./iterations/neb0_image09_iter248_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 2024.09.30 08:04:58
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.406- 8 1.64 6 1.64
3 0.323 0.350 0.675- 5 1.64 7 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 15 0.75
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)
0.472415170 0.214569900 0.494292220
0.570329680 0.450884040 0.405716460
0.322713580 0.349840660 0.675210870
0.375271820 0.579940770 0.542429470
0.333356740 0.214946280 0.581673810
0.606606300 0.295616530 0.445651050
0.300539920 0.512968170 0.672321580
0.511732480 0.596894830 0.452513750
0.334203780 0.097332640 0.672118740
0.219021730 0.210537830 0.486325470
0.658901600 0.228433130 0.324279130
0.705992270 0.295487970 0.556609150
0.155720690 0.543906760 0.659469280
0.358556120 0.567206780 0.798116600
0.315314170 0.915620090 0.433618700
0.475267730 0.672779010 0.330201660
0.614870790 0.667032850 0.534114080
0.279271580 0.858519700 0.466395610
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)
0.47241517 0.21456990 0.49429222
0.57032968 0.45088404 0.40571646
0.32271358 0.34984066 0.67521087
0.37527182 0.57994077 0.54242947
0.33335674 0.21494628 0.58167381
0.60660630 0.29561653 0.44565105
0.30053992 0.51296817 0.67232158
0.51173248 0.59689483 0.45251375
0.33420378 0.09733264 0.67211874
0.21902173 0.21053783 0.48632547
0.65890160 0.22843313 0.32427913
0.70599227 0.29548797 0.55660915
0.15572069 0.54390676 0.65946928
0.35855612 0.56720678 0.79811660
0.31531417 0.91562009 0.43361870
0.47526773 0.67277901 0.33020166
0.61487079 0.66703285 0.53411408
0.27927158 0.85851970 0.46639561
position of ions in cartesian coordinates (Angst):
4.72415170 2.14569900 4.94292220
5.70329680 4.50884040 4.05716460
3.22713580 3.49840660 6.75210870
3.75271820 5.79940770 5.42429470
3.33356740 2.14946280 5.81673810
6.06606300 2.95616530 4.45651050
3.00539920 5.12968170 6.72321580
5.11732480 5.96894830 4.52513750
3.34203780 0.97332640 6.72118740
2.19021730 2.10537830 4.86325470
6.58901600 2.28433130 3.24279130
7.05992270 2.95487970 5.56609150
1.55720690 5.43906760 6.59469280
3.58556120 5.67206780 7.98116600
3.15314170 9.15620090 4.33618700
4.75267730 6.72779010 3.30201660
6.14870790 6.67032850 5.34114080
2.79271580 8.58519700 4.66395610
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4066 (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) : 0.3742356E+03 (-0.1428248E+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 = 1068.32193320
-Hartree energ DENC = -2859.45161343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06147378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035915
eigenvalues EBANDS = -267.44137620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23559450 eV
energy without entropy = 374.21523535 energy(sigma->0) = 374.22880812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709230E+03 (-0.3582918E+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 = 1068.32193320
-Hartree energ DENC = -2859.45161343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06147378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145827
eigenvalues EBANDS = -638.34551280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31255702 eV
energy without entropy = 3.31109875 energy(sigma->0) = 3.31207093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000744E+03 (-0.9974580E+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 = 1068.32193320
-Hartree energ DENC = -2859.45161343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06147378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01429586
eigenvalues EBANDS = -738.43270956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76180215 eV
energy without entropy = -96.77609801 energy(sigma->0) = -96.76656743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4523371E+01 (-0.4512835E+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 = 1068.32193320
-Hartree energ DENC = -2859.45161343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06147378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762941
eigenvalues EBANDS = -742.95941403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28517307 eV
energy without entropy = -101.30280248 energy(sigma->0) = -101.29104954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8855611E-01 (-0.8851818E-01)
number of electron 49.9999912 magnetization
augmentation part 2.7029778 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27766E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -2859.45161343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06147378
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01728605
