./iterations/neb0_image03_iter110_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 01:36:35
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 0.466 0.238 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.64 8 1.64
3 0.324 0.364 0.678- 7 1.64 5 1.64
4 0.320 0.611 0.589- 18 0.97 7 1.65
5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.338 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.537 0.646 0.381- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.330 0.111 0.656- 5 1.49
10 0.212 0.239 0.483- 5 1.49
11 0.652 0.271 0.319- 6 1.49
12 0.684 0.358 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.556 0.841- 7 1.49
15 0.404 0.707 0.356- 8 1.48
16 0.626 0.683 0.268- 8 1.49
17 0.593 0.699 0.508- 8 1.49
18 0.296 0.705 0.589- 4 0.97
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)
0.466474940 0.237918600 0.485546500
0.526284190 0.481978680 0.385107030
0.324043130 0.363629300 0.677546530
0.319555650 0.610672910 0.589264060
0.328858950 0.235711610 0.574770340
0.586786610 0.337934990 0.434435460
0.269941140 0.514235600 0.713514510
0.536768460 0.646027400 0.380591320
0.330116910 0.111229490 0.656226070
0.211629240 0.239167270 0.482759690
0.651596960 0.271110410 0.318549580
0.683560010 0.357976410 0.546880080
0.121294890 0.515055260 0.723031890
0.333310500 0.555760650 0.841390490
0.404363700 0.707259610 0.356171140
0.626422790 0.683302440 0.267760030
0.593310060 0.698579060 0.508120460
0.295767990 0.704968280 0.589392800
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)
0.46647494 0.23791860 0.48554650
0.52628419 0.48197868 0.38510703
0.32404313 0.36362930 0.67754653
0.31955565 0.61067291 0.58926406
0.32885895 0.23571161 0.57477034
0.58678661 0.33793499 0.43443546
0.26994114 0.51423560 0.71351451
0.53676846 0.64602740 0.38059132
0.33011691 0.11122949 0.65622607
0.21162924 0.23916727 0.48275969
0.65159696 0.27111041 0.31854958
0.68356001 0.35797641 0.54688008
0.12129489 0.51505526 0.72303189
0.33331050 0.55576065 0.84139049
0.40436370 0.70725961 0.35617114
0.62642279 0.68330244 0.26776003
0.59331006 0.69857906 0.50812046
0.29576799 0.70496828 0.58939280
position of ions in cartesian coordinates (Angst):
4.66474940 2.37918600 4.85546500
5.26284190 4.81978680 3.85107030
3.24043130 3.63629300 6.77546530
3.19555650 6.10672910 5.89264060
3.28858950 2.35711610 5.74770340
5.86786610 3.37934990 4.34435460
2.69941140 5.14235600 7.13514510
5.36768460 6.46027400 3.80591320
3.30116910 1.11229490 6.56226070
2.11629240 2.39167270 4.82759690
6.51596960 2.71110410 3.18549580
6.83560010 3.57976410 5.46880080
1.21294890 5.15055260 7.23031890
3.33310500 5.55760650 8.41390490
4.04363700 7.07259610 3.56171140
6.26422790 6.83302440 2.67760030
5.93310060 6.98579060 5.08120460
2.95767990 7.04968280 5.89392800
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1339
Maximum index for augmentation-charges 4067 (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 : 632
total energy-change (2. order) : 0.3670947E+03 (-0.1432184E+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 = 961.19504048
-Hartree energ DENC = -2754.78939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97279074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00051409
eigenvalues EBANDS = -272.00800734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.09472871 eV
energy without entropy = 367.09524279 energy(sigma->0) = 367.09490007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3636953E+03 (-0.3503249E+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 = 961.19504048
-Hartree energ DENC = -2754.78939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97279074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147487
eigenvalues EBANDS = -635.70530918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39941582 eV
energy without entropy = 3.39794095 energy(sigma->0) = 3.39892420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9909069E+02 (-0.9877599E+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 = 961.19504048
-Hartree energ DENC = -2754.78939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97279074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02390781
eigenvalues EBANDS = -734.81843130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69127336 eV
energy without entropy = -95.71518117 energy(sigma->0) = -95.69924263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4500716E+01 (-0.4491299E+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 = 961.19504048
-Hartree energ DENC = -2754.78939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97279074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02851562
eigenvalues EBANDS = -739.32375546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19198972 eV
