./iterations/neb0_image07_iter221_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 06:48:42
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 0.475 0.229 0.496- 6 1.64 5 1.64
2 0.596 0.461 0.425- 8 1.64 6 1.65
3 0.309 0.349 0.676- 7 1.65 5 1.65
4 0.352 0.550 0.502- 8 1.64 7 1.65
5 0.335 0.216 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.300 0.453- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.291 0.511 0.650- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.590 0.434- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.344 0.100 0.671- 5 1.48
10 0.223 0.204 0.484- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.716 0.287 0.563- 6 1.49
13 0.147 0.549 0.650- 7 1.49
14 0.367 0.580 0.758- 7 1.49
15 0.342 0.920 0.502- 18 0.75
16 0.469 0.637 0.296- 8 1.48
17 0.559 0.693 0.520- 8 1.49
18 0.315 0.864 0.544- 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)
0.474602940 0.228763360 0.495926910
0.596323760 0.460617170 0.424566450
0.309047820 0.349051250 0.675883950
0.351683550 0.550321890 0.501602680
0.334547310 0.216394320 0.581027030
0.615662560 0.299608260 0.452786350
0.291141330 0.510669520 0.650068170
0.495980290 0.590119150 0.433656310
0.343549070 0.099575020 0.671271760
0.222589600 0.203628680 0.484218210
0.660425380 0.233295110 0.327789030
0.715742520 0.286961920 0.562553050
0.147365790 0.549364120 0.649610530
0.367153120 0.580291640 0.757770390
0.342046010 0.919943910 0.502178920
0.468595460 0.636777070 0.295883260
0.559087260 0.693362880 0.520297280
0.314542150 0.863772560 0.543967510
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)
0.47460294 0.22876336 0.49592691
0.59632376 0.46061717 0.42456645
0.30904782 0.34905125 0.67588395
0.35168355 0.55032189 0.50160268
0.33454731 0.21639432 0.58102703
0.61566256 0.29960826 0.45278635
0.29114133 0.51066952 0.65006817
0.49598029 0.59011915 0.43365631
0.34354907 0.09957502 0.67127176
0.22258960 0.20362868 0.48421821
0.66042538 0.23329511 0.32778903
0.71574252 0.28696192 0.56255305
0.14736579 0.54936412 0.64961053
0.36715312 0.58029164 0.75777039
0.34204601 0.91994391 0.50217892
0.46859546 0.63677707 0.29588326
0.55908726 0.69336288 0.52029728
0.31454215 0.86377256 0.54396751
position of ions in cartesian coordinates (Angst):
4.74602940 2.28763360 4.95926910
5.96323760 4.60617170 4.24566450
3.09047820 3.49051250 6.75883950
3.51683550 5.50321890 5.01602680
3.34547310 2.16394320 5.81027030
6.15662560 2.99608260 4.52786350
2.91141330 5.10669520 6.50068170
4.95980290 5.90119150 4.33656310
3.43549070 0.99575020 6.71271760
2.22589600 2.03628680 4.84218210
6.60425380 2.33295110 3.27789030
7.15742520 2.86961920 5.62553050
1.47365790 5.49364120 6.49610530
3.67153120 5.80291640 7.57770390
3.42046010 9.19943910 5.02178920
4.68595460 6.36777070 2.95883260
5.59087260 6.93362880 5.20297280
3.14542150 8.63772560 5.43967510
--------------------------------------------------------------------------------------------------------
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 4061 (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) : 0.3714531E+03 (-0.1432488E+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 = 1099.52187717
-Hartree energ DENC = -2890.67685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16847607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00216524
eigenvalues EBANDS = -270.28305841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.45308809 eV
energy without entropy = 371.45525333 energy(sigma->0) = 371.45380984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3676766E+03 (-0.3556741E+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 = 1099.52187717
-Hartree energ DENC = -2890.67685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16847607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01210443
eigenvalues EBANDS = -637.97387993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77653623 eV
energy without entropy = 3.76443181 energy(sigma->0) = 3.77250142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003428E+03 (-0.1000386E+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 = 1099.52187717
-Hartree energ DENC = -2890.67685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16847607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530075
eigenvalues EBANDS = -738.31983343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56622094 eV
energy without entropy = -96.58152169 energy(sigma->0) = -96.57132119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4546076E+01 (-0.4534241E+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 = 1099.52187717
-Hartree energ DENC = -2890.67685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16847607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01943688
