iterations/neb0_image04_iter38_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:14:22
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 0.470 0.230 0.483- 5 1.63 6 1.63
2 0.526 0.477 0.399- 6 1.64 8 1.65
3 0.334 0.373 0.658- 5 1.63 7 1.64
4 0.334 0.618 0.577- 18 0.97 7 1.63
5 0.333 0.235 0.571- 9 1.48 10 1.48 1 1.63 3 1.63
6 0.590 0.331 0.437- 12 1.48 11 1.48 1 1.63 2 1.64
7 0.279 0.523 0.698- 14 1.50 13 1.50 4 1.63 3 1.64
8 0.518 0.643 0.403- 16 1.48 17 1.49 15 1.52 2 1.65
9 0.331 0.120 0.663- 5 1.48
10 0.215 0.233 0.482- 5 1.48
11 0.658 0.257 0.328- 6 1.48
12 0.688 0.336 0.548- 6 1.48
13 0.129 0.524 0.704- 7 1.50
14 0.340 0.563 0.828- 7 1.50
15 0.393 0.728 0.403- 8 1.52
16 0.570 0.688 0.272- 8 1.48
17 0.589 0.685 0.527- 8 1.49
18 0.313 0.708 0.548- 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)
0.470315560 0.230142900 0.482933480
0.526058310 0.477493030 0.398675480
0.333695440 0.373232540 0.658206390
0.333549040 0.617568370 0.577370990
0.333244340 0.235142570 0.571079750
0.590219010 0.331198950 0.437314150
0.278680970 0.522568010 0.697968480
0.518338210 0.642674580 0.403129410
0.330772800 0.119633970 0.663015710
0.215421440 0.233334380 0.482039260
0.657881050 0.256753400 0.328498990
0.688132000 0.336343310 0.548251350
0.128709680 0.523685830 0.704270470
0.340407270 0.563123640 0.828250870
0.392771020 0.728155180 0.403268890
0.570039460 0.688014790 0.271969880
0.588640200 0.685497740 0.527063960
0.313210320 0.707954780 0.547750500
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)
0.47031556 0.23014290 0.48293348
0.52605831 0.47749303 0.39867548
0.33369544 0.37323254 0.65820639
0.33354904 0.61756837 0.57737099
0.33324434 0.23514257 0.57107975
0.59021901 0.33119895 0.43731415
0.27868097 0.52256801 0.69796848
0.51833821 0.64267458 0.40312941
0.33077280 0.11963397 0.66301571
0.21542144 0.23333438 0.48203926
0.65788105 0.25675340 0.32849899
0.68813200 0.33634331 0.54825135
0.12870968 0.52368583 0.70427047
0.34040727 0.56312364 0.82825087
0.39277102 0.72815518 0.40326889
0.57003946 0.68801479 0.27196988
0.58864020 0.68549774 0.52706396
0.31321032 0.70795478 0.54775050
position of ions in cartesian coordinates (Angst):
4.70315560 2.30142900 4.82933480
5.26058310 4.77493030 3.98675480
3.33695440 3.73232540 6.58206390
3.33549040 6.17568370 5.77370990
3.33244340 2.35142570 5.71079750
5.90219010 3.31198950 4.37314150
2.78680970 5.22568010 6.97968480
5.18338210 6.42674580 4.03129410
3.30772800 1.19633970 6.63015710
2.15421440 2.33334380 4.82039260
6.57881050 2.56753400 3.28498990
6.88132000 3.36343310 5.48251350
1.28709680 5.23685830 7.04270470
3.40407270 5.63123640 8.28250870
3.92771020 7.28155180 4.03268890
5.70039460 6.88014790 2.71969880
5.88640200 6.85497740 5.27063960
3.13210320 7.07954780 5.47750500
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1340
Maximum index for augmentation-charges 4060 (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) : 0.3726342E+03 (-0.1432798E+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 = 1071.24043386
-Hartree energ DENC = -2861.21012114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41800050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01389741
eigenvalues EBANDS = -270.52502727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.63420653 eV
energy without entropy = 372.64810394 energy(sigma->0) = 372.63883900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3678457E+03 (-0.3559016E+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 = 1071.24043386
-Hartree energ DENC = -2861.21012114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41800050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00512363
eigenvalues EBANDS = -638.38973360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.78852124 eV
energy without entropy = 4.78339761 energy(sigma->0) = 4.78681336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9965866E+02 (-0.9931097E+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 = 1071.24043386
-Hartree energ DENC = -2861.21012114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41800050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03323736
eigenvalues EBANDS = -738.07650474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87013617 eV
energy without entropy = -94.90337353 energy(sigma->0) = -94.88121529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4671293E+01 (-0.4652151E+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 = 1071.24043386
-Hartree energ DENC = -2861.21012114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41800050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03284799
eigenvalues EBANDS = -742.74740880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.54142960 eV
energy without entropy = -99.57427758 energy(sigma->0) = -99.55237892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.9161311E-01 (-0.9157599E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6899583 magnetization
Broyden mixing:
rms(total) = 0.22443E+01 rms(broyden)= 0.22432E+01
rms(prec ) = 0.27524E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -2861.21012114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41800050
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03264113
eigenvalues EBANDS = -742.83881505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63304270 eV
