./iterations/neb0_image02_iter15_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
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 2024.09.29 21:09:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.468 0.239 0.475- 5 1.65 6 1.65
2 0.556 0.475 0.371- 6 1.67 8 1.68
3 0.332 0.375 0.660- 5 1.63 7 1.65
4 0.288 0.645 0.610- 18 0.90 7 1.72
5 0.329 0.246 0.561- 9 1.49 10 1.50 3 1.63 1 1.65
6 0.601 0.327 0.433- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.270 0.515 0.722- 14 1.49 13 1.49 3 1.65 4 1.72
8 0.519 0.638 0.378- 16 1.48 15 1.49 17 1.51 2 1.68
9 0.321 0.123 0.645- 5 1.49
10 0.214 0.256 0.466- 5 1.50
11 0.673 0.246 0.329- 6 1.50
12 0.688 0.344 0.555- 6 1.50
13 0.123 0.495 0.736- 7 1.49
14 0.343 0.538 0.850- 7 1.49
15 0.386 0.702 0.350- 8 1.49
16 0.602 0.702 0.273- 8 1.48
17 0.566 0.685 0.513- 8 1.51
18 0.332 0.723 0.602- 4 0.90
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)
0.468470130 0.238601980 0.474619920
0.555627620 0.474944920 0.371068940
0.332229290 0.375397190 0.660090080
0.287682310 0.644890090 0.610224400
0.328821890 0.245837540 0.561283960
0.601315840 0.327209420 0.432997410
0.270270180 0.515214050 0.721992360
0.518743550 0.638192820 0.378250670
0.320572250 0.122636140 0.645261290
0.213766940 0.255537190 0.466171140
0.672720030 0.245906080 0.329158710
0.687839960 0.343948830 0.554683560
0.123484650 0.494576590 0.736247100
0.342651730 0.537926910 0.849937370
0.386445990 0.701795320 0.350325740
0.601795310 0.701760710 0.272993890
0.565800330 0.685468110 0.513265450
0.331848130 0.722674080 0.602486000
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
----------------------------------------------------------------------------------------
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= 35
number of dos NEDOS = 301 number of ions NIONS = 18
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 = 4 4 10
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 = No title
POSCAR = No title
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 = 605.4 eV augmentation charge cutoff
NELM = 200; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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
--------------------------------------------------------------------------------------------------------
Static calculation
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 10
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)
0.46847013 0.23860198 0.47461992
0.55562762 0.47494492 0.37106894
0.33222929 0.37539719 0.66009008
0.28768231 0.64489009 0.61022440
0.32882189 0.24583754 0.56128396
0.60131584 0.32720942 0.43299741
0.27027018 0.51521405 0.72199236
0.51874355 0.63819282 0.37825067
0.32057225 0.12263614 0.64526129
0.21376694 0.25553719 0.46617114
0.67272003 0.24590608 0.32915871
0.68783996 0.34394883 0.55468356
0.12348465 0.49457659 0.73624710
0.34265173 0.53792691 0.84993737
0.38644599 0.70179532 0.35032574
0.60179531 0.70176071 0.27299389
0.56580033 0.68546811 0.51326545
0.33184813 0.72267408 0.60248600
position of ions in cartesian coordinates (Angst):
4.68470130 2.38601980 4.74619920
5.55627620 4.74944920 3.71068940
3.32229290 3.75397190 6.60090080
2.87682310 6.44890090 6.10224400
3.28821890 2.45837540 5.61283960
6.01315840 3.27209420 4.32997410
2.70270180 5.15214050 7.21992360
5.18743550 6.38192820 3.78250670
3.20572250 1.22636140 6.45261290
2.13766940 2.55537190 4.66171140
6.72720030 2.45906080 3.29158710
6.87839960 3.43948830 5.54683560
1.23484650 4.94576590 7.36247100
3.42651730 5.37926910 8.49937370
3.86445990 7.01795320 3.50325740
6.01795310 7.01760710 2.72993890
5.65800330 6.85468110 5.13265450
3.31848130 7.22674080 6.02486000
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. 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 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4059 (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 : 624
total energy-change (2. order) : 0.3656943E+03 (-0.1428740E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2668.01189939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71618930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00620541