eigenvalues EBANDS = -743.04762678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37372918 eV
energy without entropy = -101.39101523 energy(sigma->0) = -101.37949120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8689483E+01 (-0.3099107E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1339286 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11912E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -2961.56842073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91137776
PAW double counting = 3159.94539000 -3098.34246049
entropy T*S EENTRO = 0.01768314
eigenvalues EBANDS = -637.60490074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68424664 eV
energy without entropy = -92.70192979 energy(sigma->0) = -92.69014102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8722641E+00 (-0.1719154E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0481420 magnetization
Broyden mixing:
rms(total) = 0.47961E+00 rms(broyden)= 0.47955E+00
rms(prec ) = 0.58318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1132 1.4416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -2987.99551903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10023211
PAW double counting = 4881.05581737 -4819.57958559
entropy T*S EENTRO = 0.01547045
eigenvalues EBANDS = -612.36548225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81198254 eV
energy without entropy = -91.82745299 energy(sigma->0) = -91.81713936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762756E+00 (-0.5431090E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0666719 magnetization
Broyden mixing:
rms(total) = 0.16244E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.22114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1946 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3003.61751112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40888137
PAW double counting = 5654.92128195 -5593.45853059
entropy T*S EENTRO = 0.01409360
eigenvalues EBANDS = -597.66100650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43570690 eV
energy without entropy = -91.44980050 energy(sigma->0) = -91.44040477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8069766E-01 (-0.1324939E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0691130 magnetization
Broyden mixing:
rms(total) = 0.42241E-01 rms(broyden)= 0.42220E-01
rms(prec ) = 0.84889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4279 1.0979 1.0979 1.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3019.28807981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41147906
PAW double counting = 5956.53299539 -5895.12292663
entropy T*S EENTRO = 0.01407173
eigenvalues EBANDS = -582.85963337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35500924 eV
energy without entropy = -91.36908097 energy(sigma->0) = -91.35969982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8054060E-02 (-0.4423589E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0583922 magnetization
Broyden mixing:
rms(total) = 0.30084E-01 rms(broyden)= 0.30072E-01
rms(prec ) = 0.52914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6420
2.4740 2.4740 0.9454 1.1583 1.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3029.06334625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79627966
PAW double counting = 5969.15143341 -5907.75684926
entropy T*S EENTRO = 0.01444287
eigenvalues EBANDS = -573.44600001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34695518 eV
energy without entropy = -91.36139804 energy(sigma->0) = -91.35176947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4355592E-02 (-0.1202297E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0653205 magnetization
Broyden mixing:
rms(total) = 0.13237E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.29151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
2.7992 1.9361 1.9361 0.9481 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3030.31558074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71029834
PAW double counting = 5892.68399222 -5831.24382191
entropy T*S EENTRO = 0.01438720
eigenvalues EBANDS = -572.15767028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35131077 eV
energy without entropy = -91.36569797 energy(sigma->0) = -91.35610650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3236915E-02 (-0.2847658E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0659248 magnetization
Broyden mixing:
rms(total) = 0.10846E-01 rms(broyden)= 0.10845E-01
rms(prec ) = 0.19011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