energy without entropy = -99.66568384 energy(sigma->0) = -99.64392308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8610981E+01 (-0.3011668E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1343310 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -2964.38042721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08465052
PAW double counting = 3128.12834159 -3066.56257395
entropy T*S EENTRO = 0.03079217
eigenvalues EBANDS = -636.19843005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.02206187 eV
energy without entropy = -91.05285404 energy(sigma->0) = -91.03232593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8706626E+00 (-0.1772458E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0425552 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48337E+00
rms(prec ) = 0.59277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2718
1.1307 1.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -2991.82679503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20697574
PAW double counting = 4795.35217229 -4733.93311623
entropy T*S EENTRO = 0.03801818
eigenvalues EBANDS = -609.86423929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15139929 eV
energy without entropy = -90.18941747 energy(sigma->0) = -90.16407202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4033000E+00 (-0.5725806E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0662099 magnetization
Broyden mixing:
rms(total) = 0.16873E+00 rms(broyden)= 0.16870E+00
rms(prec ) = 0.23392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
2.1581 1.1044 1.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3007.18719743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43880961
PAW double counting = 5527.55906716 -5466.14869006
entropy T*S EENTRO = 0.03287606
eigenvalues EBANDS = -595.31854967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.74809926 eV
energy without entropy = -89.78097532 energy(sigma->0) = -89.75905795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9078229E-01 (-0.1328427E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0673661 magnetization
Broyden mixing:
rms(total) = 0.50173E-01 rms(broyden)= 0.50139E-01
rms(prec ) = 0.98236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
2.2534 1.1261 1.1261 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3023.00450341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41410833
PAW double counting = 5813.71591879 -5752.35930752
entropy T*S EENTRO = 0.03420742
eigenvalues EBANDS = -580.33332563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65731697 eV
energy without entropy = -89.69152439 energy(sigma->0) = -89.66871944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9493450E-02 (-0.2363823E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0626491 magnetization
Broyden mixing:
rms(total) = 0.32788E-01 rms(broyden)= 0.32779E-01
rms(prec ) = 0.69185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.2752 1.7200 1.0575 1.0575 0.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3028.16561584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63966337
PAW double counting = 5841.77008266 -5780.42203451
entropy T*S EENTRO = 0.03233674
eigenvalues EBANDS = -575.37784099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64782352 eV
energy without entropy = -89.68016026 energy(sigma->0) = -89.65860243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2438457E-03 (-0.1205068E-02)
number of electron 50.0000010 magnetization
augmentation part 2.0618364 magnetization
Broyden mixing:
rms(total) = 0.18354E-01 rms(broyden)= 0.18344E-01
rms(prec ) = 0.43228E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.3991 2.3991 1.0886 1.0886 0.7905 0.7905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3033.15452611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77966727
PAW double counting = 5827.85048261 -5766.48561086
entropy T*S EENTRO = 0.03167274
eigenvalues EBANDS = -570.54485038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.64757967 eV
energy without entropy = -89.67925241 energy(sigma->0) = -89.65813725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2421618E-02 (-0.2314232E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0615018 magnetization
Broyden mixing:
rms(total) = 0.12260E-01 rms(broyden)= 0.12256E-01
rms(prec ) = 0.28158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
2.6047 2.6047 1.1971 1.1971 0.9680 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3036.08832078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84324045
PAW double counting = 5811.05279003 -5749.67360573
entropy T*S EENTRO = 0.03149755
eigenvalues EBANDS = -567.69118788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65000129 eV
energy without entropy = -89.68149885 energy(sigma->0) = -89.66050048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4356991E-02 (-0.3841397E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0638523 magnetization
Broyden mixing:
rms(total) = 0.96348E-02 rms(broyden)= 0.96294E-02
rms(prec ) = 0.17968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
3.1467 2.5288 1.7546 1.1005 1.1005 0.8822 0.8471 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3037.98837903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85801190