energy without entropy = -100.22050533 energy(sigma->0) = -100.20149492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8888002E-01 (-0.8884305E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6719387 magnetization
Broyden mixing:
rms(total) = 0.22259E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2754.78939909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97279074
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02815030
eigenvalues EBANDS = -739.41227017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28086973 eV
energy without entropy = -100.30902004 energy(sigma->0) = -100.29025317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8599842E+01 (-0.3065718E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1126841 magnetization
Broyden mixing:
rms(total) = 0.11644E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
1.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2858.01875921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68064835
PAW double counting = 3110.34065105 -3048.75757180
entropy T*S EENTRO = 0.02600686
eigenvalues EBANDS = -632.78219448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68102756 eV
energy without entropy = -91.70703442 energy(sigma->0) = -91.68969651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8498654E+00 (-0.1828841E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0254752 magnetization
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48311E+00
rms(prec ) = 0.59297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2712
1.1398 1.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2885.11937231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79959308
PAW double counting = 4742.28219070 -4680.82041585
entropy T*S EENTRO = 0.02605549
eigenvalues EBANDS = -606.82940492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83116213 eV
energy without entropy = -90.85721762 energy(sigma->0) = -90.83984730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4041663E+00 (-0.5724596E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0487178 magnetization
Broyden mixing:
rms(total) = 0.16632E+00 rms(broyden)= 0.16630E+00
rms(prec ) = 0.23274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4591
2.1804 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2900.68739077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05449741
PAW double counting = 5466.08290781 -5404.62688388
entropy T*S EENTRO = 0.02589864
eigenvalues EBANDS = -592.10621673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42699584 eV
energy without entropy = -90.45289448 energy(sigma->0) = -90.43562872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9465382E-01 (-0.1314229E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0525987 magnetization
Broyden mixing:
rms(total) = 0.45880E-01 rms(broyden)= 0.45853E-01
rms(prec ) = 0.93994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4124
2.2980 1.1619 1.1619 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2916.56578711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05100788
PAW double counting = 5765.36572666 -5703.96395908
entropy T*S EENTRO = 0.02479003
eigenvalues EBANDS = -577.07431208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33234202 eV
energy without entropy = -90.35713205 energy(sigma->0) = -90.34060536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8504093E-02 (-0.3810729E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0440902 magnetization
Broyden mixing:
rms(total) = 0.33476E-01 rms(broyden)= 0.33460E-01
rms(prec ) = 0.65012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
2.1417 1.8896 1.0936 1.0936 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2923.46682999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34723988
PAW double counting = 5797.06576491 -5735.67732460
entropy T*S EENTRO = 0.02517862
eigenvalues EBANDS = -570.44805844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32383793 eV
energy without entropy = -90.34901655 energy(sigma->0) = -90.33223080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2651300E-02 (-0.7336203E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0456136 magnetization
Broyden mixing:
rms(total) = 0.14518E-01 rms(broyden)= 0.14505E-01
rms(prec ) = 0.39973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.5607 2.3715 0.9122 0.9122 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2926.49866864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38518535
PAW double counting = 5761.38480970 -5699.96751307
entropy T*S EENTRO = 0.02596993
eigenvalues EBANDS = -567.48646417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32648923 eV
energy without entropy = -90.35245915 energy(sigma->0) = -90.33514587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1945038E-02 (-0.3193022E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0456184 magnetization