eigenvalues EBANDS = -742.87004597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11229735 eV
energy without entropy = -101.13173423 energy(sigma->0) = -101.11877631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9068429E-01 (-0.9063031E-01)
number of electron 50.0000032 magnetization
augmentation part 2.6927078 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27685E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -2890.67685949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16847607
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01910009
eigenvalues EBANDS = -742.96039347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20298164 eV
energy without entropy = -101.22208173 energy(sigma->0) = -101.20934834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8616354E+01 (-0.3066924E+01)
number of electron 50.0000027 magnetization
augmentation part 2.1248779 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11871E+01
rms(prec ) = 0.13194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -2992.10822059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97924784
PAW double counting = 3155.19269807 -3093.57369770
entropy T*S EENTRO = 0.01937995
eigenvalues EBANDS = -638.25306353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58662758 eV
energy without entropy = -92.60600753 energy(sigma->0) = -92.59308756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8528474E+00 (-0.1744249E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0385923 magnetization
Broyden mixing:
rms(total) = 0.48002E+00 rms(broyden)= 0.47995E+00
rms(prec ) = 0.58348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1164 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3018.54705526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14973513
PAW double counting = 4870.12835363 -4808.63235766
entropy T*S EENTRO = 0.01743664
eigenvalues EBANDS = -613.00692099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73378015 eV
energy without entropy = -91.75121679 energy(sigma->0) = -91.73959236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3730493E+00 (-0.5443571E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0591003 magnetization
Broyden mixing:
rms(total) = 0.16146E+00 rms(broyden)= 0.16145E+00
rms(prec ) = 0.22043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1951 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3034.06023262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43961516
PAW double counting = 5642.87840047 -5581.39159820
entropy T*S EENTRO = 0.01527759
eigenvalues EBANDS = -598.39922160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36073083 eV
energy without entropy = -91.37600842 energy(sigma->0) = -91.36582336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8079012E-01 (-0.1311947E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0601728 magnetization
Broyden mixing:
rms(total) = 0.42066E-01 rms(broyden)= 0.42045E-01
rms(prec ) = 0.84717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
2.4307 1.0937 1.0937 1.6703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3049.80293024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43929855
PAW double counting = 5943.73923830 -5882.30830849
entropy T*S EENTRO = 0.01468389
eigenvalues EBANDS = -583.51895107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27994071 eV
energy without entropy = -91.29462459 energy(sigma->0) = -91.28483534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8624807E-02 (-0.4001333E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0505323 magnetization
Broyden mixing:
rms(total) = 0.28582E-01 rms(broyden)= 0.28572E-01
rms(prec ) = 0.52090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
2.4740 2.4740 0.9581 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3059.33188996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80952788
PAW double counting = 5956.83497636 -5895.41565183
entropy T*S EENTRO = 0.01509345
eigenvalues EBANDS = -574.34040017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27131590 eV
energy without entropy = -91.28640935 energy(sigma->0) = -91.27634705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4209673E-02 (-0.1074583E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0567967 magnetization
Broyden mixing:
rms(total) = 0.13498E-01 rms(broyden)= 0.13490E-01
rms(prec ) = 0.29487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6232
2.7523 1.9827 1.6844 0.9735 1.1731 1.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3060.96332322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73851487
PAW double counting = 5880.72558461 -5819.26259734
entropy T*S EENTRO = 0.01531792