eigenvalues EBANDS = -270.19778713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.69426833 eV
energy without entropy = 365.70047374 energy(sigma->0) = 365.69633680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3612448E+03 (-0.3472947E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2668.01189939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71618930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238242
eigenvalues EBANDS = -631.45120651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.44943678 eV
energy without entropy = 4.44705436 energy(sigma->0) = 4.44864264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9969141E+02 (-0.9934207E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2668.01189939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71618930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01839962
eigenvalues EBANDS = -731.15863401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.24197352 eV
energy without entropy = -95.26037314 energy(sigma->0) = -95.24810673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4478631E+01 (-0.4466777E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2668.01189939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71618930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03005587
eigenvalues EBANDS = -735.64892079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.72060405 eV
energy without entropy = -99.75065992 energy(sigma->0) = -99.73062267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8639342E-01 (-0.8634443E-01)
number of electron 49.9999940 magnetization
augmentation part 2.7051056 magnetization
Broyden mixing:
rms(total) = 0.22008E+01 rms(broyden)= 0.21997E+01
rms(prec ) = 0.27223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2668.01189939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71618930
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02944732
eigenvalues EBANDS = -735.73470566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.80699747 eV
energy without entropy = -99.83644479 energy(sigma->0) = -99.81681324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8787998E+01 (-0.3176774E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1328410 magnetization
Broyden mixing:
rms(total) = 0.11522E+01 rms(broyden)= 0.11518E+01
rms(prec ) = 0.12854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
1.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2771.50318556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.51743451
PAW double counting = 3046.24988082 -2984.67726378
entropy T*S EENTRO = 0.01881776
eigenvalues EBANDS = -628.72898766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01899974 eV
energy without entropy = -91.03781750 energy(sigma->0) = -91.02527233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7787628E+00 (-0.1862309E+00)
number of electron 49.9999949 magnetization
augmentation part 2.0434731 magnetization
Broyden mixing:
rms(total) = 0.48225E+00 rms(broyden)= 0.48219E+00
rms(prec ) = 0.59070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
1.1682 1.3053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2796.37739164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.52092787
PAW double counting = 4567.96996530 -4506.50795718
entropy T*S EENTRO = 0.01701009
eigenvalues EBANDS = -604.96709552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24023692 eV
energy without entropy = -90.25724701 energy(sigma->0) = -90.24590695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3795490E+00 (-0.5570016E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0671875 magnetization
Broyden mixing:
rms(total) = 0.17429E+00 rms(broyden)= 0.17427E+00
rms(prec ) = 0.23758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.1779 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2810.72352284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.71208233
PAW double counting = 5205.89438655 -5144.43669344
entropy T*S EENTRO = 0.01562664
eigenvalues EBANDS = -591.42687129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86068789 eV