Broyden mixing:
rms(total) = 0.11155E-01 rms(broyden)= 0.11153E-01
rms(prec ) = 0.25391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5561
2.8601 2.6373 1.1771 1.1771 1.0541 0.9934 0.9934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2929.87461967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48109640
PAW double counting = 5755.18177022 -5693.75293564
entropy T*S EENTRO = 0.02576448
eigenvalues EBANDS = -564.21970175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32843427 eV
energy without entropy = -90.35419875 energy(sigma->0) = -90.33702243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4787300E-02 (-0.2993716E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0464306 magnetization
Broyden mixing:
rms(total) = 0.83753E-02 rms(broyden)= 0.83689E-02
rms(prec ) = 0.15091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6733
3.5102 2.4753 2.3477 1.1240 1.1240 0.9302 0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2931.77315236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49027554
PAW double counting = 5738.35887595 -5676.91800807
entropy T*S EENTRO = 0.02558013
eigenvalues EBANDS = -562.34698444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33322156 eV
energy without entropy = -90.35880170 energy(sigma->0) = -90.34174828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4261485E-02 (-0.1025830E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0444659 magnetization
Broyden mixing:
rms(total) = 0.43331E-02 rms(broyden)= 0.43308E-02
rms(prec ) = 0.77768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
4.6978 2.5937 2.3055 1.1809 1.0992 1.0992 0.9257 0.9696 0.9696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.08087436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52496571
PAW double counting = 5747.33034415 -5685.89299206
entropy T*S EENTRO = 0.02566530
eigenvalues EBANDS = -561.07478346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33748305 eV
energy without entropy = -90.36314835 energy(sigma->0) = -90.34603815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1886996E-02 (-0.3286621E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0449576 magnetization
Broyden mixing:
rms(total) = 0.24594E-02 rms(broyden)= 0.24575E-02
rms(prec ) = 0.48272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7864
5.3262 2.6606 2.3276 1.2236 1.2236 0.9378 1.0969 1.0969 0.9855 0.9855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.21060205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51397444
PAW double counting = 5741.09128475 -5679.65164229
entropy T*S EENTRO = 0.02569802
eigenvalues EBANDS = -560.93827460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33937005 eV
energy without entropy = -90.36506806 energy(sigma->0) = -90.34793605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1661736E-02 (-0.1427363E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0453625 magnetization
Broyden mixing:
rms(total) = 0.11579E-02 rms(broyden)= 0.11573E-02
rms(prec ) = 0.25750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
6.1435 2.9938 2.5344 2.0632 0.9830 0.9830 1.1206 1.1206 1.1091 1.1091
0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.21490181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50594228
PAW double counting = 5740.32581070 -5678.88592534
entropy T*S EENTRO = 0.02567384
eigenvalues EBANDS = -560.92782314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34103178 eV
energy without entropy = -90.36670562 energy(sigma->0) = -90.34958973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1007078E-02 (-0.1015842E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0452998 magnetization
Broyden mixing:
rms(total) = 0.75140E-03 rms(broyden)= 0.75123E-03
rms(prec ) = 0.12214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0024
6.9596 3.5081 2.4321 2.4321 1.3051 1.3051 0.9862 0.9862 1.1221 1.1221
0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.26529000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50403161
PAW double counting = 5741.76403013 -5680.32467928
entropy T*S EENTRO = 0.02569043
eigenvalues EBANDS = -560.87601343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34203886 eV
energy without entropy = -90.36772929 energy(sigma->0) = -90.35060234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2613006E-03 (-0.2556898E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0452802 magnetization
Broyden mixing:
rms(total) = 0.45140E-03 rms(broyden)= 0.45121E-03
rms(prec ) = 0.68171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0096
7.2576 3.8446 2.4515 2.3833 1.6331 1.2657 1.2657 0.9868 0.9868 1.1011
1.1011 0.9240 0.9240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.23690264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50204702
PAW double counting = 5741.73500567 -5680.29526779