3.5249 2.5256 2.0316 1.1487 1.1487 0.9828 0.9828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3033.30978893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80731897
PAW double counting = 5907.73319531 -5846.28932565
entropy T*S EENTRO = 0.01435760
eigenvalues EBANDS = -569.26738939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35454769 eV
energy without entropy = -91.36890528 energy(sigma->0) = -91.35933355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3479755E-02 (-0.1313444E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0637855 magnetization
Broyden mixing:
rms(total) = 0.41908E-02 rms(broyden)= 0.41882E-02
rms(prec ) = 0.87592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8466
4.3186 2.5436 2.1571 1.4199 0.9465 1.0546 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3034.87405248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82125025
PAW double counting = 5907.24829815 -5845.80512134
entropy T*S EENTRO = 0.01441186
eigenvalues EBANDS = -567.71989827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35802744 eV
energy without entropy = -91.37243930 energy(sigma->0) = -91.36283139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3304684E-02 (-0.6736173E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0631319 magnetization
Broyden mixing:
rms(total) = 0.36015E-02 rms(broyden)= 0.35990E-02
rms(prec ) = 0.57676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8945
5.3959 2.6641 2.2584 1.4587 0.9266 1.1081 1.1081 1.0655 1.0655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.51316327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82754238
PAW double counting = 5912.99181924 -5851.55013357
entropy T*S EENTRO = 0.01445026
eigenvalues EBANDS = -567.08893157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36133213 eV
energy without entropy = -91.37578239 energy(sigma->0) = -91.36614888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1263902E-02 (-0.1281243E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0628249 magnetization
Broyden mixing:
rms(total) = 0.31972E-02 rms(broyden)= 0.31969E-02
rms(prec ) = 0.46470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
6.2539 2.8374 2.3588 1.9530 1.1864 1.1864 0.9518 0.9518 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.66161564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83024715
PAW double counting = 5913.79535259 -5852.35460669
entropy T*S EENTRO = 0.01443288
eigenvalues EBANDS = -566.94349071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36259603 eV
energy without entropy = -91.37702891 energy(sigma->0) = -91.36740699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1482593E-02 (-0.3337781E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0639677 magnetization
Broyden mixing:
rms(total) = 0.17751E-02 rms(broyden)= 0.17727E-02
rms(prec ) = 0.25297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0342
6.9034 3.2658 2.5627 1.9998 1.1575 1.1575 1.2836 0.9459 0.9459 1.0769
1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.54192821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81735365
PAW double counting = 5908.22957792 -5846.78630795
entropy T*S EENTRO = 0.01441002
eigenvalues EBANDS = -567.05426845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36407862 eV
energy without entropy = -91.37848864 energy(sigma->0) = -91.36888196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3886638E-03 (-0.6427229E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0639361 magnetization
Broyden mixing:
rms(total) = 0.11608E-02 rms(broyden)= 0.11604E-02
rms(prec ) = 0.15275E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
7.0503 3.5974 2.6676 2.2732 1.7090 1.0848 1.0848 1.1134 1.1134 0.9093
0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.56110853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81793384
PAW double counting = 5909.09840855 -5847.65570115
entropy T*S EENTRO = 0.01442614
eigenvalues EBANDS = -567.03551053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36446728 eV
energy without entropy = -91.37889343 energy(sigma->0) = -91.36927600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2405932E-03 (-0.3811087E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0638226 magnetization
Broyden mixing:
rms(total) = 0.88966E-03 rms(broyden)= 0.88938E-03
rms(prec ) = 0.10923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0639
7.3274 4.2585 2.6723 2.4589 1.8197 0.9723 0.9723 1.1684 1.1684 1.0988
1.0988 0.9294 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.52890328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81656571
PAW double counting = 5908.60643169 -5847.16365392
entropy T*S EENTRO = 0.01442842
