.8261 2.00000
5 -16.2873 2.00000
6 -15.8718 2.00000
7 -15.8116 2.00000
8 -15.5328 2.00000
9 -12.6296 2.00000
10 -11.2160 2.00000
11 -11.0230 2.00000
12 -10.8721 2.00000
13 -10.2332 2.00000
14 -10.0118 2.00000
15 -9.9110 2.00000
16 -9.8004 2.00000
17 -9.6996 2.00000
18 -9.5696 2.00000
19 -9.3204 2.00000
20 -9.2112 2.00000
21 -7.3746 2.00000
22 -6.7830 2.00000
23 -6.7424 2.00000
24 -6.3935 2.00000
25 -6.1405 2.00000
26 -6.0003 2.00002
27 -5.8416 2.00160
28 -5.4926 1.99727
29 0.0511 0.00000
30 0.1251 0.00000
31 0.5229 0.00000
32 1.0092 0.00000
33 1.0900 0.00000
34 1.3500 0.00000
35 1.5094 0.00000
36 1.6366 0.00000
37 1.7197 0.00000
38 1.8501 0.00000
39 2.0964 0.00000
40 2.1812 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8862 2.00000
2 -24.2205 2.00000
3 -24.0888 2.00000
4 -23.8261 2.00000
5 -16.2872 2.00000
6 -15.8715 2.00000
7 -15.8120 2.00000
8 -15.5329 2.00000
9 -12.6296 2.00000
10 -11.2170 2.00000
11 -11.0230 2.00000
12 -10.8722 2.00000
13 -10.2323 2.00000
14 -10.0112 2.00000
15 -9.9103 2.00000
16 -9.8008 2.00000
17 -9.7018 2.00000
18 -9.5681 2.00000
19 -9.3198 2.00000
20 -9.2113 2.00000
21 -7.3735 2.00000
22 -6.7811 2.00000
23 -6.7450 2.00000
24 -6.3941 2.00000
25 -6.1405 2.00000
26 -6.0005 2.00002
27 -5.8421 2.00158
28 -5.4931 1.99848
29 0.0406 0.00000
30 0.1124 0.00000
31 0.4394 0.00000
32 0.9299 0.00000
33 1.2719 0.00000
34 1.4440 0.00000
35 1.5387 0.00000
36 1.6497 0.00000
37 1.7053 0.00000
38 1.8032 0.00000
39 2.0846 0.00000
40 2.2908 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8862 2.00000
2 -24.2205 2.00000
3 -24.0887 2.00000
4 -23.8261 2.00000
5 -16.2869 2.00000
6 -15.8723 2.00000
7 -15.8116 2.00000
8 -15.5330 2.00000
9 -12.6289 2.00000
10 -11.2163 2.00000
11 -11.0248 2.00000
12 -10.8702 2.00000
13 -10.2362 2.00000
14 -10.0104 2.00000
15 -9.9098 2.00000
16 -9.8009 2.00000
17 -9.6997 2.00000
18 -9.5705 2.00000
19 -9.3176 2.00000
20 -9.2129 2.00000
21 -7.3748 2.00000
22 -6.7791 2.00000
23 -6.7429 2.00000
24 -6.3953 2.00000
25 -6.1401 2.00000
26 -6.0019 2.00002
27 -5.8392 2.00169
28 -5.4941 2.00066
29 -0.0121 -0.00000
30 0.1286 0.00000
31 0.5515 0.00000
32 1.0689 0.00000
33 1.2286 0.00000
34 1.3031 0.00000
35 1.4517 0.00000
36 1.5555 0.00000
37 1.7163 0.00000
38 1.7893 0.00000
39 2.1320 0.00000
40 2.1997 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8861 2.00000
2 -24.2205 2.00000
3 -24.0887 2.00000
4 -23.8261 2.00000
5 -16.2872 2.00000
6 -15.8715 2.00000
7 -15.8121 2.00000
8 -15.5328 2.00000
9 -12.6296 2.00000
10 -11.2166 2.00000
11 -11.0229 2.00000
12 -10.8723 2.00000
13 -10.2325 2.00000
14 -10.0116 2.00000
15 -9.9103 2.00000
16 -9.8003 2.00000
17 -9.7018 2.00000
18 -9.5681 2.00000
19 -9.3198 2.00000
20 -9.2113 2.00000
21 -7.3740 2.00000
22 -6.7812 2.00000
23 -6.7448 2.00000
24 -6.3933 2.00000
25 -6.1404 2.00000
26 -6.0008 2.00002
27 -5.8419 2.00159
28 -5.4925 1.99708
29 0.1099 0.00000
30 0.2199 0.00000
31 0.5348 0.00000
32 0.6939 0.00000
33 0.9290 0.00000
34 1.1836 0.00000
35 1.6107 0.00000
36 1.6988 0.00000
37 1.8891 0.00000
38 1.9978 0.00000
39 2.0489 0.00000
40 2.1544 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8862 2.00000
2 -24.2205 2.00000
3 -24.0888 2.00000
4 -23.8260 2.00000
5 -16.2867 2.00000
6 -15.8720 2.00000
7 -15.8120 2.00000
8 -15.5331 2.00000
9 -12.6289 2.00000
10 -11.2169 2.00000
11 -11.0249 2.00000
12 -10.8704 2.00000
13 -10.2352 2.00000
14 -10.0104 2.00000
15 -9.9092 2.00000
16 -9.8007 2.00000
17 -9.7018 2.00000
18 -9.5690 2.00000
19 -9.3170 2.00000
20 -9.2132 2.00000
21 -7.3745 2.00000
22 -6.7773 2.00000
23 -6.7452 2.00000
24 -6.3950 2.00000
25 -6.1400 2.00000
26 -6.0023 2.00002
27 -5.8397 2.00167
28 -5.4939 2.00011
29 0.0995 0.00000
30 0.3002 0.00000
31 0.3505 0.00000
32 0.7539 0.00000
33 0.8584 0.00000
34 1.4241 0.00000
35 1.5493 0.00000
36 1.7174 0.00000
37 1.8011 0.00000
38 1.9652 0.00000
39 2.0406 0.00000
40 2.3155 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8862 2.00000
2 -24.2204 2.00000
3 -24.0888 2.00000
4 -23.8260 2.00000
5 -16.2869 2.00000
6 -15.8723 2.00000
7 -15.8115 2.00000
8 -15.5330 2.00000
9 -12.6289 2.00000
10 -11.2159 2.00000
11 -11.0249 2.00000
12 -10.8702 2.00000
13 -10.2362 2.00000
14 -10.0111 2.00000
15 -9.9099 2.00000
16 -9.8003 2.00000
17 -9.6997 2.00000
18 -9.5705 2.00000
19 -9.3175 2.00000
20 -9.2129 2.00000
21 -7.3754 2.00000
22 -6.7793 2.00000
23 -6.7429 2.00000
24 -6.3944 2.00000
25 -6.1401 2.00000
26 -6.0022 2.00002
27 -5.8392 2.00170
28 -5.4935 1.99928
29 0.0831 0.00000
30 0.3174 0.00000
31 0.4831 0.00000
32 0.7004 0.00000
33 0.8180 0.00000
34 1.3770 0.00000
35 1.5536 0.00000
36 1.6678 0.00000
37 1.8207 0.00000
38 1.9657 0.00000
39 2.0497 0.00000
40 2.2672 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8858 2.00000
2 -24.2201 2.00000
3 -24.0884 2.00000
4 -23.8257 2.00000
5 -16.2865 2.00000
6 -15.8718 2.00000
7 -15.8118 2.00000
8 -15.5328 2.00000
9 -12.6287 2.00000
10 -11.2163 2.00000
11 -11.0247 2.00000
12 -10.8702 2.00000
13 -10.2349 2.00000
14 -10.0106 2.00000
15 -9.9087 2.00000
16 -9.7997 2.00000
17 -9.7014 2.00000
18 -9.5686 2.00000
19 -9.3165 2.00000
20 -9.2125 2.00000
21 -7.3746 2.00000
22 -6.7767 2.00000
23 -6.7447 2.00000
24 -6.3936 2.00000
25 -6.1391 2.00000
26 -6.0021 2.00002
27 -5.8389 2.00170
28 -5.4927 1.99746
29 0.1345 0.00000
30 0.4322 0.00000
31 0.4608 0.00000
32 0.8498 0.00000
33 0.9030 0.00000
34 0.9757 0.00000
35 0.9984 0.00000
36 1.3554 0.00000
37 1.8575 0.00000
38 1.9566 0.00000
39 2.3001 0.00000
40 2.3757 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.630 27.395 -0.003 -0.004 0.005 -0.005 -0.008 0.010
27.395 38.238 -0.004 -0.006 0.007 -0.008 -0.011 0.014
-0.003 -0.004 4.342 0.001 -0.000 8.101 0.001 -0.001
-0.004 -0.006 0.001 4.342 0.000 0.001 8.101 0.001
0.005 0.007 -0.000 0.000 4.340 -0.001 0.001 8.098
-0.005 -0.008 8.101 0.001 -0.001 15.125 0.002 -0.001
-0.008 -0.011 0.001 8.101 0.001 0.002 15.124 0.001
0.010 0.014 -0.001 0.001 8.098 -0.001 0.001 15.119
total augmentation occupancy for first ion, spin component: 1
10.337 -5.320 0.165 -0.103 0.096 -0.069 0.037 -0.030
-5.320 2.946 -0.084 0.078 -0.083 0.037 -0.026 0.024
0.165 -0.084 4.957 0.074 -0.263 -1.574 -0.035 0.092
-0.103 0.078 0.074 4.969 -0.144 -0.034 -1.579 0.047
0.096 -0.083 -0.263 -0.144 4.639 0.092 0.047 -1.446
-0.069 0.037 -1.574 -0.034 0.092 0.525 0.014 -0.034
0.037 -0.026 -0.035 -1.579 0.047 0.014 0.526 -0.016
-0.030 0.024 0.092 0.047 -1.446 -0.034 -0.016 0.475
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 11.89624 11.89624 11.89624
Ewald 387.95034 454.74794 893.37322 -530.87225 23.33621 -115.96248
Hartree 1189.00496 1212.22174 1562.35674 -348.00193 1.46043 -81.13519
E(xc) -229.78555 -229.74165 -229.49025 -0.50954 0.08031 -0.02997
Local -2205.66954 -2284.90045 -3067.45912 854.72266 -19.05189 194.06683
n-local -116.74558 -114.30527 -112.98692 -5.37729 0.91127 -1.26247
augment 22.68933 21.89195 21.34674 1.88204 -0.43820 0.30360
Kinetic 930.63548 918.23865 909.31100 29.34498 -6.15054 5.85991
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.0243271 -9.9508437 -11.6523488 1.1886715 0.1475880 1.8402313
in kB -16.0607496 -15.9430162 -18.6691291 1.9044626 0.2364622 2.9483769
external PRESSURE = -16.8909650 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.362E+02 0.229E+02 0.209E+02 0.348E+02 -.216E+02 -.198E+02 0.754E+00 -.135E+01 -.379E+00 -.231E-03 0.524E-03 0.634E-04