energy without entropy = -89.87631453 energy(sigma->0) = -89.86589677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9471496E-01 (-0.1421321E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0683427 magnetization
Broyden mixing:
rms(total) = 0.43398E-01 rms(broyden)= 0.43377E-01
rms(prec ) = 0.86461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
2.3979 1.0855 1.0855 1.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2827.35620058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78319200
PAW double counting = 5486.58229134 -5425.19114901
entropy T*S EENTRO = 0.01541974
eigenvalues EBANDS = -575.70383058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76597293 eV
energy without entropy = -89.78139267 energy(sigma->0) = -89.77111284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7006887E-02 (-0.4096476E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0598689 magnetization
Broyden mixing:
rms(total) = 0.30686E-01 rms(broyden)= 0.30674E-01
rms(prec ) = 0.54123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.2796 2.2796 0.9491 1.1244 1.1244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2835.90370432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14744399
PAW double counting = 5515.35644585 -5453.97805266
entropy T*S EENTRO = 0.01524018
eigenvalues EBANDS = -567.50064324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.75896604 eV
energy without entropy = -89.77420622 energy(sigma->0) = -89.76404610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4639683E-02 (-0.7722442E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0637017 magnetization
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11201E-01
rms(prec ) = 0.30436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5486
2.6400 2.1958 1.0491 1.0930 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2837.09872766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08807268
PAW double counting = 5455.29147217 -5393.87806951
entropy T*S EENTRO = 0.01515142
eigenvalues EBANDS = -566.28580898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76360573 eV
energy without entropy = -89.77875714 energy(sigma->0) = -89.76865620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2651663E-02 (-0.3819775E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0647038 magnetization
Broyden mixing:
rms(total) = 0.11642E-01 rms(broyden)= 0.11639E-01
rms(prec ) = 0.22245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5911
2.7556 2.7556 0.9703 1.1777 1.1777 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2839.68023078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17306060
PAW double counting = 5459.87576738 -5398.45521219
entropy T*S EENTRO = 0.01517091
eigenvalues EBANDS = -563.79911747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76625739 eV
energy without entropy = -89.78142830 energy(sigma->0) = -89.77131436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3629431E-02 (-0.2207844E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0631357 magnetization
Broyden mixing:
rms(total) = 0.81760E-02 rms(broyden)= 0.81735E-02
rms(prec ) = 0.14206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6886
3.5378 2.3745 2.3745 0.9551 1.0979 1.0979 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2841.04057667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17736060
PAW double counting = 5449.62156586 -5388.19613499
entropy T*S EENTRO = 0.01515687
eigenvalues EBANDS = -562.45156264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76988682 eV
energy without entropy = -89.78504368 energy(sigma->0) = -89.77493911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2433847E-02 (-0.8617351E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0625803 magnetization
Broyden mixing:
rms(total) = 0.59198E-02 rms(broyden)= 0.59189E-02
rms(prec ) = 0.91824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6831
4.0203 2.5152 2.3430 1.1478 1.1478 1.0628 0.9254 0.9929 0.9929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.20303878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21333717
PAW double counting = 5461.62382482 -5400.19782742
entropy T*S EENTRO = 0.01511590