eigenvalues EBANDS = -572.68605077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27552557 eV
energy without entropy = -91.29084349 energy(sigma->0) = -91.28063155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3019845E-02 (-0.2500993E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0561459 magnetization
Broyden mixing:
rms(total) = 0.87133E-02 rms(broyden)= 0.87125E-02
rms(prec ) = 0.18256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
3.6363 2.5664 2.0263 0.9879 1.0089 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3063.88716652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83961303
PAW double counting = 5900.52642880 -5839.06321738
entropy T*S EENTRO = 0.01512766
eigenvalues EBANDS = -569.86635936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27854542 eV
energy without entropy = -91.29367308 energy(sigma->0) = -91.28358797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3813275E-02 (-0.1370555E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0557527 magnetization
Broyden mixing:
rms(total) = 0.56994E-02 rms(broyden)= 0.56978E-02
rms(prec ) = 0.10069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7420
3.7024 2.4015 2.1615 0.9377 1.1488 1.1488 1.2176 1.2176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3065.49815714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84185961
PAW double counting = 5891.33158264 -5829.86272277
entropy T*S EENTRO = 0.01513569
eigenvalues EBANDS = -568.26708507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28235869 eV
energy without entropy = -91.29749438 energy(sigma->0) = -91.28740392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.3179614E-02 (-0.9779999E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0559237 magnetization
Broyden mixing:
rms(total) = 0.48176E-02 rms(broyden)= 0.48152E-02
rms(prec ) = 0.74532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
5.0304 2.5347 2.3513 0.9167 1.0542 1.1860 1.1860 1.1271 1.1271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3065.97715116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84549349
PAW double counting = 5897.09940529 -5835.63245759
entropy T*S EENTRO = 0.01549589
eigenvalues EBANDS = -567.79335259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28553831 eV
energy without entropy = -91.30103420 energy(sigma->0) = -91.29070361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1368832E-02 (-0.3713547E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0548045 magnetization
Broyden mixing:
rms(total) = 0.37384E-02 rms(broyden)= 0.37373E-02
rms(prec ) = 0.53882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
5.7182 2.7318 2.1915 1.9077 1.1325 1.1325 0.9508 0.9508 0.9351 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.36083809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85633990
PAW double counting = 5902.85102141 -5841.38738995
entropy T*S EENTRO = 0.01541288
eigenvalues EBANDS = -567.41848165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28690714 eV
energy without entropy = -91.30232002 energy(sigma->0) = -91.29204477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1114250E-02 (-0.2043617E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0549057 magnetization
Broyden mixing:
rms(total) = 0.15382E-02 rms(broyden)= 0.15368E-02
rms(prec ) = 0.25841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9831
6.7837 3.1045 2.5220 2.0214 1.1657 1.1657 1.1035 0.9357 1.0008 1.0056
1.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.33089170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84818155
PAW double counting = 5899.53040104 -5838.06602490
entropy T*S EENTRO = 0.01534604
eigenvalues EBANDS = -567.44206179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28802139 eV
energy without entropy = -91.30336743 energy(sigma->0) = -91.29313674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8293129E-03 (-0.1149767E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0553897 magnetization
Broyden mixing:
rms(total) = 0.12469E-02 rms(broyden)= 0.12461E-02
rms(prec ) = 0.17286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.1433 3.4467 2.5639 2.1875 1.6147 1.0070 1.0070 1.1473 1.1473 0.9791
0.9791 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.27071847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84357485
PAW double counting = 5897.87614119 -5836.41042294
entropy T*S EENTRO = 0.01531498
eigenvalues EBANDS = -567.49976866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28885070 eV
energy without entropy = -91.30416568 energy(sigma->0) = -91.29395569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2911294E-03 (-0.2513279E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0553044 magnetization
Broyden mixing:
rms(total) = 0.61552E-03 rms(broyden)= 0.61543E-03
rms(prec ) = 0.81250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0860
7.4182 4.2447 2.6363 2.5828 1.8513 1.0351 1.0351 1.1623 1.1623 1.0879
1.0879 0.9448 0.8692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.25016297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84265657
PAW double counting = 5897.28746882 -5835.82158949
entropy T*S EENTRO = 0.01535134
eigenvalues EBANDS = -567.51989445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28914183 eV
energy without entropy = -91.30449317 energy(sigma->0) = -91.29425894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1177706E-03 (-0.2419401E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0551728 magnetization
Broyden mixing:
rms(total) = 0.44931E-03 rms(broyden)= 0.44880E-03
rms(prec ) = 0.58331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0271
7.6090 4.4152 2.6363 2.4516 1.8934 1.0483 1.0483 1.1550 1.1550 1.1966
0.9891 0.9891 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.24206608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84257374
PAW double counting = 5897.64002767 -5836.17413054
entropy T*S EENTRO = 0.01537206
eigenvalues EBANDS = -567.52806483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28925960 eV
energy without entropy = -91.30463167 energy(sigma->0) = -91.29438362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1438595E-04 (-0.1796956E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0551812 magnetization
Broyden mixing:
rms(total) = 0.22111E-03 rms(broyden)= 0.22108E-03
rms(prec ) = 0.30454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0440
7.7947 4.5946 2.6664 2.5158 1.9558 1.4067 1.4067 1.0601 1.0601 1.1657
1.1657 1.0125 1.0125 0.9511 0.8915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.24367462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84277601
PAW double counting = 5897.89223051 -5836.42643263
entropy T*S EENTRO = 0.01535575
eigenvalues EBANDS = -567.52655737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28927399 eV
energy without entropy = -91.30462974 energy(sigma->0) = -91.29439257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2234656E-04 (-0.4985287E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0552029 magnetization
Broyden mixing:
rms(total) = 0.20831E-03 rms(broyden)= 0.20800E-03
rms(prec ) = 0.26983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.9340 4.8664 2.8384 2.6383 2.0423 1.9299 1.0965 1.0965 1.1178 1.1178
1.1538 1.1538 0.9973 0.9973 0.9096 0.9096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.24281843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84274582
PAW double counting = 5897.88034775 -5836.41464428
entropy T*S EENTRO = 0.01534130
eigenvalues EBANDS = -567.52729685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28929633 eV
energy without entropy = -91.30463763 energy(sigma->0) = -91.29441010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5484402E-05 (-0.9204145E-07)
number of electron 50.0000027 magnetization
augmentation part 2.0552029 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.52187717
-Hartree energ DENC = -3066.24413705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84280941
PAW double counting = 5898.04827710 -5836.58265822
entropy T*S EENTRO = 0.01534980
eigenvalues EBANDS = -567.52597122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28930182 eV
energy without entropy = -91.30465162 energy(sigma->0) = -91.29441842
--------------------------------------------------------------------------------------------------------
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 -79.7603 2 -79.7047 3 -79.7006 4 -79.7536 5 -93.1389
6 -93.1601 7 -93.1764 8 -93.1238 9 -39.6911 10 -39.6765
11 -39.6843 12 -39.6437 13 -39.7415 14 -39.7220 15 -40.5585
16 -39.7270 17 -39.6626 18 -40.5458
E-fermi : -5.7202 XC(G=0): -2.5776 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3563 2.00000
2 -23.8240 2.00000
3 -23.8004 2.00000
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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
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0.002 -0.003 0.054 -0.082 12.820 -0.072 0.111 -15.773
total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.055 -0.084 0.427 0.016 -0.024 0.082
------------------------ 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 328.41210 1151.41823 -380.31058 -73.54005 -139.87816 -687.63508
Hartree 981.56345 1624.13777 460.54447 -54.44171 -90.19840 -446.95730
E(xc) -204.49805 -204.07155 -204.87675 0.03336 -0.17779 -0.61362
Local -1884.95019 -3336.40884 -670.71084 128.99351 222.77534 1111.13985
n-local 15.02694 14.79371 15.72304 -0.75499 0.75225 0.99480
augment 7.40111 6.97872 7.89916 0.07704 0.13173 0.71866