-.120E+03 -.240E+03 -.213E+02 0.138E+03 0.262E+03 0.446E+02 -.175E+02 -.224E+02 -.236E+02 -.322E-03 0.248E-03 0.821E-04
-.220E+03 0.957E+02 -.128E+03 0.250E+03 -.116E+03 0.126E+03 -.299E+02 0.204E+02 0.118E+01 -.487E-03 0.152E-03 0.243E-03
-.734E+02 0.383E+02 0.229E+03 0.718E+02 -.235E+02 -.261E+03 0.133E+01 -.145E+02 0.331E+02 -.197E-03 0.872E-04 0.329E-03
0.185E+03 0.213E+03 0.597E+02 -.191E+03 -.245E+03 -.746E+02 0.727E+01 0.325E+02 0.146E+02 -.409E-03 0.297E-03 0.257E-03
0.613E+02 -.129E+03 0.169E+03 -.646E+02 0.130E+03 -.175E+03 0.257E+01 -.187E+01 0.525E+01 0.195E-03 -.149E-03 0.643E-03
-.316E+01 -.526E+02 -.206E+03 -.167E-01 0.556E+02 0.212E+03 0.226E+01 -.225E+01 -.524E+01 -.300E-03 0.154E-03 0.911E-04
-.109E+03 0.175E+03 0.296E+02 0.112E+03 -.182E+03 -.273E+02 -.329E+01 0.551E+01 -.857E+00 0.242E-03 -.392E-03 0.178E-03
0.201E+03 -.611E+02 -.828E+02 -.205E+03 0.655E+02 0.860E+02 0.387E+01 -.352E+01 -.279E+01 0.701E-06 0.107E-03 0.708E-04
0.291E+02 -.688E+02 0.218E+02 -.305E+02 0.728E+02 -.216E+02 0.202E+01 -.473E+01 0.471E+00 0.254E-04 -.505E-04 0.500E-04
0.610E+02 0.120E+02 0.425E+02 -.648E+02 -.148E+02 -.432E+02 0.413E+01 0.329E+01 0.549E+00 0.377E-04 0.207E-04 0.825E-04
-.294E+02 -.129E+02 0.698E+02 0.322E+02 0.123E+02 -.735E+02 -.304E+01 0.651E+00 0.432E+01 -.858E-05 0.200E-04 0.655E-04
0.372E+02 0.342E+02 -.583E+02 -.401E+02 -.370E+02 0.603E+02 0.345E+01 0.302E+01 -.251E+01 0.160E-05 0.366E-04 -.513E-04
0.240E+02 -.648E+02 -.251E+02 -.263E+02 0.688E+02 0.240E+02 0.268E+01 -.426E+01 0.169E+01 -.176E-04 -.302E-04 -.195E-04
-.397E+02 -.275E+02 -.598E+02 0.429E+02 0.289E+02 0.627E+02 -.306E+01 -.197E+01 -.377E+01 -.601E-04 0.378E-05 -.386E-04
-.740E+02 0.162E+02 -.647E+01 0.784E+02 -.155E+02 0.737E+01 -.510E+01 -.461E+00 -.119E+01 0.794E-04 -.307E-04 0.139E-04
-.869E+01 0.600E+02 0.443E+02 0.813E+01 -.630E+02 -.476E+02 0.233E+00 0.404E+01 0.336E+01 0.399E-04 -.883E-04 -.541E-04
0.789E+01 0.562E+02 -.442E+02 -.960E+01 -.580E+02 0.479E+02 0.223E+01 0.181E+01 -.436E+01 -.188E-04 -.157E-04 0.683E-04
0.108E+02 -.587E+02 -.435E+02 -.835E+01 0.625E+02 0.458E+02 -.310E+01 -.376E+01 -.235E+01 -.317E-05 -.508E-04 -.408E-04
0.570E+02 0.195E+02 -.529E+02 -.593E+02 -.216E+02 0.559E+02 0.293E+01 0.191E+01 -.381E+01 0.666E-04 0.305E-04 -.704E-04
0.652E+02 -.375E+02 0.254E+02 -.681E+02 0.396E+02 -.284E+02 0.332E+01 -.275E+01 0.302E+01 0.639E-04 -.342E-04 0.316E-04
-----------------------------------------------------------------------------------------------
0.259E+02 -.931E+01 -.167E+02 0.568E-13 -.156E-12 -.959E-13 -.259E+02 0.931E+01 0.167E+02 -.130E-02 0.839E-03 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78088 5.73562 4.49055 -0.706461 -0.044997 0.681245
4.76651 7.37066 4.07174 0.193341 -0.547974 -0.216698
5.53218 5.54070 6.00802 -0.140535 0.240286 -0.887234
5.53358 4.80852 3.30681 -0.270606 0.293822 0.781037
3.12729 5.28702 4.68578 0.851146 0.113043 -0.293511
4.07806 7.71154 2.84878 -0.743818 -0.374290 -0.839356
4.92091 6.16828 7.14948 -0.910038 0.766684 0.372979
6.17520 3.56090 3.65139 0.102459 -0.925015 1.446568
2.27275 6.20731 5.38409 -0.176638 0.885518 0.502217
3.65056 8.75866 2.78291 0.660842 -0.728938 0.714530
3.20696 7.01054 2.73575 0.349210 0.453413 -0.151771
4.72914 7.57373 1.94528 -0.153158 0.049306 0.601942
4.18051 5.50316 7.68011 0.579228 0.171462 -0.518543
4.34438 7.05496 6.78155 0.386011 -0.284050 0.564244
5.61311 6.57223 7.94215 0.137788 -0.628815 -0.912301
7.26909 3.68070 3.89491 -0.730419 0.263516 -0.289924
6.10499 2.72261 2.90157 -0.324119 1.100631 0.026657
5.68432 3.17465 4.59474 0.513556 0.035371 -0.675194
2.91930 6.97030 5.86995 -0.682793 -0.034112 -0.136230
1.64300 5.75939 6.20961 0.642581 -0.221156 -0.788531
1.57068 6.77886 4.71894 0.422423 -0.583705 0.017874
-----------------------------------------------------------------------------------
total drift: -0.007175 0.003364 0.011111
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8279297820 eV
energy without entropy= -114.8401735778 energy(sigma->0) = -114.83201105
d Force = 0.1296768E+01[ 0.104E+00, 0.249E+01] d Energy = 0.1401359E+01-0.105E+00
d Force =-0.2089036E+03[-0.218E+03,-0.200E+03] d Ewald =-0.2087705E+03-0.133E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -1.401359 1 .order -1.296768 -2.489044 -0.104491
(g-gl).g = 0.249E+01 g.g = 0.249E+01 gl.gl = 0.000E+00
g(Force) = 0.249E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 1.03444 (harmonic = 1.04382) maximal distance =0.16454318
next E = -114.829734 (d E = -1.40316)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3999690E-03 (-0.7120084E-01)
number of electron 56.0000016 magnetization
augmentation part 3.0040450 magnetization
free energy = -0.114828326862E+03 energy without entropy= -0.114840611208E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1591489E-02 (-0.1845097E-02)
number of electron 56.0000016 magnetization
augmentation part 3.0052911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9838
0.9838
free energy = -0.114829918351E+03 energy without entropy= -0.114842188183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.1733292E-03 (-0.5079214E-04)
number of electron 56.0000016 magnetization
augmentation part 3.0045501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
1.0449 1.6853
free energy = -0.114829745022E+03 energy without entropy= -0.114842006864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.2586754E-04 (-0.2777705E-04)
number of electron 56.0000016 magnetization
augmentation part 3.0046505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4047
2.0119 1.1012 1.1012
free energy = -0.114829719154E+03 energy without entropy= -0.114841971638E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3707506E-05 (-0.5002185E-05)
number of electron 56.0000016 magnetization
augmentation part 3.0046505 magnetization
free energy = -0.114829722862E+03 energy without entropy= -0.114841970182E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.9788 2 -79.7692 3 -79.7220 4 -79.9760 5 -79.4781
6 -58.9740 7 -58.9608 8 -59.0125 9 -58.8068 10 -41.0021
11 -40.9423 12 -40.9196 13 -40.8884 14 -41.0858 15 -40.9861
16 -40.8759 17 -41.0316 18 -40.8496 19 -41.0423 20 -40.8475
21 -40.8279
E-fermi : -5.3209 XC(G=0): -2.3948 alpha+bet : -1.2716
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9207 2.00000
2 -24.2508 2.00000
3 -24.1109 2.00000
4 -23.8408 2.00000
5 -16.2965 2.00000
6 -15.8709 2.00000
7 -15.8113 2.00000
8 -15.5275 2.00000
9 -12.6382 2.00000
10 -11.2365 2.00000
11 -11.0403 2.00000
12 -10.8915 2.00000
13 -10.2410 2.00000
14 -10.0194 2.00000
15 -9.9146 2.00000
16 -9.8047 2.00000
17 -9.7040 2.00000
18 -9.5691 2.00000
19 -9.3143 2.00000
20 -9.2030 2.00000
21 -7.3575 2.00000
22 -6.7791 2.00000
23 -6.7412 2.00000
24 -6.3999 2.00000
25 -6.1443 2.00000
26 -6.0004 2.00002
27 -5.8356 2.00166
28 -5.4876 1.99629
29 -0.1829 -0.00000
30 0.3102 0.00000
31 0.7953 0.00000
32 0.8928 0.00000
33 1.1573 0.00000
34 1.2163 0.00000
35 1.2759 0.00000
36 1.8791 0.00000
37 2.0041 0.00000
38 2.1005 0.00000
39 2.1823 0.00000
40 2.2594 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.9210 2.00000
2 -24.2513 2.00000
3 -24.1114 2.00000
4 -23.8413 2.00000
5 -16.2966 2.00000
6 -15.8712 2.00000
7 -15.8115 2.00000
8 -15.5278 2.00000
9 -12.6385 2.00000
10 -11.2366 2.00000
11 -11.0407 2.00000
12 -10.8920 2.00000
13 -10.2414 2.00000
14 -10.0206 2.00000
15 -9.9151 2.00000