eigenvalues EBANDS = -561.32803652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77232067 eV
energy without entropy = -89.78743657 energy(sigma->0) = -89.77735930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2282974E-02 (-0.7684776E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0628824 magnetization
Broyden mixing:
rms(total) = 0.29801E-02 rms(broyden)= 0.29765E-02
rms(prec ) = 0.50102E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7922
5.2009 2.6551 2.1413 1.5813 0.9346 1.0384 1.1474 1.1474 1.0380 1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.50399534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21296011
PAW double counting = 5458.22935704 -5396.80420967
entropy T*S EENTRO = 0.01508161
eigenvalues EBANDS = -561.02810156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77460364 eV
energy without entropy = -89.78968525 energy(sigma->0) = -89.77963084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1011544E-02 (-0.1363169E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0633072 magnetization
Broyden mixing:
rms(total) = 0.22896E-02 rms(broyden)= 0.22891E-02
rms(prec ) = 0.35740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
5.5649 2.6684 2.4857 1.4892 1.0516 1.0516 0.9245 1.0890 1.0890 1.1498
1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.54055866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20590811
PAW double counting = 5456.87637681 -5395.45013458
entropy T*S EENTRO = 0.01506461
eigenvalues EBANDS = -560.98657563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77561518 eV
energy without entropy = -89.79067979 energy(sigma->0) = -89.78063672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.7285187E-03 (-0.1136372E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0630361 magnetization
Broyden mixing:
rms(total) = 0.11229E-02 rms(broyden)= 0.11219E-02
rms(prec ) = 0.18126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
6.6568 3.1555 2.5221 1.9653 1.0642 1.0642 1.2034 1.2034 1.2028 1.2028
0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.64494227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20841855
PAW double counting = 5459.32432239 -5397.89931580
entropy T*S EENTRO = 0.01508351
eigenvalues EBANDS = -560.88421425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77634370 eV
energy without entropy = -89.79142721 energy(sigma->0) = -89.78137154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4261808E-03 (-0.5429102E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0631885 magnetization
Broyden mixing:
rms(total) = 0.75356E-03 rms(broyden)= 0.75314E-03
rms(prec ) = 0.10748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
7.0365 3.6789 2.5498 2.2024 1.4156 1.0573 1.0573 1.1101 1.1101 0.9333
0.9333 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.58565529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20349958
PAW double counting = 5458.69458505 -5397.26909751
entropy T*S EENTRO = 0.01509138
eigenvalues EBANDS = -560.93949726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77676988 eV
energy without entropy = -89.79186126 energy(sigma->0) = -89.78180034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1128966E-03 (-0.9358431E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0632732 magnetization
Broyden mixing:
rms(total) = 0.45302E-03 rms(broyden)= 0.45290E-03
rms(prec ) = 0.64445E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0159
7.4899 4.1505 2.6453 2.4081 1.7363 1.0772 1.0772 1.2635 1.2635 1.1144
1.1144 0.9444 0.9687 0.9687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.56012129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20195202
PAW double counting = 5458.59866960 -5397.17298664
entropy T*S EENTRO = 0.01507476
eigenvalues EBANDS = -560.96377540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77688278 eV
energy without entropy = -89.79195754 energy(sigma->0) = -89.78190770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.9560921E-04 (-0.2479469E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0631285 magnetization
Broyden mixing:
rms(total) = 0.61428E-03 rms(broyden)= 0.61391E-03