entropy T*S EENTRO = 0.02569197
eigenvalues EBANDS = -560.90306609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34230016 eV
energy without entropy = -90.36799213 energy(sigma->0) = -90.35086415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.9945435E-04 (-0.6864168E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0452467 magnetization
Broyden mixing:
rms(total) = 0.20745E-03 rms(broyden)= 0.20731E-03
rms(prec ) = 0.35158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0598
7.6039 4.2520 2.5215 2.3712 2.1662 1.3461 1.3461 0.9856 0.9856 1.1251
1.1251 1.0331 1.0331 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.23547079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50277454
PAW double counting = 5742.40048683 -5680.96077470
entropy T*S EENTRO = 0.02568334
eigenvalues EBANDS = -560.90529051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34239962 eV
energy without entropy = -90.36808296 energy(sigma->0) = -90.35096073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5715704E-04 (-0.7551067E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0452123 magnetization
Broyden mixing:
rms(total) = 0.17820E-03 rms(broyden)= 0.17810E-03
rms(prec ) = 0.23887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0758
7.7343 4.7887 2.8283 2.5334 1.9041 1.6276 1.3243 1.3243 0.9860 0.9860
1.0979 1.0979 0.9866 0.9866 0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.23675518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50319748
PAW double counting = 5742.34768006 -5680.90801793
entropy T*S EENTRO = 0.02568342
eigenvalues EBANDS = -560.90443630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34245677 eV
energy without entropy = -90.36814019 energy(sigma->0) = -90.35101791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1379547E-04 (-0.1891022E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0452199 magnetization
Broyden mixing:
rms(total) = 0.65552E-04 rms(broyden)= 0.65490E-04
rms(prec ) = 0.10625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0808
7.8025 4.8650 2.8368 2.6687 2.2102 1.4880 1.4880 1.4187 1.4187 0.9866
0.9866 1.1140 1.1140 1.0163 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.23444306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50299718
PAW double counting = 5742.04881679 -5680.60910817
entropy T*S EENTRO = 0.02568647
eigenvalues EBANDS = -560.90661145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34247057 eV
energy without entropy = -90.36815704 energy(sigma->0) = -90.35103272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.5715354E-05 (-0.1249281E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0452199 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 961.19504048
-Hartree energ DENC = -2933.23455309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50295575
PAW double counting = 5741.94596835 -5680.50629778
entropy T*S EENTRO = 0.02568742
eigenvalues EBANDS = -560.90642862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34247628 eV
energy without entropy = -90.36816370 energy(sigma->0) = -90.35103876
--------------------------------------------------------------------------------------------------------
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 -79.6559 2 -79.5568 3 -79.6825 4 -79.6795 5 -93.1328
6 -93.0550 7 -92.9881 8 -92.5420 9 -39.7110 10 -39.6818
11 -39.5734 12 -39.5842 13 -39.5156 14 -39.5184 15 -39.5674
16 -39.4272 17 -39.5179 18 -44.0446
E-fermi : -5.7077 XC(G=0): -2.6435 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2802 2.00000
2 -23.9790 2.00000
3 -23.6206 2.00000
4 -23.3067 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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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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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
13.673 -16.753 -0.046 -0.019 0.009 0.058 0.023 -0.012
-16.753 20.557 0.059 0.024 -0.012 -0.074 -0.030 0.015
-0.046 0.059 -10.250 0.018 -0.042 12.661 -0.024 0.056
-0.019 0.024 0.018 -10.249 0.063 -0.024 12.660 -0.084
0.009 -0.012 -0.042 0.063 -10.329 0.056 -0.084 12.766
0.058 -0.074 12.661 -0.024 0.056 -15.559 0.032 -0.075
0.023 -0.030 -0.024 12.660 -0.084 0.032 -15.557 0.113
-0.012 0.015 0.056 -0.084 12.766 -0.075 0.113 -15.700
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.160 0.065 -0.033 0.064 0.026 -0.013
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0.160 0.150 2.281 -0.035 0.082 0.290 -0.024 0.057
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-0.013 -0.006 0.057 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -95.46409 1134.45791 -77.80087 -49.02099 -96.20724 -659.04553
Hartree 694.13176 1505.60608 733.49684 -32.97561 -58.18392 -472.79756
E(xc) -204.50668 -203.35823 -204.53530 -0.06263 -0.08774 -0.40320