16 -9.8046 2.00000
17 -9.7045 2.00000
18 -9.5696 2.00000
19 -9.3148 2.00000
20 -9.2036 2.00000
21 -7.3588 2.00000
22 -6.7798 2.00000
23 -6.7419 2.00000
24 -6.3999 2.00000
25 -6.1450 2.00000
26 -6.0019 2.00002
27 -5.8367 2.00161
28 -5.4880 1.99725
29 0.0524 0.00000
30 0.1269 0.00000
31 0.5312 0.00000
32 1.0062 0.00000
33 1.0896 0.00000
34 1.3495 0.00000
35 1.5091 0.00000
36 1.6314 0.00000
37 1.7130 0.00000
38 1.8372 0.00000
39 2.0975 0.00000
40 2.1723 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9210 2.00000
2 -24.2514 2.00000
3 -24.1114 2.00000
4 -23.8413 2.00000
5 -16.2965 2.00000
6 -15.8709 2.00000
7 -15.8119 2.00000
8 -15.5278 2.00000
9 -12.6385 2.00000
10 -11.2376 2.00000
11 -11.0408 2.00000
12 -10.8920 2.00000
13 -10.2405 2.00000
14 -10.0200 2.00000
15 -9.9144 2.00000
16 -9.8049 2.00000
17 -9.7067 2.00000
18 -9.5683 2.00000
19 -9.3142 2.00000
20 -9.2037 2.00000
21 -7.3577 2.00000
22 -6.7779 2.00000
23 -6.7445 2.00000
24 -6.4005 2.00000
25 -6.1450 2.00000
26 -6.0020 2.00002
27 -5.8372 2.00159
28 -5.4885 1.99848
29 0.0377 0.00000
30 0.1184 0.00000
31 0.4480 0.00000
32 0.9316 0.00000
33 1.2691 0.00000
34 1.4383 0.00000
35 1.5349 0.00000
36 1.6425 0.00000
37 1.6999 0.00000
38 1.7958 0.00000
39 2.0912 0.00000
40 2.2858 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9211 2.00000
2 -24.2514 2.00000
3 -24.1113 2.00000
4 -23.8412 2.00000
5 -16.2962 2.00000
6 -15.8716 2.00000
7 -15.8116 2.00000
8 -15.5280 2.00000
9 -12.6378 2.00000
10 -11.2369 2.00000
11 -11.0426 2.00000
12 -10.8900 2.00000
13 -10.2442 2.00000
14 -10.0193 2.00000
15 -9.9138 2.00000
16 -9.8052 2.00000
17 -9.7046 2.00000
18 -9.5706 2.00000
19 -9.3120 2.00000
20 -9.2053 2.00000
21 -7.3590 2.00000
22 -6.7759 2.00000
23 -6.7424 2.00000
24 -6.4017 2.00000
25 -6.1446 2.00000
26 -6.0036 2.00002
27 -5.8342 2.00171
28 -5.4895 2.00069
29 -0.0105 -0.00000
30 0.1269 0.00000
31 0.5671 0.00000
32 1.0685 0.00000
33 1.2281 0.00000
34 1.3011 0.00000
35 1.4440 0.00000
36 1.5513 0.00000
37 1.7038 0.00000
38 1.7862 0.00000
39 2.1274 0.00000
40 2.1970 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.9210 2.00000
2 -24.2513 2.00000
3 -24.1113 2.00000
4 -23.8413 2.00000
5 -16.2964 2.00000
6 -15.8709 2.00000
7 -15.8120 2.00000
8 -15.5278 2.00000
9 -12.6386 2.00000
10 -11.2372 2.00000
11 -11.0407 2.00000
12 -10.8922 2.00000
13 -10.2407 2.00000
14 -10.0204 2.00000
15 -9.9144 2.00000
16 -9.8044 2.00000
17 -9.7066 2.00000
18 -9.5682 2.00000
19 -9.3142 2.00000
20 -9.2037 2.00000
21 -7.3583 2.00000
22 -6.7780 2.00000
23 -6.7442 2.00000
24 -6.3997 2.00000
25 -6.1449 2.00000
26 -6.0024 2.00002
27 -5.8369 2.00161
28 -5.4879 1.99704
29 0.1198 0.00000
30 0.2264 0.00000
31 0.5281 0.00000
32 0.6830 0.00000
33 0.9288 0.00000
34 1.1862 0.00000
35 1.6155 0.00000
36 1.6926 0.00000
37 1.8853 0.00000
38 1.9917 0.00000
39 2.0377 0.00000
40 2.1425 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9210 2.00000
2 -24.2513 2.00000
3 -24.1114 2.00000
4 -23.8412 2.00000
5 -16.2959 2.00000
6 -15.8713 2.00000
7 -15.8120 2.00000
8 -15.5280 2.00000
9 -12.6379 2.00000
10 -11.2375 2.00000
11 -11.0427 2.00000
12 -10.8903 2.00000
13 -10.2432 2.00000
14 -10.0193 2.00000
15 -9.9133 2.00000
16 -9.8049 2.00000
17 -9.7067 2.00000
18 -9.5691 2.00000
19 -9.3114 2.00000
20 -9.2055 2.00000
21 -7.3587 2.00000
22 -6.7740 2.00000
23 -6.7447 2.00000
24 -6.4014 2.00000
25 -6.1444 2.00000
26 -6.0040 2.00002
27 -5.8347 2.00169
28 -5.4893 2.00015
29 0.1086 0.00000
30 0.3075 0.00000
31 0.3455 0.00000
32 0.7474 0.00000
33 0.8553 0.00000
34 1.4276 0.00000
35 1.5500 0.00000
36 1.7113 0.00000
37 1.7957 0.00000
38 1.9580 0.00000
39 2.0299 0.00000
40 2.2935 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.9211 2.00000
2 -24.2513 2.00000
3 -24.1114 2.00000
4 -23.8412 2.00000
5 -16.2961 2.00000
6 -15.8716 2.00000
7 -15.8115 2.00000
8 -15.5280 2.00000
9 -12.6379 2.00000
10 -11.2365 2.00000
11 -11.0427 2.00000
12 -10.8901 2.00000
13 -10.2442 2.00000
14 -10.0200 2.00000
15 -9.9139 2.00000
16 -9.8046 2.00000
17 -9.7046 2.00000
18 -9.5706 2.00000
19 -9.3119 2.00000
20 -9.2053 2.00000
21 -7.3597 2.00000
22 -6.7760 2.00000
23 -6.7423 2.00000
24 -6.4008 2.00000
25 -6.1445 2.00000
26 -6.0039 2.00002
27 -5.8341 2.00171
28 -5.4889 1.99924
29 0.0914 0.00000
30 0.3245 0.00000
31 0.4784 0.00000
32 0.6956 0.00000
33 0.8102 0.00000
34 1.3798 0.00000
35 1.5543 0.00000
36 1.6704 0.00000
37 1.8161 0.00000
38 1.9611 0.00000
39 2.0457 0.00000
40 2.2643 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.9207 2.00000
2 -24.2509 2.00000
3 -24.1110 2.00000
4 -23.8409 2.00000
5 -16.2957 2.00000
6 -15.8712 2.00000
7 -15.8118 2.00000
8 -15.5278 2.00000
9 -12.6377 2.00000
10 -11.2369 2.00000
11 -11.0425 2.00000
12 -10.8901 2.00000
13 -10.2429 2.00000
14 -10.0195 2.00000
15 -9.9128 2.00000
16 -9.8039 2.00000
17 -9.7062 2.00000
18 -9.5688 2.00000
19 -9.3108 2.00000
20 -9.2049 2.00000
21 -7.3588 2.00000
22 -6.7734 2.00000
23 -6.7442 2.00000
24 -6.4000 2.00000
25 -6.1436 2.00000
26 -6.0039 2.00002
27 -5.8338 2.00173
28 -5.4881 1.99742
29 0.1500 0.00000
30 0.4376 0.00000
31 0.4599 0.00000
32 0.8480 0.00000
33 0.8924 0.00000
34 0.9670 0.00000
35 0.9881 0.00000
36 1.3398 0.00000
37 1.8624 0.00000
38 1.9579 0.00000
39 2.3094 0.00000
40 2.3763 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.629 27.394 -0.003 -0.004 0.005 -0.006 -0.008 0.010
27.394 38.235 -0.004 -0.006 0.008 -0.008 -0.012 0.014
-0.003 -0.004 4.343 0.001 -0.000 8.102 0.001 -0.001
-0.004 -0.006 0.001 4.342 0.000 0.001 8.102 0.001
0.005 0.008 -0.000 0.000 4.341 -0.001 0.001 8.099
-0.006 -0.008 8.102 0.001 -0.001 15.126 0.002 -0.001
-0.008 -0.012 0.001 8.102 0.001 0.002 15.125 0.001
0.010 0.014 -0.001 0.001 8.099 -0.001 0.001 15.120
total augmentation occupancy for first ion, spin component: 1
10.519 -5.429 0.166 -0.112 0.106 -0.069 0.040 -0.034
-5.429 3.008 -0.084 0.084 -0.089 0.037 -0.028 0.026
0.166 -0.084 5.040 0.081 -0.277 -1.605 -0.038 0.097
-0.112 0.084 0.081 5.052 -0.151 -0.037 -1.610 0.050
0.106 -0.089 -0.277 -0.151 4.705 0.097 0.050 -1.471
-0.069 0.037 -1.605 -0.037 0.097 0.536 0.015 -0.036
0.040 -0.028 -0.038 -1.610 0.050 0.015 0.538 -0.018
-0.034 0.026 0.097 0.050 -1.471 -0.036 -0.018 0.484
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 11.89624 11.89624 11.89624
Ewald 390.44710 456.67209 896.46195 -533.32536 23.20959 -117.17554
Hartree 1191.70251 1214.05963 1565.03645 -349.15082 1.18435 -81.70476
E(xc) -229.83486 -229.79305 -229.54010 -0.51209 0.07961 -0.03141
Local -2210.94346 -2288.69082 -3073.20438 858.12213 -18.61240 195.75288
n-local -116.74361 -114.27340 -112.95712 -5.40918 0.91740 -1.28799
augment 22.72184 21.92749 21.37893 1.88952 -0.43764 0.31051
Kinetic 930.83855 918.47000 909.45353 29.52083 -6.15009 5.98571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9156986 -9.7318120 -11.4745049 1.1350326 0.1908158 1.8494124
in kB -15.8867075 -15.5920886 -18.3841916 1.8185235 0.3057207 2.9630866
external PRESSURE = -16.6209959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.364E+02 0.230E+02 0.210E+02 0.349E+02 -.217E+02 -.199E+02 0.723E+00 -.137E+01 -.353E+00 0.291E-02 -.134E-02 -.223E-02
-.120E+03 -.241E+03 -.206E+02 0.138E+03 0.263E+03 0.440E+02 -.174E+02 -.223E+02 -.236E+02 0.634E-02 -.375E-02 0.861E-03
-.220E+03 0.956E+02 -.129E+03 0.250E+03 -.116E+03 0.127E+03 -.298E+02 0.204E+02 0.128E+01 0.403E-02 -.334E-02 -.776E-02