rms(prec ) = 0.78321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9318
7.4708 4.2081 2.6418 2.4620 1.7823 1.0905 1.0905 1.1471 1.1471 1.0438
1.0438 0.9380 0.9380 0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.56096801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20276409
PAW double counting = 5459.10401167 -5397.67864522
entropy T*S EENTRO = 0.01506345
eigenvalues EBANDS = -560.96350854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77697839 eV
energy without entropy = -89.79204184 energy(sigma->0) = -89.78199954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6584296E-05 (-0.2550326E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0631285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.46915297
-Hartree energ DENC = -2842.56223233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20280409
PAW double counting = 5458.97289481 -5397.54745262
entropy T*S EENTRO = 0.01507628
eigenvalues EBANDS = -560.96237937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77698497 eV
energy without entropy = -89.79206126 energy(sigma->0) = -89.78201040
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5952 2 -79.6014 3 -79.7741 4 -79.5210 5 -93.1293
6 -93.1807 7 -93.3374 8 -92.7853 9 -39.6552 10 -39.6247
11 -39.6105 12 -39.5892 13 -39.7417 14 -39.8731 15 -39.8328
16 -39.3503 17 -39.5512 18 -45.0679
E-fermi : -5.6962 XC(G=0): -2.6498 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1921 2.00000
2 -23.9352 2.00000
3 -23.6067 2.00000
4 -23.2438 2.00000
5 -14.1758 2.00000
6 -13.5439 2.00000
7 -12.7411 2.00000
8 -11.6849 2.00000
9 -10.5097 2.00000
10 -9.8652 2.00000
11 -9.3991 2.00000
12 -9.2662 2.00000
13 -8.8901 2.00000
14 -8.5221 2.00000
15 -8.4634 2.00000
16 -8.0598 2.00000
17 -7.7314 2.00000
18 -7.4404 2.00000
19 -7.0490 2.00000
20 -6.8658 2.00000
21 -6.7689 2.00000
22 -6.3179 2.00010
23 -6.1992 2.00216
24 -6.1370 2.00784
25 -5.8616 1.99324
26 -0.2291 0.00000
27 0.0962 0.00000
28 0.5217 0.00000
29 0.5980 0.00000
30 0.6755 0.00000
31 1.1903 0.00000
32 1.3464 0.00000
33 1.5063 0.00000
34 1.5284 0.00000
35 1.7469 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9358 2.00000
3 -23.6072 2.00000
4 -23.2443 2.00000
5 -14.1761 2.00000
6 -13.5443 2.00000
7 -12.7415 2.00000
8 -11.6855 2.00000
9 -10.5091 2.00000
10 -9.8653 2.00000
11 -9.4011 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.664 -16.742 -0.045 -0.022 0.004 0.056 0.028 -0.006
-16.742 20.542 0.057 0.028 -0.006 -0.072 -0.035 0.007
-0.045 0.057 -10.231 0.010 -0.036 12.636 -0.014 0.048
-0.022 0.028 0.010 -10.232 0.059 -0.014 12.636 -0.079
0.004 -0.006 -0.036 0.059 -10.328 0.048 -0.079 12.765
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0.028 -0.035 -0.014 12.636 -0.079 0.019 -15.524 0.107
-0.006 0.007 0.048 -0.079 12.765 -0.065 0.107 -15.698
total augmentation occupancy for first ion, spin component: 1
3.003 0.569 0.155 0.075 -0.015 0.063 0.030 -0.006
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0.155 0.145 2.263 -0.019 0.068 0.279 -0.014 0.049
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-0.006 -0.003 0.049 -0.082 0.413 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -54.24614 1058.44338 -132.73016 -68.86081 -35.29694 -593.64567
Hartree 708.26692 1452.09400 682.19305 -58.57679 -21.13687 -432.04644
E(xc) -204.04959 -202.92405 -204.11859 0.07245 -0.11209 -0.36054
Local -1240.14223 -3050.07551 -1145.46810 136.39620 54.24980 1013.52640
n-local 15.41477 13.12875 14.22462 -1.72047 0.20587 0.78117
augment 7.89636 6.12506 8.51392 -0.37118 0.21198 0.39791
Kinetic 756.73340 709.55812 764.96193 -3.52152 4.44520 10.60262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5934482 -6.1171948 -4.8902833 3.4178730 2.5669402 -0.7445524
in kB -4.1551639 -9.8008308 -7.8351010 5.4760387 4.1126934 -1.1929049
external PRESSURE = -7.2636986 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.181E+03 0.642E+02 0.336E+02 -.199E+03 -.732E+02 -.180E+01 0.183E+02 0.897E+01 -.741E-04 -.156E-02 -.635E-03
-.690E+02 -.435E+02 0.132E+03 0.691E+02 0.407E+02 -.145E+03 -.506E+00 0.268E+01 0.135E+02 -.240E-03 -.460E-03 -.107E-02