eigenvalues EBANDS = -567.06666089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36470788 eV
energy without entropy = -91.37913630 energy(sigma->0) = -91.36951735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5441807E-04 (-0.8256472E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0636423 magnetization
Broyden mixing:
rms(total) = 0.37314E-03 rms(broyden)= 0.37292E-03
rms(prec ) = 0.50213E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.5946 4.4225 2.7548 2.3987 1.8833 1.0440 1.0440 1.1972 1.1972 1.1413
1.1413 0.9713 0.9713 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.53903331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81745833
PAW double counting = 5909.58947324 -5848.14707555
entropy T*S EENTRO = 0.01442730
eigenvalues EBANDS = -567.05709671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36476230 eV
energy without entropy = -91.37918959 energy(sigma->0) = -91.36957139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2823751E-04 (-0.6564690E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0636506 magnetization
Broyden mixing:
rms(total) = 0.19081E-03 rms(broyden)= 0.19039E-03
rms(prec ) = 0.26329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.7910 4.5674 2.6307 2.6307 1.8964 1.4651 1.0190 1.0190 1.1749 1.1749
1.1474 1.1474 0.9028 0.9117 0.9117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.53701765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81752464
PAW double counting = 5909.64151140 -5848.19909014
entropy T*S EENTRO = 0.01442308
eigenvalues EBANDS = -567.05922627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36479053 eV
energy without entropy = -91.37921361 energy(sigma->0) = -91.36959823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1262942E-04 (-0.2012898E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0636438 magnetization
Broyden mixing:
rms(total) = 0.22722E-03 rms(broyden)= 0.22720E-03
rms(prec ) = 0.28964E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
7.9238 4.7036 2.7530 2.6690 1.9386 1.9386 1.0770 1.0770 1.1452 1.1452
1.1062 1.1062 0.9319 0.9319 0.9951 0.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.53634102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81749774
PAW double counting = 5909.70900877 -5848.26664156
entropy T*S EENTRO = 0.01442338
eigenvalues EBANDS = -567.05983488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36480316 eV
energy without entropy = -91.37922654 energy(sigma->0) = -91.36961096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5015270E-05 (-0.6930043E-07)
number of electron 49.9999925 magnetization
augmentation part 2.0636438 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.32193320
-Hartree energ DENC = -3035.53593120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81745780
PAW double counting = 5909.75023959 -5848.30786717
entropy T*S EENTRO = 0.01442440
eigenvalues EBANDS = -567.06021600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36480818 eV
energy without entropy = -91.37923258 energy(sigma->0) = -91.36961631
--------------------------------------------------------------------------------------------------------
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 -79.6992 2 -79.7237 3 -79.7325 4 -79.7577 5 -93.1353
6 -93.1441 7 -93.1714 8 -93.1497 9 -39.6696 10 -39.6489
11 -39.6982 12 -39.6512 13 -39.7037 14 -39.7025 15 -40.4183
16 -39.6739 17 -39.6563 18 -40.4209
E-fermi : -5.7140 XC(G=0): -2.6021 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3306 2.00000
2 -23.8079 2.00000
3 -23.8031 2.00000
4 -23.2568 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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.765 20.571 0.049 0.024 -0.003 -0.062 -0.030 0.003
-0.039 0.049 -10.248 0.012 -0.037 12.658 -0.016 0.049
-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.794
0.049 -0.062 12.658 -0.016 0.049 -15.556 0.022 -0.066
0.024 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
-0.003 0.003 0.049 -0.086 12.794 -0.066 0.116 -15.738
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.136 0.064 -0.008 0.055 0.026 -0.003
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0.136 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
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-0.003 -0.001 0.050 -0.087 0.416 0.014 -0.025 0.078
------------------------ 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 128.21235 1236.07309 -295.96561 -37.80433 -36.48500 -732.87402
Hartree 825.17641 1682.56719 527.79087 -33.32787 -23.45426 -473.11794
E(xc) -204.57885 -203.97029 -204.85411 0.05669 -0.08407 -0.65896