-.740E+02 0.392E+02 0.229E+03 0.724E+02 -.244E+02 -.262E+03 0.137E+01 -.145E+02 0.330E+02 0.379E-03 0.354E-02 -.118E-02
0.186E+03 0.213E+03 0.596E+02 -.192E+03 -.246E+03 -.745E+02 0.713E+01 0.325E+02 0.146E+02 0.669E-02 -.374E-02 -.458E-02
0.612E+02 -.129E+03 0.169E+03 -.646E+02 0.131E+03 -.176E+03 0.256E+01 -.189E+01 0.525E+01 0.237E-02 -.611E-03 -.700E-03
-.356E+01 -.525E+02 -.207E+03 0.349E+00 0.555E+02 0.213E+03 0.224E+01 -.223E+01 -.526E+01 0.239E-02 -.121E-02 -.647E-03
-.109E+03 0.176E+03 0.303E+02 0.113E+03 -.183E+03 -.280E+02 -.330E+01 0.552E+01 -.816E+00 0.101E-02 -.435E-03 -.740E-03
0.202E+03 -.609E+02 -.829E+02 -.206E+03 0.653E+02 0.862E+02 0.388E+01 -.349E+01 -.278E+01 0.103E-02 -.142E-02 -.176E-02
0.291E+02 -.688E+02 0.218E+02 -.304E+02 0.727E+02 -.216E+02 0.202E+01 -.471E+01 0.479E+00 0.273E-03 0.478E-03 -.214E-03
0.610E+02 0.119E+02 0.426E+02 -.648E+02 -.147E+02 -.433E+02 0.412E+01 0.327E+01 0.555E+00 0.310E-03 -.476E-03 -.282E-03
-.293E+02 -.130E+02 0.698E+02 0.321E+02 0.124E+02 -.735E+02 -.302E+01 0.645E+00 0.431E+01 0.742E-03 -.302E-03 -.140E-03
0.372E+02 0.341E+02 -.583E+02 -.400E+02 -.369E+02 0.603E+02 0.344E+01 0.300E+01 -.251E+01 0.302E-03 -.623E-03 0.395E-03
0.240E+02 -.649E+02 -.253E+02 -.263E+02 0.688E+02 0.242E+02 0.267E+01 -.425E+01 0.168E+01 0.561E-03 0.231E-03 -.357E-03
-.397E+02 -.275E+02 -.598E+02 0.428E+02 0.288E+02 0.626E+02 -.304E+01 -.196E+01 -.376E+01 0.646E-03 -.281E-04 0.455E-03
-.740E+02 0.163E+02 -.644E+01 0.783E+02 -.156E+02 0.733E+01 -.509E+01 -.448E+00 -.119E+01 0.863E-04 0.747E-05 -.190E-03
-.872E+01 0.600E+02 0.443E+02 0.817E+01 -.629E+02 -.475E+02 0.226E+00 0.404E+01 0.334E+01 0.186E-03 -.487E-04 -.194E-03
0.777E+01 0.563E+02 -.441E+02 -.945E+01 -.581E+02 0.478E+02 0.221E+01 0.181E+01 -.434E+01 0.203E-03 -.187E-04 -.138E-03
0.110E+02 -.588E+02 -.436E+02 -.857E+01 0.625E+02 0.458E+02 -.308E+01 -.376E+01 -.235E+01 0.556E-03 0.107E-03 -.339E-03
0.570E+02 0.195E+02 -.529E+02 -.593E+02 -.216E+02 0.558E+02 0.293E+01 0.189E+01 -.380E+01 -.455E-03 -.453E-03 0.101E-03
0.652E+02 -.375E+02 0.254E+02 -.681E+02 0.396E+02 -.283E+02 0.331E+01 -.275E+01 0.299E+01 -.393E-03 0.470E-04 -.509E-03
-----------------------------------------------------------------------------------------------
0.259E+02 -.929E+01 -.167E+02 -.114E-12 0.995E-13 -.284E-13 -.259E+02 0.931E+01 0.167E+02 0.302E-01 -.134E-01 -.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.78153 5.73552 4.49005 -0.757839 -0.038589 0.726935
4.76546 7.36546 4.07151 0.219800 -0.419106 -0.233431
5.52859 5.54271 6.00457 -0.058331 0.204478 -0.814183
5.53178 4.80961 3.31229 -0.218652 0.247260 0.657704
3.13132 5.29004 4.68628 0.771387 0.046366 -0.309872
4.07916 7.71092 2.85045 -0.789637 -0.375882 -0.903342
4.92203 6.16715 7.14777 -0.964299 0.817587 0.425136
6.17426 3.56292 3.65062 0.129546 -1.002167 1.507380
2.27388 6.20592 5.38285 -0.205873 0.948371 0.545416
3.65053 8.75917 2.78330 0.682246 -0.760006 0.731854
3.20640 7.01034 2.73548 0.372000 0.472082 -0.149948
4.72951 7.57365 1.94490 -0.164136 0.051845 0.630721
4.18026 5.50277 7.68024 0.603714 0.182472 -0.539327
4.34459 7.05549 6.78193 0.395703 -0.304880 0.574571
5.61375 6.57219 7.94218 0.132374 -0.648594 -0.942676
7.26952 3.68094 3.89500 -0.762773 0.270340 -0.301481
6.10472 2.72264 2.90102 -0.330808 1.136546 0.036414
5.68410 3.17425 4.59537 0.532330 0.044994 -0.707923
2.91876 6.97077 5.86995 -0.695062 -0.046129 -0.141728
1.64286 5.75886 6.20984 0.665834 -0.220814 -0.817601
1.57039 6.77899 4.71849 0.442478 -0.606176 0.025383
-----------------------------------------------------------------------------------
total drift: -0.009336 0.002720 0.009143
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8297228616 eV
energy without entropy= -114.8419701821 energy(sigma->0) = -114.83380530
d Force = 0.1791638E-02[-0.158E-04, 0.360E-02] d Energy = 0.1793080E-02-0.144E-05
d Force =-0.7509663E+01[-0.752E+01,-0.750E+01] d Ewald =-0.7509656E+01-0.766E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.5312769E+00 (-0.2514894E+02)
number of electron 56.0000036 magnetization
augmentation part 3.0729380 magnetization
free energy = -0.114298442244E+03 energy without entropy= -0.114317799754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6304497E+00 (-0.7640283E+00)
number of electron 56.0000037 magnetization
augmentation part 3.0835633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9438
0.9438
free energy = -0.114928891972E+03 energy without entropy= -0.114954694413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.1031502E+00 (-0.2268150E-01)
number of electron 56.0000037 magnetization
augmentation part 3.0633929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
0.9950 1.7608
free energy = -0.114825741727E+03 energy without entropy= -0.114851225418E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2723965E-01 (-0.1696749E-01)
number of electron 56.0000037 magnetization
augmentation part 3.0537627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2854
1.7709 0.9791 1.1062
free energy = -0.114798502081E+03 energy without entropy= -0.114823897572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1942105E-02 (-0.4358391E-02)
number of electron 56.0000038 magnetization
augmentation part 3.0541179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.0529 1.1814 1.1814 0.4732
free energy = -0.114800444186E+03 energy without entropy= -0.114824823522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6624632E-03 (-0.8276446E-03)
number of electron 56.0000037 magnetization
augmentation part 3.0556922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.4787 1.2555 1.2555 0.8396 0.4943
free energy = -0.114799781723E+03 energy without entropy= -0.114824229416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1455030E-03 (-0.1040275E-03)
number of electron 56.0000037 magnetization
augmentation part 3.0552921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.5561 1.5295 1.5295 0.8905 0.8905 0.4804
free energy = -0.114799927226E+03 energy without entropy= -0.114824267889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3539715E-03 (-0.2871060E-04)
number of electron 56.0000037 magnetization
augmentation part 3.0546733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3497
2.6623 2.0340 1.1747 1.1747 1.0971 0.8174 0.4878
free energy = -0.114800281197E+03 energy without entropy= -0.114824497182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4967626E-03 (-0.2394416E-04)
number of electron 56.0000037 magnetization
augmentation part 3.0553631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4388
3.0433 2.2538 1.4744 1.4744 0.9685 0.9685 0.8405 0.4867
free energy = -0.114800777960E+03 energy without entropy= -0.114824986968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.6384333E-03 (-0.1142930E-04)
number of electron 56.0000037 magnetization
augmentation part 3.0554515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
3.2665 2.6140 1.5260 1.5260 0.4867 1.0315 1.0315 0.9027 0.9027
free energy = -0.114801416393E+03 energy without entropy= -0.114825601759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3133474E-03 (-0.4816357E-05)
number of electron 56.0000037 magnetization
augmentation part 3.0550108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5700
4.3123 2.5997 1.6787 1.6787 0.4867 1.0410 1.0410 1.0046 1.0046 0.8522