Kinetic 746.81433 733.53371 761.20135 -0.22462 6.48922 22.10503
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6972478 -2.0851958 -2.9970913 0.1425432 -0.1058117 -0.2476674
in kB -4.3214693 -3.3408535 -4.8018717 0.2283795 -0.1695291 -0.3968070
external PRESSURE = -4.1547315 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.175E+03 0.590E+02 0.354E+02 -.187E+03 -.674E+02 0.516E+00 0.117E+02 0.847E+01 0.981E-04 -.102E-03 -.892E-04
-.186E+03 -.659E+02 0.101E+03 0.201E+03 0.716E+02 -.108E+03 -.159E+02 -.588E+01 0.721E+01 0.174E-03 0.960E-04 -.180E-03
0.959E+02 0.550E+02 -.207E+03 -.969E+02 -.610E+02 0.230E+03 0.101E+01 0.605E+01 -.231E+02 -.243E-03 0.139E-03 -.221E-03
0.130E+03 -.123E+03 0.822E+02 -.146E+03 0.123E+03 -.974E+02 0.164E+02 -.313E+00 0.154E+02 0.429E-04 0.215E-03 -.125E-03
0.102E+03 0.147E+03 -.178E+02 -.105E+03 -.150E+03 0.180E+02 0.271E+01 0.284E+01 -.173E+00 -.139E-03 -.482E-03 -.172E-03
-.165E+03 0.886E+02 0.383E+02 0.168E+03 -.903E+02 -.385E+02 -.292E+01 0.183E+01 0.195E+00 0.156E-03 0.532E-03 -.181E-03
0.101E+03 -.108E+03 -.125E+03 -.102E+03 0.111E+03 0.127E+03 0.848E+00 -.202E+01 -.197E+01 -.105E-04 0.609E-03 -.136E-03
-.533E+02 -.160E+03 0.789E+02 0.537E+02 0.163E+03 -.795E+02 -.309E+00 -.305E+01 0.590E+00 0.144E-03 -.303E-03 -.156E-05
0.613E+01 0.407E+02 -.320E+02 -.591E+01 -.432E+02 0.341E+02 -.195E+00 0.258E+01 -.198E+01 -.175E-04 -.767E-04 0.160E-05
0.439E+02 0.195E+02 0.279E+02 -.463E+02 -.198E+02 -.301E+02 0.241E+01 0.272E+00 0.207E+01 -.136E-04 -.227E-04 0.253E-05
-.271E+02 0.262E+02 0.412E+02 0.281E+02 -.276E+02 -.440E+02 -.956E+00 0.144E+01 0.271E+01 0.165E-04 0.132E-04 -.246E-04
-.437E+02 0.126E+02 -.286E+02 0.458E+02 -.130E+02 0.309E+02 -.213E+01 0.247E+00 -.232E+01 0.105E-04 0.327E-04 -.122E-04
0.491E+02 -.196E+02 -.117E+02 -.521E+02 0.203E+02 0.117E+02 0.308E+01 -.841E+00 0.188E-01 0.883E-05 0.221E-04 0.270E-04
-.110E+02 -.289E+02 -.460E+02 0.126E+02 0.304E+02 0.483E+02 -.161E+01 -.146E+01 -.230E+01 -.462E-05 0.632E-04 0.258E-04
-.427E+00 -.102E+02 0.151E+02 0.225E+01 0.139E+02 -.178E+02 -.184E+01 -.374E+01 0.279E+01 0.174E-04 -.261E-04 0.344E-04
0.313E+01 -.264E+02 0.488E+02 -.374E+01 0.275E+02 -.519E+02 0.604E+00 -.100E+01 0.302E+01 0.305E-04 0.505E-05 -.149E-05
-.278E+02 -.412E+02 -.175E+02 0.292E+02 0.434E+02 0.193E+02 -.133E+01 -.220E+01 -.186E+01 -.354E-04 -.353E-05 -.233E-04
0.162E+02 0.844E+01 -.121E+02 -.180E+02 -.122E+02 0.149E+02 0.184E+01 0.375E+01 -.280E+01 0.435E-04 0.239E-04 0.725E-05
-----------------------------------------------------------------------------------------------
-.227E+01 -.102E+02 -.592E+01 -.213E-13 -.586E-13 0.117E-12 0.227E+01 0.102E+02 0.593E+01 0.279E-03 0.736E-03 -.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74603 2.28763 4.95927 -0.146536 -0.062555 0.101422
5.96324 4.60617 4.24566 -0.043022 -0.128286 0.017106
3.09048 3.49051 6.75884 -0.003934 0.009887 -0.084069
3.51684 5.50322 5.01603 -0.161198 -0.052917 0.149482
3.34547 2.16394 5.81027 0.050455 0.068190 0.073058
6.15663 2.99608 4.52786 0.098459 0.122153 -0.008433
2.91141 5.10670 6.50068 -0.018957 0.095525 0.012240
4.95980 5.90119 4.33656 0.104260 0.066225 -0.000719
3.43549 0.99575 6.71272 0.018281 -0.007509 0.073902
2.22590 2.03629 4.84218 -0.014002 -0.041499 -0.073197
6.60425 2.33295 3.27789 0.048789 0.022096 -0.026315
7.15743 2.86962 5.62553 -0.032441 -0.069989 -0.017115
1.47366 5.49364 6.49611 0.036863 -0.081003 0.018678
3.67153 5.80292 7.57770 -0.018597 0.027924 -0.035515
3.42046 9.19944 5.02179 -0.020461 -0.102199 -0.004085
4.68595 6.36777 2.95883 -0.007693 0.085995 -0.060246
5.59087 6.93363 5.20297 0.101676 0.025979 -0.073215
3.14542 8.63773 5.43968 0.008058 0.021984 -0.062978
-----------------------------------------------------------------------------------
total drift: -0.003701 0.007051 0.007863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2893018185 eV
energy without entropy= -91.3046516162 energy(sigma->0) = -91.29441842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.236 2.975 0.005 4.215
3 1.240 2.963 0.006 4.209
4 1.239 2.966 0.006 4.211
5 0.674 0.956 0.304 1.934
6 0.671 0.955 0.309 1.935
7 0.675 0.957 0.300 1.932
8 0.675 0.961 0.308 1.944
9 0.153 0.001 0.000 0.154
10 0.153 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 0.152
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 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 9.17 15.72 1.24 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): 157.738
User time (sec): 156.978
System time (sec): 0.760
Elapsed time (sec): 157.889
Maximum memory used (kb): 887196.
Average memory used (kb): N/A
Minor page faults: 146028
Major page faults: 0
Voluntary context switches: 2140