Local -1532.06929 -3475.59247 -821.95826 73.45044 56.71732 1180.42289
n-local 14.87968 13.92786 15.38384 -0.46727 0.29472 0.95619
augment 7.63355 6.97579 7.97450 0.00961 0.04874 0.79446
Kinetic 750.34515 729.67463 761.12766 -1.88625 3.00723 24.22704
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8679467 -2.8111356 -2.9680489 0.0310123 0.0446795 -0.2503448
in kB -4.5949592 -4.5039378 -4.7553407 0.0496872 0.0715845 -0.4010967
external PRESSURE = -4.6180792 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.183E+03 0.577E+02 0.355E+02 -.199E+03 -.654E+02 -.879E+00 0.159E+02 0.767E+01 0.326E-04 0.119E-03 0.159E-03
-.129E+03 -.445E+02 0.159E+03 0.133E+03 0.461E+02 -.176E+03 -.429E+01 -.163E+01 0.174E+02 0.109E-03 0.193E-03 -.390E-03
0.836E+02 0.566E+02 -.187E+03 -.813E+02 -.621E+02 0.206E+03 -.235E+01 0.558E+01 -.190E+02 -.552E-04 -.239E-04 0.545E-03
0.888E+02 -.158E+03 0.170E+02 -.101E+03 0.168E+03 -.251E+02 0.122E+02 -.991E+01 0.814E+01 -.952E-05 0.210E-03 0.524E-04
0.114E+03 0.139E+03 -.183E+02 -.116E+03 -.141E+03 0.182E+02 0.257E+01 0.237E+01 0.117E+00 -.463E-03 0.205E-03 0.552E-03
-.166E+03 0.806E+02 0.413E+02 0.169E+03 -.820E+02 -.412E+02 -.330E+01 0.136E+01 -.704E-01 0.346E-03 0.578E-03 -.253E-03
0.106E+03 -.909E+02 -.132E+03 -.107E+03 0.927E+02 0.134E+03 0.168E+01 -.181E+01 -.217E+01 0.140E-03 -.153E-03 -.780E-05
-.764E+02 -.154E+03 0.605E+02 0.780E+02 0.157E+03 -.611E+02 -.155E+01 -.299E+01 0.584E+00 -.671E-04 -.233E-03 -.146E-04
0.927E+01 0.408E+02 -.312E+02 -.924E+01 -.434E+02 0.332E+02 -.196E-01 0.256E+01 -.196E+01 -.467E-04 -.447E-04 0.600E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.106E+00 0.203E+01 -.564E-04 -.121E-05 0.248E-04
-.289E+02 0.256E+02 0.400E+02 0.300E+02 -.271E+02 -.427E+02 -.113E+01 0.146E+01 0.265E+01 0.439E-04 0.376E-06 -.716E-04
-.453E+02 0.927E+01 -.282E+02 0.474E+02 -.927E+01 0.305E+02 -.211E+01 0.114E-01 -.235E+01 0.522E-04 0.370E-04 0.342E-04
0.506E+02 -.168E+02 -.901E+01 -.537E+02 0.175E+02 0.874E+01 0.311E+01 -.668E+00 0.282E+00 -.755E-05 -.540E-05 0.447E-04
-.650E+01 -.235E+02 -.488E+02 0.774E+01 0.246E+02 0.515E+02 -.124E+01 -.116E+01 -.270E+01 0.107E-04 0.177E-04 0.359E-04
-.941E-01 -.131E+02 0.182E+02 0.253E+01 0.169E+02 -.204E+02 -.242E+01 -.383E+01 0.222E+01 0.233E-04 -.331E-04 0.271E-04
0.292E+01 -.318E+02 0.431E+02 -.369E+01 0.335E+02 -.457E+02 0.801E+00 -.165E+01 0.265E+01 0.136E-04 0.204E-04 -.274E-04
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.200E+02 -.218E+01 -.149E+01 -.172E+01 -.291E-04 0.237E-05 0.514E-05
0.222E+02 0.814E+01 -.208E+01 -.246E+02 -.120E+02 0.429E+01 0.243E+01 0.386E+01 -.220E+01 0.504E-04 0.492E-05 0.240E-04
-----------------------------------------------------------------------------------------------
-.380E+01 -.808E+01 -.115E+02 -.124E-12 -.142E-13 0.266E-13 0.378E+01 0.806E+01 0.116E+02 0.871E-04 0.894E-03 0.799E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72415 2.14570 4.94292 -0.008178 -0.019498 0.000342
5.70330 4.50884 4.05716 0.011283 -0.036478 -0.005016
3.22714 3.49841 6.75211 -0.009039 0.075627 0.006512
3.75272 5.79941 5.42429 -0.014019 -0.004553 -0.011196
3.33357 2.14946 5.81674 -0.004173 -0.039754 -0.007657
6.06606 2.95617 4.45651 -0.027467 0.008560 0.004091
3.00540 5.12968 6.72322 -0.020777 -0.042784 0.035261
5.11732 5.96895 4.52514 0.024212 0.057796 -0.019738
3.34204 0.97333 6.72119 0.007876 0.005922 0.021662
2.19022 2.10538 4.86325 -0.009264 0.007184 0.000415
6.58902 2.28433 3.24279 0.006410 -0.006860 -0.023489
7.05992 2.95488 5.56609 0.019394 0.010327 0.008794
1.55721 5.43907 6.59469 -0.011955 -0.007845 0.011999
3.58556 5.67207 7.98117 -0.001529 0.000032 -0.008536
3.15314 9.15620 4.33619 0.007428 0.021322 -0.024489
4.75268 6.72779 3.30202 0.030678 -0.018028 0.014377
6.14871 6.67033 5.34114 0.009147 0.000437 -0.011861
2.79272 8.58520 4.66396 -0.010027 -0.011407 0.008530
-----------------------------------------------------------------------------------
total drift: -0.018479 -0.015582 0.019222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3648081777 eV
energy without entropy= -91.3792325820 energy(sigma->0) = -91.36961631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.217
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.307 1.935
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.307 1.936
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
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): 158.607
User time (sec): 157.787
System time (sec): 0.820
Elapsed time (sec): 158.781
Maximum memory used (kb): 889812.
Average memory used (kb): N/A
Minor page faults: 132512
Major page faults: 0
Voluntary context switches: 3702