free energy = -0.114801729740E+03 energy without entropy= -0.114825893676E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2507162E-03 (-0.1913055E-05)
number of electron 56.0000037 magnetization
augmentation part 3.0549948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
4.8328 2.7433 2.0145 1.6658 0.4867 1.0610 1.0610 1.1315 1.1315 0.8334
0.8334
free energy = -0.114801980457E+03 energy without entropy= -0.114826139165E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1124940E-03 (-0.5969900E-06)
number of electron 56.0000037 magnetization
augmentation part 3.0550096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
6.1942 2.6622 2.2154 1.6990 1.6990 0.4867 1.0906 1.0906 0.9908 0.9908
0.8833 0.8833
free energy = -0.114802092951E+03 energy without entropy= -0.114826249390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.7617489E-04 (-0.3565444E-06)
number of electron 56.0000037 magnetization
augmentation part 3.0550113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
6.7076 3.1057 2.4867 1.7448 1.7448 0.4867 1.1566 1.1566 1.0071 1.0071
0.8794 0.8794 0.9929
free energy = -0.114802169125E+03 energy without entropy= -0.114826320889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3102678E-04 (-0.1648209E-06)
number of electron 56.0000037 magnetization
augmentation part 3.0550162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
7.0639 3.2238 2.6491 1.7695 1.7695 0.4867 1.2291 1.2291 1.0302 1.0302
1.0099 1.0099 0.8403 0.8403
free energy = -0.114802200152E+03 energy without entropy= -0.114826359820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.8393623E-05 (-0.5196462E-07)
number of electron 56.0000037 magnetization
augmentation part 3.0550162 magnetization
free energy = -0.114802208546E+03 energy without entropy= -0.114826366369E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.8265 2 -79.2713 3 -79.5303 4 -79.3387 5 -79.4132
6 -58.7211 7 -58.9476 8 -58.6996 9 -58.8896 10 -41.1050
11 -41.3908 12 -41.0549 13 -41.3738 14 -41.8216 15 -41.2518
16 -41.0483 17 -40.9342 18 -41.6424 19 -41.6866 20 -41.2938
21 -41.2770
E-fermi : -5.3754 XC(G=0): -2.3482 alpha+bet : -1.2716
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8268 2.00000
2 -23.7696 2.00000
3 -23.6633 2.00000
4 -23.5471 2.00000
5 -16.6793 2.00000
6 -16.1189 2.00000
7 -16.0565 2.00000
8 -15.9292 2.00000
9 -12.3052 2.00000
10 -11.0440 2.00000
11 -10.9000 2.00000
12 -10.8425 2.00000
13 -10.2466 2.00000
14 -10.0199 2.00000
15 -9.9894 2.00000
16 -9.8832 2.00000
17 -9.6225 2.00000
18 -9.4904 2.00000
19 -9.4164 2.00000
20 -9.3013 2.00000
21 -7.4368 2.00000
22 -6.8824 2.00000
23 -6.5505 2.00000
24 -6.3677 2.00000
25 -6.3225 2.00000
26 -6.0834 2.00001
27 -5.5702 2.04440
28 -5.5247 1.95002
29 -0.1472 -0.00000
30 0.5214 0.00000
31 0.8787 0.00000
32 1.0100 0.00000
33 1.1859 0.00000
34 1.3017 0.00000
35 1.3334 0.00000
36 1.8548 0.00000
37 1.9697 0.00000
38 2.1345 0.00000
39 2.2500 0.00000
40 2.2992 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6637 2.00000
4 -23.5476 2.00000
5 -16.6795 2.00000
6 -16.1192 2.00000
7 -16.0567 2.00000
8 -15.9295 2.00000
9 -12.3056 2.00000
10 -11.0441 2.00000
11 -10.9005 2.00000
12 -10.8430 2.00000
13 -10.2471 2.00000
14 -10.0203 2.00000
15 -9.9900 2.00000
16 -9.8838 2.00000
17 -9.6237 2.00000
18 -9.4912 2.00000
19 -9.4167 2.00000
20 -9.3014 2.00000
21 -7.4380 2.00000
22 -6.8830 2.00000
23 -6.5514 2.00000
24 -6.3688 2.00000
25 -6.3228 2.00000
26 -6.0842 2.00001
27 -5.5717 2.04620
28 -5.5260 1.95387
29 0.0890 0.00000
30 0.2317 0.00000
31 0.7316 0.00000
32 1.0505 0.00000
33 1.1769 0.00000
34 1.4181 0.00000
35 1.5753 0.00000
36 1.6552 0.00000
37 1.7193 0.00000
38 1.9520 0.00000
39 2.2137 0.00000
40 2.2613 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6638 2.00000
4 -23.5476 2.00000
5 -16.6795 2.00000
6 -16.1190 2.00000
7 -16.0567 2.00000
8 -15.9298 2.00000
9 -12.3056 2.00000
10 -11.0450 2.00000
11 -10.9008 2.00000
12 -10.8429 2.00000
13 -10.2464 2.00000
14 -10.0203 2.00000
15 -9.9897 2.00000
16 -9.8836 2.00000
17 -9.6255 2.00000
18 -9.4897 2.00000
19 -9.4153 2.00000
20 -9.3020 2.00000
21 -7.4373 2.00000
22 -6.8839 2.00000
23 -6.5509 2.00000
24 -6.3688 2.00000
25 -6.3227 2.00000
26 -6.0852 2.00001
27 -5.5723 2.04678
28 -5.5258 1.95325
29 0.0612 0.00000
30 0.2421 0.00000
31 0.6769 0.00000
32 0.9779 0.00000
33 1.2948 0.00000
34 1.4895 0.00000
35 1.5636 0.00000
36 1.6937 0.00000
37 1.7402 0.00000
38 1.8841 0.00000
39 2.1864 0.00000
40 2.3118 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6638 2.00000
4 -23.5475 2.00000
5 -16.6792 2.00000
6 -16.1198 2.00000
7 -16.0562 2.00000
8 -15.9299 2.00000
9 -12.3051 2.00000
10 -11.0445 2.00000
11 -10.9015 2.00000
12 -10.8417 2.00000
13 -10.2507 2.00000
14 -10.0188 2.00000
15 -9.9893 2.00000
16 -9.8842 2.00000
17 -9.6238 2.00000
18 -9.4884 2.00000
19 -9.4162 2.00000
20 -9.3038 2.00000
21 -7.4372 2.00000
22 -6.8837 2.00000
23 -6.5500 2.00000
24 -6.3686 2.00000
25 -6.3228 2.00000
26 -6.0851 2.00001
27 -5.5698 2.04384
28 -5.5274 1.95804
29 0.0536 0.00000
30 0.1907 0.00000
31 0.8257 0.00000
32 1.1604 0.00000
33 1.2929 0.00000
34 1.3554 0.00000
35 1.4640 0.00000
36 1.5398 0.00000
37 1.7294 0.00000
38 1.8576 0.00000
39 2.2516 0.00000
40 2.2653 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6638 2.00000
4 -23.5475 2.00000
5 -16.6795 2.00000
6 -16.1189 2.00000
7 -16.0566 2.00000
8 -15.9299 2.00000
9 -12.3056 2.00000
10 -11.0446 2.00000
11 -10.9007 2.00000
12 -10.8429 2.00000
13 -10.2467 2.00000
14 -10.0201 2.00000
15 -9.9899 2.00000
16 -9.8834 2.00000
17 -9.6262 2.00000
18 -9.4900 2.00000
19 -9.4148 2.00000
20 -9.3016 2.00000
21 -7.4378 2.00000
22 -6.8837 2.00000
23 -6.5509 2.00000
24 -6.3688 2.00000
25 -6.3221 2.00000
26 -6.0848 2.00001
27 -5.5719 2.04640
28 -5.5259 1.95349
29 0.1749 0.00000
30 0.4296 0.00000
31 0.5746 0.00000
32 0.7205 0.00000
33 1.0394 0.00000
34 1.2443 0.00000
35 1.6869 0.00000
36 1.7500 0.00000
37 1.9339 0.00000
38 2.0671 0.00000
39 2.1314 0.00000
40 2.1728 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6638 2.00000
4 -23.5475 2.00000
5 -16.6791 2.00000
6 -16.1195 2.00000
7 -16.0561 2.00000
8 -15.9304 2.00000
9 -12.3051 2.00000
10 -11.0449 2.00000
11 -10.9018 2.00000
12 -10.8416 2.00000
13 -10.2501 2.00000
14 -10.0185 2.00000
15 -9.9891 2.00000
16 -9.8840 2.00000
17 -9.6262 2.00000
18 -9.4871 2.00000
19 -9.4145 2.00000
20 -9.3040 2.00000
21 -7.4371 2.00000
22 -6.8841 2.00000
23 -6.5493 2.00000
24 -6.3687 2.00000
25 -6.3219 2.00000
26 -6.0855 2.00001
27 -5.5707 2.04499
28 -5.5273 1.95775
29 0.1871 0.00000
30 0.4116 0.00000
31 0.4867 0.00000
32 0.7791 0.00000
33 0.9699 0.00000
34 1.4716 0.00000
35 1.5544 0.00000
36 1.7949 0.00000
37 1.8738 0.00000
38 2.0023 0.00000
39 2.1338 0.00000
40 2.2840 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.8272 2.00000
2 -23.7700 2.00000
3 -23.6638 2.00000
4 -23.5474 2.00000
5 -16.6792 2.00000
6 -16.1197 2.00000
7 -16.0562 2.00000
8 -15.9300 2.00000
9 -12.3051 2.00000
10 -11.0441 2.00000
11 -10.9015 2.00000
12 -10.8417 2.00000
13 -10.2508 2.00000
14 -10.0187 2.00000
15 -9.9894 2.00000
16 -9.8842 2.00000
17 -9.6244 2.00000
18 -9.4886 2.00000
19 -9.4158 2.00000
20 -9.3034 2.00000
21 -7.4378 2.00000
22 -6.8835 2.00000
23 -6.5499 2.00000
24 -6.3687 2.00000
25 -6.3222 2.00000
26 -6.0845 2.00001
27 -5.5699 2.04401
28 -5.5273 1.95774
29 0.1739 0.00000
30 0.4866 0.00000
31 0.5105 0.00000
32 0.7292 0.00000
33 0.9712 0.00000
34 1.4464 0.00000