0.219E+02 0.463E+02 -.130E+03 -.932E+01 -.475E+02 0.139E+03 -.126E+02 0.177E+01 -.829E+01 0.210E-03 -.813E-04 0.157E-03
0.913E+02 -.125E+03 0.111E+02 -.114E+03 0.105E+03 -.274E+02 0.198E+02 0.141E+02 0.176E+02 0.334E-03 0.122E-02 0.793E-04
0.118E+03 0.133E+03 -.332E+00 -.120E+03 -.135E+03 0.886E-01 0.255E+01 0.156E+01 -.302E-01 0.123E-02 -.639E-03 -.769E-03
-.162E+03 0.587E+02 0.221E+02 0.165E+03 -.610E+02 -.209E+02 -.355E+01 0.263E+01 -.135E+01 -.139E-02 -.424E-03 -.757E-04
0.789E+02 -.432E+02 -.141E+03 -.812E+02 0.422E+02 0.146E+03 0.258E+01 0.225E+01 -.604E+01 -.132E-03 0.248E-03 0.401E-03
-.716E+01 -.128E+03 0.474E+02 0.995E+01 0.135E+03 -.476E+02 -.161E+01 -.687E+01 0.418E+00 0.106E-03 -.489E-03 -.117E-03
0.119E+02 0.421E+02 -.256E+02 -.120E+02 -.446E+02 0.273E+02 0.166E+00 0.258E+01 -.177E+01 -.501E-05 -.188E-03 0.495E-04
0.441E+02 0.124E+02 0.284E+02 -.465E+02 -.122E+02 -.303E+02 0.239E+01 -.199E+00 0.200E+01 -.440E-04 -.603E-04 -.234E-04
-.328E+02 0.273E+02 0.322E+02 0.342E+02 -.287E+02 -.342E+02 -.148E+01 0.174E+01 0.214E+01 0.161E-04 -.193E-03 -.166E-03
-.416E+02 0.303E+01 -.310E+02 0.432E+02 -.258E+01 0.334E+02 -.178E+01 -.306E+00 -.250E+01 0.877E-04 -.221E-04 0.163E-03
0.486E+02 0.975E+00 -.185E+02 -.516E+02 -.130E+01 0.188E+02 0.314E+01 0.447E+00 -.281E+00 -.162E-03 -.244E-04 0.868E-04
-.115E+02 -.110E+02 -.465E+02 0.130E+02 0.116E+02 0.492E+02 -.157E+01 -.446E+00 -.274E+01 0.461E-04 0.688E-04 0.128E-03
0.260E+02 -.266E+02 0.231E+02 -.290E+02 0.274E+02 -.236E+02 0.266E+01 -.146E+01 0.605E+00 -.115E-03 0.178E-03 -.187E-04
-.230E+02 -.267E+02 0.310E+02 0.250E+02 0.281E+02 -.333E+02 -.173E+01 -.136E+01 0.222E+01 0.129E-03 0.159E-03 -.186E-03
-.248E+02 -.282E+02 -.244E+02 0.257E+02 0.291E+02 0.269E+02 -.100E+01 -.914E+00 -.266E+01 -.446E-05 0.127E-03 0.170E-03
-.373E+02 -.996E+02 0.338E+01 0.449E+02 0.113E+03 -.447E+01 -.515E+01 -.941E+01 0.121E+01 0.126E-03 0.306E-03 0.237E-04
-----------------------------------------------------------------------------------------------
-.523E+00 -.272E+02 -.231E+02 0.213E-13 0.284E-13 -.104E-12 0.531E+00 0.272E+02 0.231E+02 0.121E-03 -.184E-02 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68470 2.38602 4.74620 0.012791 0.080807 0.010482
5.55628 4.74945 3.71069 -0.443565 -0.056226 0.135062
3.32229 3.75397 6.60090 -0.058192 0.600814 0.257205
2.87682 6.44890 6.10224 -2.830967 -5.611296 1.286736
3.28822 2.45838 5.61284 0.054019 -0.291781 -0.274791
6.01316 3.27209 4.32997 -0.265840 0.322650 -0.136334
2.70270 5.15214 7.21992 0.292560 1.241070 -1.324612
5.18744 6.38193 3.78251 1.175780 -0.046404 0.167112
3.20572 1.22636 6.45261 -0.001919 0.064626 -0.069645
2.13767 2.55537 4.66171 0.069152 -0.007100 0.081027
6.72720 2.45906 3.29159 -0.128953 0.303974 0.061160
6.87840 3.43949 5.54684 -0.132584 0.139537 -0.183391
1.23485 4.94577 7.36247 0.079342 0.125730 0.058353
3.42652 5.37927 8.49937 -0.050935 0.150165 -0.038486
3.86446 7.01795 3.50326 -0.308686 -0.722136 0.090169
6.01795 7.01761 2.72994 0.244361 -0.000084 -0.089898
5.65800 6.85468 5.13265 -0.148286 0.016388 -0.149711
3.31848 7.22674 6.02486 2.441922 3.689267 0.119559
-----------------------------------------------------------------------------------
total drift: 0.008869 -0.001147 0.004870
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7769849740 eV
energy without entropy= -89.7920612583 energy(sigma->0) = -89.78201040
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.968 0.005 4.211
2 1.230 2.956 0.004 4.190
3 1.234 2.981 0.004 4.219
4 1.230 2.991 0.009 4.231
5 0.671 0.958 0.310 1.939
6 0.667 0.932 0.291 1.890
7 0.666 0.915 0.272 1.853
8 0.681 0.959 0.194 1.835
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.149 0.001 0.000 0.150
16 0.153 0.001 0.000 0.153
17 0.150 0.001 0.000 0.150
18 0.176 0.008 0.001 0.185
--------------------------------------------------
tot 9.15 15.67 1.09 25.92
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.391
User time (sec): 150.671
System time (sec): 0.720
Elapsed time (sec): 151.656
Maximum memory used (kb): 886712.
Average memory used (kb): N/A
Minor page faults: 161678
Major page faults: 0
Voluntary context switches: 2900