Local -1192.06328 -3176.23199 -1251.96787 76.51055 150.94631 1118.21342
n-local 16.35892 16.50820 16.39473 -0.41691 -0.29650 0.23098
augment 8.10830 5.56281 8.15672 0.38223 0.17712 0.50710
Kinetic 763.35517 706.94059 766.26776 5.79705 3.38664 12.66887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5468439 -2.9815539 -2.4549418 0.2136866 -0.2653342 -0.6259162
in kB -4.0804956 -4.7769781 -3.9332521 0.3423638 -0.4251124 -1.0028288
external PRESSURE = -4.2635753 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
-----------------------------------------------------------------------------------------------
-.465E+02 0.189E+03 0.600E+02 0.503E+02 -.208E+03 -.677E+02 -.380E+01 0.189E+02 0.760E+01 0.149E-03 0.893E-04 0.816E-04
-.347E+02 -.380E+02 0.134E+03 0.207E+02 0.341E+02 -.143E+03 0.140E+02 0.370E+01 0.906E+01 0.253E-03 0.573E-04 0.119E-03
0.385E+02 0.696E+02 -.161E+03 -.284E+02 -.743E+02 0.175E+03 -.101E+02 0.470E+01 -.133E+02 -.441E-04 -.208E-03 -.812E-05
0.409E+02 -.134E+03 0.288E+02 -.219E+02 0.114E+03 -.530E+02 -.190E+02 0.202E+02 0.241E+02 0.243E-03 0.954E-05 -.121E-03
0.112E+03 0.142E+03 -.647E+01 -.114E+03 -.144E+03 0.604E+01 0.241E+01 0.224E+01 0.480E+00 -.409E-03 0.174E-04 0.373E-03
-.166E+03 0.600E+02 0.350E+02 0.169E+03 -.606E+02 -.352E+02 -.377E+01 0.663E+00 0.207E+00 0.510E-03 0.103E-03 -.118E-03
0.101E+03 -.574E+02 -.148E+03 -.102E+03 0.595E+02 0.151E+03 0.181E+01 -.220E+01 -.216E+01 0.165E-03 0.174E-04 -.273E-03
-.470E+02 -.146E+03 0.548E+02 0.479E+02 0.150E+03 -.553E+02 -.788E+00 -.386E+01 0.563E+00 0.216E-04 0.251E-03 0.468E-04
0.882E+01 0.434E+02 -.258E+02 -.878E+01 -.460E+02 0.275E+02 -.387E-01 0.264E+01 -.175E+01 -.250E-04 -.257E-04 -.600E-05
0.451E+02 0.155E+02 0.271E+02 -.476E+02 -.154E+02 -.290E+02 0.247E+01 -.730E-01 0.196E+01 -.277E-04 -.279E-04 0.249E-04
-.320E+02 0.246E+02 0.374E+02 0.334E+02 -.260E+02 -.398E+02 -.138E+01 0.143E+01 0.249E+01 0.387E-04 -.313E-04 0.121E-04
-.452E+02 0.223E+01 -.281E+02 0.472E+02 -.179E+01 0.303E+02 -.201E+01 -.398E+00 -.234E+01 0.220E-04 -.215E-04 -.335E-04
0.497E+02 -.614E+01 -.162E+02 -.528E+02 0.612E+01 0.164E+02 0.314E+01 -.147E-01 -.192E+00 -.129E-04 -.160E-04 -.456E-06
-.827E+01 -.173E+02 -.475E+02 0.963E+01 0.182E+02 0.503E+02 -.138E+01 -.882E+00 -.273E+01 0.112E-04 0.735E-05 0.252E-05
0.253E+02 -.309E+02 0.239E+02 -.283E+02 0.322E+02 -.245E+02 0.285E+01 -.130E+01 0.517E+00 0.523E-04 0.332E-04 0.322E-04
-.268E+02 -.215E+02 0.330E+02 0.287E+02 0.223E+02 -.354E+02 -.186E+01 -.779E+00 0.236E+01 -.116E-04 0.452E-04 0.178E-04
-.280E+02 -.293E+02 -.236E+02 0.292E+02 0.304E+02 0.263E+02 -.115E+01 -.108E+01 -.266E+01 -.379E-04 0.275E-04 -.391E-04
0.305E+02 -.102E+03 -.104E+01 -.324E+02 0.110E+03 0.826E+00 0.188E+01 -.800E+01 0.220E+00 0.983E-04 -.239E-03 -.798E-05
-----------------------------------------------------------------------------------------------
0.168E+02 -.359E+02 -.245E+02 -.711E-13 0.568E-13 0.721E-13 -.168E+02 0.359E+02 0.245E+02 0.995E-03 0.878E-04 0.103E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66475 2.37919 4.85546 0.034831 0.076945 -0.037297
5.26284 4.81979 3.85107 0.018902 -0.262333 0.019654
3.24043 3.63629 6.77547 -0.054854 -0.025140 0.031935
3.19556 6.10673 5.89264 0.016332 0.293012 -0.123319
3.28859 2.35712 5.74770 -0.007440 0.054138 0.047877
5.86787 3.37935 4.34435 0.037071 0.010811 -0.038080
2.69941 5.14236 7.13515 -0.041739 -0.155483 0.129760
5.36768 6.46027 3.80591 0.111224 0.078498 0.061003
3.30117 1.11229 6.56226 -0.003456 0.000361 -0.002596
2.11629 2.39167 4.82760 -0.007321 0.009141 0.008093
6.51597 2.71110 3.18550 -0.000234 -0.012682 0.005586
6.83560 3.57976 5.46880 -0.068773 0.041697 -0.061669
1.21295 5.15055 7.23032 -0.032013 -0.027514 0.035918
3.33311 5.55761 8.41390 -0.018245 -0.026509 0.056330
4.04364 7.07260 3.56171 -0.145001 0.023037 -0.093711
6.26423 6.83302 2.67760 0.103715 0.036840 -0.061182
5.93310 6.98579 5.08120 0.052871 0.030121 0.013183
2.95768 7.04968 5.89393 0.004131 -0.144938 0.008513
-----------------------------------------------------------------------------------
total drift: 0.029643 -0.014349 0.003913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3424762835 eV
energy without entropy= -90.3681636997 energy(sigma->0) = -90.35103876
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.214
2 1.233 2.978 0.005 4.215
3 1.233 2.979 0.005 4.217
4 1.244 2.954 0.010 4.208
5 0.671 0.957 0.308 1.936
6 0.670 0.955 0.307 1.932
7 0.674 0.965 0.304 1.943
8 0.687 0.981 0.207 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.331
User time (sec): 157.503
System time (sec): 0.828
Elapsed time (sec): 158.892
Maximum memory used (kb): 887376.
Average memory used (kb): N/A
Minor page faults: 171970
Major page faults: 0
Voluntary context switches: 5521