35 1.5480 0.00000
36 1.7786 0.00000
37 1.9471 0.00000
38 2.0125 0.00000
39 2.0973 0.00000
40 2.2832 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.8268 2.00000
2 -23.7697 2.00000
3 -23.6634 2.00000
4 -23.5472 2.00000
5 -16.6789 2.00000
6 -16.1192 2.00000
7 -16.0559 2.00000
8 -15.9302 2.00000
9 -12.3049 2.00000
10 -11.0443 2.00000
11 -10.9015 2.00000
12 -10.8413 2.00000
13 -10.2498 2.00000
14 -10.0180 2.00000
15 -9.9888 2.00000
16 -9.8834 2.00000
17 -9.6263 2.00000
18 -9.4869 2.00000
19 -9.4136 2.00000
20 -9.3030 2.00000
21 -7.4370 2.00000
22 -6.8837 2.00000
23 -6.5488 2.00000
24 -6.3679 2.00000
25 -6.3208 2.00000
26 -6.0845 2.00001
27 -5.5700 2.04408
28 -5.5264 1.95509
29 0.2708 0.00000
30 0.5287 0.00000
31 0.6469 0.00000
32 0.8925 0.00000
33 0.9262 0.00000
34 1.0119 0.00000
35 1.0138 0.00000
36 1.3362 0.00000
37 1.9065 0.00000
38 2.1116 0.00000
39 2.2787 0.00000
40 2.5032 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.546 27.276 -0.003 -0.001 0.002 -0.005 -0.002 0.005
27.276 38.069 -0.004 -0.001 0.003 -0.008 -0.003 0.006
-0.003 -0.004 4.346 0.000 0.000 8.106 0.001 0.000
-0.001 -0.001 0.000 4.347 0.001 0.001 8.108 0.002
0.002 0.003 0.000 0.001 4.346 0.000 0.002 8.107
-0.005 -0.008 8.106 0.001 0.000 15.131 0.002 0.000
-0.002 -0.003 0.001 8.108 0.002 0.002 15.135 0.003
0.005 0.006 0.000 0.002 8.107 0.000 0.003 15.132
total augmentation occupancy for first ion, spin component: 1
15.156 -8.213 -0.006 0.366 -0.224 -0.001 -0.147 0.093
-8.213 4.621 0.015 -0.204 0.113 -0.002 0.084 -0.050
-0.006 0.015 6.470 -0.034 -0.177 -2.150 0.007 0.057
0.366 -0.204 -0.034 6.901 0.030 0.007 -2.313 -0.019
-0.224 0.113 -0.177 0.030 6.960 0.057 -0.019 -2.334
-0.001 -0.002 -2.150 0.007 0.057 0.741 -0.002 -0.021
-0.147 0.084 0.007 -2.313 -0.019 -0.002 0.803 0.009
0.093 -0.050 0.057 -0.019 -2.334 -0.021 0.009 0.811
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 11.89624 11.89624 11.89624
Ewald 456.61506 479.19888 935.95152 -538.06746 5.86197 -119.26540
Hartree 1238.03126 1253.96571 1609.54582 -371.10665 -2.03553 -86.55019
E(xc) -232.05279 -232.00394 -231.80600 -0.44783 0.05792 -0.05471
Local -2319.35516 -2352.63688 -3157.40557 889.42938 -1.46069 202.40522
n-local -116.36566 -115.44218 -112.85749 -6.05621 0.87156 -1.10429
augment 22.67072 22.09787 21.42183 1.89371 -0.31995 0.31340
Kinetic 939.85615 931.19811 921.07351 28.86940 -4.78501 6.67297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.2958146 -1.7262090 -2.1801485 4.5143371 -1.8097299 2.4170068
in kB 2.0761247 -2.7656930 -3.4929845 7.2327686 -2.8995082 3.8724736
external PRESSURE = -1.3941843 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.369E+02 0.218E+02 0.243E+02 0.353E+02 -.210E+02 -.228E+02 0.198E+01 -.521E+00 -.244E+01 0.149E-03 0.112E-03 -.986E-04
-.122E+03 -.260E+03 0.789E+00 0.139E+03 0.283E+03 0.182E+02 -.179E+02 -.210E+02 -.202E+02 -.528E-04 0.338E-03 -.460E-03
-.230E+03 0.868E+02 -.161E+03 0.260E+03 -.104E+03 0.165E+03 -.291E+02 0.180E+02 -.388E+00 0.395E-04 -.685E-04 -.219E-04
-.916E+02 0.638E+02 0.239E+03 0.932E+02 -.526E+02 -.270E+03 -.575E+00 -.130E+02 0.310E+02 0.342E-03 -.494E-03 -.181E-03
0.218E+03 0.212E+03 0.528E+02 -.231E+03 -.242E+03 -.660E+02 0.891E+01 0.298E+02 0.140E+02 0.257E-03 0.269E-04 -.573E-04
0.604E+02 -.133E+03 0.168E+03 -.626E+02 0.135E+03 -.173E+03 0.321E+01 -.153E+01 0.559E+01 0.260E-03 -.158E-04 0.145E-03
-.101E+02 -.468E+02 -.207E+03 0.842E+01 0.486E+02 0.212E+03 0.297E+01 -.277E+01 -.542E+01 0.107E-03 -.902E-04 -.219E-03
-.109E+03 0.174E+03 0.354E+02 0.112E+03 -.179E+03 -.350E+02 -.296E+01 0.598E+01 -.237E+01 0.179E-04 -.849E-04 -.972E-04
0.204E+03 -.530E+02 -.787E+02 -.208E+03 0.560E+02 0.811E+02 0.412E+01 -.405E+01 -.323E+01 0.173E-03 0.354E-04 -.705E-04
0.275E+02 -.724E+02 0.196E+02 -.291E+02 0.774E+02 -.192E+02 0.189E+01 -.519E+01 0.159E+00 0.607E-04 -.430E-04 -.528E-05
0.644E+02 0.122E+02 0.437E+02 -.702E+02 -.166E+02 -.447E+02 0.485E+01 0.380E+01 0.568E+00 0.107E-03 0.514E-04 0.115E-04
-.320E+02 -.147E+02 0.712E+02 0.357E+02 0.140E+02 -.758E+02 -.354E+01 0.576E+00 0.448E+01 -.166E-04 0.963E-05 0.876E-04
0.363E+02 0.373E+02 -.603E+02 -.400E+02 -.412E+02 0.629E+02 0.358E+01 0.359E+01 -.274E+01 0.220E-04 -.132E-04 -.365E-04
0.247E+02 -.686E+02 -.262E+02 -.285E+02 0.751E+02 0.241E+02 0.306E+01 -.522E+01 0.200E+01 0.181E-04 -.174E-04 -.395E-04
-.437E+02 -.253E+02 -.605E+02 0.476E+02 0.267E+02 0.637E+02 -.358E+01 -.180E+01 -.381E+01 0.155E-04 -.197E-04 -.368E-04
-.771E+02 0.150E+02 -.302E+01 0.829E+02 -.140E+02 0.401E+01 -.564E+01 -.797E+00 -.869E+00 -.106E-03 -.318E-04 -.344E-04
-.841E+01 0.581E+02 0.489E+02 0.775E+01 -.610E+02 -.525E+02 0.315E+00 0.371E+01 0.383E+01 0.713E-05 0.475E-04 0.279E-04
0.921E+01 0.599E+02 -.471E+02 -.129E+02 -.634E+02 0.545E+02 0.301E+01 0.236E+01 -.553E+01 0.665E-04 0.220E-04 -.102E-03
0.116E+02 -.616E+02 -.454E+02 -.777E+01 0.670E+02 0.487E+02 -.352E+01 -.439E+01 -.273E+01 0.506E-04 0.314E-04 -.139E-04
0.587E+02 0.232E+02 -.528E+02 -.616E+02 -.261E+02 0.566E+02 0.313E+01 0.239E+01 -.399E+01 0.180E-04 -.306E-04 0.153E-04
0.676E+02 -.359E+02 0.275E+02 -.711E+02 0.384E+02 -.314E+02 0.360E+01 -.273E+01 0.343E+01 0.376E-04 0.184E-04 -.307E-04
-----------------------------------------------------------------------------------------------
0.222E+02 -.715E+01 -.113E+02 0.142E-13 0.924E-13 0.107E-13 -.222E+02 0.716E+01 0.113E+02 0.157E-02 -.216E-03 -.122E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75257 5.73249 4.51939 0.449587 0.358341 -0.985530
4.76351 7.28210 4.05744 -0.220080 1.959540 -1.244065
5.48231 5.57705 5.92321 0.899094 0.380732 3.331058
5.49947 4.83489 3.41060 1.092932 -1.808013 -0.618265
3.21753 5.32896 4.67728 -3.607248 -0.234382 0.731371
4.05404 7.68518 2.82683 1.061980 0.093291 0.821234
4.88865 6.19314 7.14777 1.240959 -1.030512 -0.607871
6.16919 3.53865 3.71450 0.098077 1.318355 -1.930505
2.27758 6.23513 5.39434 0.400040 -1.040359 -0.879123
3.68335 8.72846 2.82362 0.312046 -0.152795 0.591709
3.21771 7.03080 2.72497 -0.987102 -0.614887 -0.414981
4.72604 7.57518 1.97092 0.143690 -0.105809 -0.141953
4.20646 5.50698 7.65562 -0.108282 -0.317465 -0.120938
4.36637 7.04712 6.81442 -0.753150 1.314432 -0.085822
5.62797 6.54024 7.89674 0.328851 -0.405032 -0.559747
7.23772 3.69701 3.88138 0.135962 0.240478 0.124249
6.08537 2.77822 2.89624 -0.338512 0.800077 0.152377
5.70723 3.17169 4.56850 -0.715287 -1.106048 1.891737
2.87848 6.97419 5.86309 0.274437 1.064389 0.567709
1.67349 5.74173 6.17298 0.259205 -0.485438 -0.245144
1.58835 6.75112 4.71426 0.032800 -0.228894 -0.377500
-----------------------------------------------------------------------------------
total drift: 0.004247 0.011055 -0.011323
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -114.8022085458 eV
energy without entropy= -114.8263663688 energy(sigma->0) = -114.81026115
d Force =-0.9869928E-01[-0.124E+01, 0.104E+01] d Energy =-0.2751432E-01-0.712E-01
d Force =-0.1283314E+03[-0.134E+03,-0.122E+03] d Ewald =-0.1281844E+03-0.147E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.027514 1 .order 0.098699 -1.037741 1.235140
(g-gl).g = 0.103E+01 g.g = 0.103E+01 gl.gl = 0.249E+01
g(Force) = 0.103E+01 g(Stress)= 0.000E+00 ortho =-0.457E-03
gamma = 0.41433
trial = 1.00689
opt step = 0.50702 (harmonic = 0.45972) maximal distance =0.04950282
next E = -115.100090 (d E = -0.27037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1852920E+00 (-0.6202983E+01)
number of electron 55.9999990 magnetization
augmentation part 3.0198228 magnetization
free energy = -0.114987492144E+03 energy without entropy= -0.115013367141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1389686E+00 (-0.1916730E+00)
number of electron 55.9999989 magnetization
augmentation part 3.0399418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9941
0.9941
free energy = -0.115126460759E+03 energy without entropy= -0.115152146933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2387334E-01 (-0.5498096E-02)
number of electron 55.9999989 magnetization
augmentation part 3.0322847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
0.9906 2.0405
free energy = -0.115102587421E+03 energy without entropy= -0.115128318215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4571893E-02 (-0.4918281E-02)
number of electron 55.9999990 magnetization
augmentation part 3.0250426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
2.0785 0.8757 0.8757
free energy = -0.115098015528E+03 energy without entropy= -0.115123144440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2762563E-03 (-0.1000913E-02)
number of electron 55.9999990 magnetization
augmentation part 3.0283586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.3560 1.0765 1.0765 0.5531
free energy = -0.115098291784E+03 energy without entropy= -0.115124060083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2522194E-03 (-0.1576398E-03)
number of electron 55.9999990 magnetization
augmentation part 3.0300952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
2.3679 1.1691 1.1691 0.9607 0.6257
free energy = -0.115098544004E+03 energy without entropy= -0.115124312244E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1274835E-03 (-0.2753603E-04)
number of electron 55.9999990 magnetization
augmentation part 3.0293319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.5491 1.4901 1.4901 0.9388 0.9388 0.5973
free energy = -0.115098671487E+03 energy without entropy= -0.115124382943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2321548E-03 (-0.1459065E-04)
number of electron 55.9999990 magnetization
augmentation part 3.0292634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.5976 1.5450 1.5450 0.9080 0.9080 0.9815 0.5976
free energy = -0.115098903642E+03 energy without entropy= -0.115124619583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.9469349E-04 (-0.6907907E-05)
number of electron 55.9999990 magnetization
augmentation part 3.0296875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
2.6060 1.7733 1.0055 1.0055 1.1854 1.1854 0.6008 0.8257
free energy = -0.115098998335E+03 energy without entropy= -0.115124746101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1704073E-03 (-0.5265200E-05)
number of electron 55.9999990 magnetization
augmentation part 3.0299490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3942
2.6023 2.6023 1.5313 1.5313 0.9642 0.9642 0.9674 0.6048 0.7803
free energy = -0.115099168743E+03 energy without entropy= -0.115124948399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.7776765E-04 (-0.1227629E-05)
number of electron 55.9999990 magnetization
augmentation part 3.0299363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
3.6036 2.5585 1.5016 1.5016 1.0583 1.0583 0.6032 0.9873 0.9873 0.8415
free energy = -0.115099246510E+03 energy without entropy= -0.115125022223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3989649E-04 (-0.2246787E-05)
number of electron 55.9999990 magnetization
augmentation part 3.0297309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
4.2586 2.6164 1.6087 1.6087 1.0575 1.0575 1.0799 1.0799 0.6030 0.9026
0.8431
free energy = -0.115099286407E+03 energy without entropy= -0.115125053652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2123491E-04 (-0.2935402E-06)
number of electron 55.9999990 magnetization
augmentation part 3.0297191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6510
5.5391 2.4872 2.2399 1.4855 1.4855 1.0609 1.0609 0.6031 1.0292 1.0292
0.9603 0.8315
free energy = -0.115099307642E+03 energy without entropy= -0.115125073808E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1544736E-04 (-0.1804065E-06)
number of electron 55.9999990 magnetization
augmentation part 3.0297072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
6.3115 2.5550 2.5550 1.5537 1.5537 1.1975 1.1975 1.0179 1.0179 0.6031
1.0089 0.8448 0.8448
free energy = -0.115099323089E+03 energy without entropy= -0.115125089741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.7079135E-05 (-0.7256520E-07)
number of electron 55.9999990 magnetization
augmentation part 3.0297072 magnetization
free energy = -0.115099330168E+03 energy without entropy= -0.115125098148E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.4063 2 -79.4187 3 -79.6960 4 -79.5987 5 -79.5303
6 -58.7875 7 -58.9882 8 -58.8162 9 -58.8946 10 -41.0050
11 -41.1049 12 -40.9096 13 -41.1793 14 -41.4638 15 -41.1654
16 -40.9260 17 -40.9569 18 -41.1793 19 -41.3890 20 -41.1274
21 -41.1217
E-fermi : -5.4382 XC(G=0): -2.3534 alpha+bet : -1.2716
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8496 2.00000
2 -23.9391 2.00000
3 -23.9143 2.00000
4 -23.7258 2.00000
5 -16.5012 2.00000
6 -15.9868 2.00000
7 -15.8779 2.00000
8 -15.7878 2.00000
9 -12.4809 2.00000
10 -11.1137 2.00000
11 -10.9618 2.00000
12 -10.8887 2.00000
13 -10.2576 2.00000
14 -10.0179 2.00000
15 -9.9326 2.00000
16 -9.8316 2.00000
17 -9.6156 2.00000
18 -9.5069 2.00000
19 -9.3887 2.00000
20 -9.2933 2.00000
21 -7.4144 2.00000
22 -6.7871 2.00000
23 -6.6352 2.00000
24 -6.3595 2.00000
25 -6.3027 2.00000
26 -6.0546 2.00012
27 -5.6718 2.06984
28 -5.5796 1.92445
29 -0.1517 -0.00000
30 0.4643 0.00000
31 0.8641 0.00000
32 0.9707 0.00000
33 1.1710 0.00000
34 1.2678 0.00000
35 1.3154 0.00000
36 1.8980 0.00000
37 2.0163 0.00000
38 2.1330 0.00000
39 2.2588 0.00000
40 2.3200 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8500 2.00000
2 -23.9395 2.00000
3 -23.9147 2.00000
4 -23.7263 2.00000
5 -16.5013 2.00000
6 -15.9871 2.00000
7 -15.8781 2.00000
8 -15.7881 2.00000
9 -12.4813 2.00000
10 -11.1138 2.00000
11 -10.9622 2.00000
12 -10.8891 2.00000
13 -10.2581 2.00000
14 -10.0188 2.00000
15 -9.9331 2.00000
16 -9.8318 2.00000
17 -9.6167 2.00000
18 -9.5078 2.00000
19 -9.3887 2.00000
20 -9.2937 2.00000
21 -7.4157 2.00000
22 -6.7877 2.00000
23 -6.6358 2.00000
24 -6.3598 2.00000
25 -6.3037 2.00000
26 -6.0555 2.00011
27 -5.6732 2.07011
28 -5.5806 1.92792
29 0.0890 0.00000
30 0.2000 0.00000
31 0.6750 0.00000
32 1.0462 0.00000
33 1.1484 0.00000
34 1.3890 0.00000
35 1.5634 0.00000
36 1.6514 0.00000
37 1.7387 0.00000
38 1.9040 0.00000
39 2.1929 0.00000
40 2.2491 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8500 2.00000
2 -23.9394 2.00000
3 -23.9148 2.00000
4 -23.7263 2.00000
5 -16.5013 2.00000
6 -15.9868 2.00000
7 -15.8783 2.00000
8 -15.7884 2.00000
9 -12.4813 2.00000
10 -11.1149 2.00000
11 -10.9624 2.00000
12 -10.8890 2.00000
13 -10.2574 2.00000
14 -10.0185 2.00000
15 -9.9325 2.00000
16 -9.8320 2.00000
17 -9.6200 2.00000
18 -9.5043 2.00000
19 -9.3882 2.00000
20 -9.2941 2.00000
21 -7.4148 2.00000
22 -6.7885 2.00000
23 -6.6358 2.00000
24 -6.3597 2.00000
25 -6.3036 2.00000
26 -6.0564 2.00011
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k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
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k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
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k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
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k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
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3 -23.9144 2.00000
4 -23.7259 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.585 27.332 -0.004 -0.002 0.003 -0.007 -0.003 0.007
27.332 38.149 -0.005 -0.003 0.005 -0.009 -0.005 0.009
-0.004 -0.005 4.343 0.001 -0.000 8.102 0.001 -0.000
-0.002 -0.003 0.001 4.344 0.001 0.001 8.103 0.001
0.003 0.005 -0.000 0.001 4.342 -0.000 0.001 8.101
-0.007 -0.009 8.102 0.001 -0.000 15.125 0.002 -0.000
-0.003 -0.005 0.001 8.103 0.001 0.002 15.127 0.002
0.007 0.009 -0.000 0.001 8.101 -0.000 0.002 15.122
total augmentation occupancy for first ion, spin component: 1
12.642 -6.695 0.085 0.112 -0.044 -0.038 -0.046 0.023
-6.695 3.731 -0.036 -0.055 0.005 0.018 0.024 -0.008
0.085 -0.036 5.717 0.028 -0.235 -1.860 -0.017 0.080
0.112 -0.055 0.028 5.914 -0.075 -0.017 -1.937 0.021
-0.044 0.005 -0.235 -0.075 5.734 0.080 0.020 -1.864
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-0.046 0.024 -0.017 -1.937 0.020 0.008 0.660 -0.006
0.023 -0.008 0.080 0.021 -1.864 -0.030 -0.006 0.632
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 11.89624 11.89624 11.89624
Ewald 423.08897 467.44803 916.07616 -535.82442 14.64272 -118.49748
Hartree 1214.01285 1234.53425 1586.82189 -360.24947 -0.47934 -84.45568
E(xc) -230.90163 -230.87649 -230.64372 -0.47700 0.07106 -0.04373
Local -2264.09634 -2320.97167 -3114.50599 874.01810 -10.23239 199.94958
n-local -116.91749 -114.89695 -113.02692 -5.79095 0.83492 -1.18846
augment 22.75122 22.03008 21.40004 1.89699 -0.35286 0.28813
Kinetic 935.24345 924.70510 914.76564 29.21034 -5.26289 6.13769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9227256 -6.1313998 -7.2166503 2.7835924 -0.7787726 2.1900478
in kB -7.8870793 -9.8235897 -11.5623535 4.4598087 -1.2477318 3.5088449
external PRESSURE = -9.7576742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.364E+02 0.227E+02 0.223E+02 0.351E+02 -.214E+02 -.213E+02 0.116E+01 -.104E+01 -.110E+01 0.120E-03 0.388E-03 -.290E-03
-.121E+03 -.250E+03 -.103E+02 0.139E+03 0.273E+03 0.314E+02 -.177E+02 -.218E+02 -.217E+02 -.294E-04 0.191E-02 -.166E-03
-.225E+03 0.912E+02 -.145E+03 0.254E+03 -.110E+03 0.145E+03 -.294E+02 0.191E+02 0.461E+00 0.742E-03 -.152E-03 0.193E-02
-.824E+02 0.513E+02 0.234E+03 0.826E+02 -.382E+02 -.266E+03 0.231E+00 -.138E+02 0.320E+02 0.603E-03 -.169E-03 -.184E-02
0.201E+03 0.212E+03 0.561E+02 -.211E+03 -.243E+03 -.702E+02 0.805E+01 0.311E+02 0.144E+02 -.204E-02 -.350E-03 0.131E-03
0.609E+02 -.131E+03 0.169E+03 -.636E+02 0.133E+03 -.174E+03 0.282E+01 -.174E+01 0.539E+01 0.245E-03 0.248E-03 0.274E-03
-.707E+01 -.494E+02 -.207E+03 0.459E+01 0.519E+02 0.212E+03 0.260E+01 -.251E+01 -.538E+01 0.128E-03 -.305E-04 0.392E-03
-.109E+03 0.175E+03 0.329E+02 0.112E+03 -.181E+03 -.315E+02 -.315E+01 0.570E+01 -.151E+01 0.411E-04 0.216E-03 -.520E-03
0.203E+03 -.567E+02 -.807E+02 -.207E+03 0.605E+02 0.836E+02 0.404E+01 -.381E+01 -.300E+01 -.426E-03 0.108E-03 0.150E-04
0.283E+02 -.706E+02 0.208E+02 -.298E+02 0.751E+02 -.204E+02 0.196E+01 -.495E+01 0.327E+00 0.403E-04 -.647E-05 0.406E-04
0.627E+02 0.120E+02 0.432E+02 -.674E+02 -.156E+02 -.440E+02 0.446E+01 0.353E+01 0.564E+00 -.131E-04 0.581E-04 -.113E-04
-.307E+02 -.138E+02 0.706E+02 0.339E+02 0.132E+02 -.747E+02 -.328E+01 0.616E+00 0.440E+01 0.111E-04 0.391E-04 0.929E-05
0.368E+02 0.357E+02 -.594E+02 -.401E+02 -.391E+02 0.617E+02 0.352E+01 0.329E+01 -.263E+01 -.446E-05 -.242E-04 0.970E-04
0.244E+02 -.668E+02 -.257E+02 -.274E+02 0.719E+02 0.242E+02 0.287E+01 -.472E+01 0.184E+01 -.234E-04 0.880E-04 0.290E-04
-.417E+02 -.264E+02 -.602E+02 0.453E+02 0.278E+02 0.633E+02 -.331E+01 -.189E+01 -.380E+01 0.258E-04 0.175E-05 0.933E-04
-.756E+02 0.157E+02 -.479E+01 0.807E+02 -.148E+02 0.575E+01 -.537E+01 -.617E+00 -.104E+01 0.147E-03 0.166E-04 -.288E-04
-.856E+01 0.591E+02 0.466E+02 0.796E+01 -.621E+02 -.501E+02 0.272E+00 0.389E+01 0.360E+01 -.304E-06 -.816E-04 -.977E-04
0.848E+01 0.581E+02 -.457E+02 -.110E+02 -.606E+02 0.510E+02 0.258E+01 0.206E+01 -.490E+01 -.474E-04 -.119E-03 0.860E-04
0.113E+02 -.602E+02 -.446E+02 -.818E+01 0.648E+02 0.473E+02 -.330E+01 -.407E+01 -.253E+01 -.199E-04 0.739E-04 0.175E-04
0.579E+02 0.213E+02 -.529E+02 -.605E+02 -.238E+02 0.563E+02 0.303E+01 0.213E+01 -.390E+01 -.714E-04 -.511E-05 0.751E-05
0.664E+02 -.367E+02 0.265E+02 -.696E+02 0.390E+02 -.298E+02 0.346E+01 -.275E+01 0.321E+01 -.870E-04 0.229E-04 -.453E-04
-----------------------------------------------------------------------------------------------
0.245E+02 -.780E+01 -.147E+02 0.284E-13 -.213E-13 -.107E-13 -.245E+02 0.782E+01 0.147E+02 -.660E-03 0.223E-02 0.118E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76694 5.73400 4.50483 -0.159485 0.253218 -0.157439
4.76448 7.32348 4.06443 -0.026831 0.586122 -0.627122
5.50529 5.56001 5.96360 0.239735 0.306747 1.116698
5.51551 4.82234 3.36180 0.371733 -0.719711 0.143695
3.17473 5.30964 4.68175 -1.217116 -0.021805 0.254155
4.06651 7.69796 2.83856 0.111565 -0.195984 -0.063363
4.90522 6.18023 7.14777 0.114096 -0.047401 -0.159961
6.17171 3.55070 3.68279 0.010712 0.119198 -0.045857
2.27574 6.22063 5.38864 0.190752 -0.058108 -0.146929
3.66706 8.74371 2.80360 0.480418 -0.454881 0.652887
3.21210 7.02064 2.73019 -0.256174 -0.014203 -0.284845
4.72776 7.57442 1.95800 -0.028873 -0.022606 0.248153
4.19345 5.50489 7.66784 0.258985 -0.057643 -0.332618
4.35555 7.05127 6.79829 -0.134554 0.418397 0.268120
5.62091 6.55611 7.91930 0.231909 -0.525059 -0.738706
7.25351 3.68903 3.88814 -0.318968 0.245204 -0.083541
6.09498 2.75063 2.89862 -0.335658 0.942117 0.081185
5.69575 3.17297 4.58183 0.008361 -0.459755 0.421326
2.89848 6.97249 5.86649 -0.233507 0.476318 0.171922
1.65828 5.75023 6.19128 0.451691 -0.353032 -0.541548
1.57943 6.76496 4.71636 0.241209 -0.417134 -0.176212
-----------------------------------------------------------------------------------
total drift: 0.002231 0.017208 0.018568
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -115.0993301683 eV
energy without entropy= -115.1250981484 energy(sigma->0) = -115.10791950
d Force = 0.3073331E+00[ 0.148E-02, 0.613E+00] d Energy = 0.2971216E+00 0.102E-01
d Force = 0.6517139E+02[ 0.636E+02, 0.667E+02] d Ewald = 0.6515233E+02 0.191E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1996808E+00 (-0.3617149E+01)
number of electron 56.0000143 magnetization
augmentation part 3.0646577 magnetization
free energy = -0.115299003924E+03 energy without entropy= -0.115323518015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6089735E-01 (-0.9196371E-01)
number of electron 56.0000143 magnetization
augmentation part 3.0637459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9602
0.9602
free energy = -0.115359901276E+03 energy without entropy= -0.115385674482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1058722E-01 (-0.2828727E-02)
number of electron 56.0000143 magnetization
augmentation part 3.0608087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
1.0361 1.8958
free energy = -0.115349314059E+03 energy without entropy= -0.115375166699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------