PAW double counting = 5796.18595558 -5734.79195984
entropy T*S EENTRO = 0.03037698
eigenvalues EBANDS = -565.82394892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65435828 eV
energy without entropy = -89.68473526 energy(sigma->0) = -89.66448394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3480188E-02 (-0.1243405E-03)
number of electron 50.0000010 magnetization
augmentation part 2.0615938 magnetization
Broyden mixing:
rms(total) = 0.55180E-02 rms(broyden)= 0.55138E-02
rms(prec ) = 0.10619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
4.1906 2.6026 2.0360 1.0968 1.0968 1.0593 1.0593 0.8524 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3039.42177339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88643439
PAW double counting = 5798.99040730 -5737.59917938
entropy T*S EENTRO = 0.03019265
eigenvalues EBANDS = -564.41950509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.65783847 eV
energy without entropy = -89.68803112 energy(sigma->0) = -89.66790269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.2741390E-02 (-0.6668074E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0617246 magnetization
Broyden mixing:
rms(total) = 0.34584E-02 rms(broyden)= 0.34548E-02
rms(prec ) = 0.62009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7094
4.9983 2.6155 2.3999 1.1878 1.1878 1.0446 1.0446 0.9433 0.8363 0.8363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3039.82022475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88096621
PAW double counting = 5797.22022631 -5735.82694145
entropy T*S EENTRO = 0.02992521
eigenvalues EBANDS = -564.02011644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66057986 eV
energy without entropy = -89.69050507 energy(sigma->0) = -89.67055493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1772100E-02 (-0.1598509E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0615813 magnetization
Broyden mixing:
rms(total) = 0.22695E-02 rms(broyden)= 0.22690E-02
rms(prec ) = 0.39347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
5.8587 2.7464 2.1347 1.9782 1.1194 1.1194 1.1243 1.1243 0.8365 0.8365
0.9305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.06822750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88543281
PAW double counting = 5799.99234161 -5738.60018365
entropy T*S EENTRO = 0.02972805
eigenvalues EBANDS = -563.77702834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66235196 eV
energy without entropy = -89.69208001 energy(sigma->0) = -89.67226131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1366550E-02 (-0.3047478E-04)
number of electron 50.0000010 magnetization
augmentation part 2.0620851 magnetization
Broyden mixing:
rms(total) = 0.20043E-02 rms(broyden)= 0.20027E-02
rms(prec ) = 0.28629E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.5261 3.1705 2.4432 2.1618 1.1016 1.1016 1.1595 1.1595 1.0913 0.9025
0.8357 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.02409213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87498478
PAW double counting = 5796.18172809 -5734.78807784
entropy T*S EENTRO = 0.02949893
eigenvalues EBANDS = -563.81334539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66371851 eV
energy without entropy = -89.69321744 energy(sigma->0) = -89.67355149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.4305081E-03 (-0.6540497E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0619819 magnetization
Broyden mixing:
rms(total) = 0.75242E-03 rms(broyden)= 0.75193E-03
rms(prec ) = 0.11484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
7.1824 3.4872 2.5055 2.2357 1.5771 1.1520 1.1520 1.1234 1.1234 0.9779
0.9222 0.8348 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.02516249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87436837
PAW double counting = 5797.68334191 -5736.28959882
entropy T*S EENTRO = 0.02950676
eigenvalues EBANDS = -563.81218980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66414902 eV
energy without entropy = -89.69365578 energy(sigma->0) = -89.67398461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 581
total energy-change (2. order) :-0.2128927E-03 (-0.3765785E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0619792 magnetization
Broyden mixing:
rms(total) = 0.80101E-03 rms(broyden)= 0.80044E-03
rms(prec ) = 0.10788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.5951 4.2261 2.5936 2.4883 1.8279 1.0767 1.0767 1.1140 1.1140 0.8391
0.8391 1.0106 1.0106 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.00167188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87365727
PAW double counting = 5798.39080987 -5736.99686806
entropy T*S EENTRO = 0.02947922
eigenvalues EBANDS = -563.83535339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66436191 eV
energy without entropy = -89.69384113 energy(sigma->0) = -89.67418832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.7727547E-04 (-0.6825396E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0618981 magnetization
Broyden mixing:
rms(total) = 0.56263E-03 rms(broyden)= 0.56255E-03
rms(prec ) = 0.74229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.7789 4.2787 2.5570 2.5018 1.8050 1.1663 1.1663 1.1398 1.1398 1.0925
1.0925 0.8366 0.8366 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.00639994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87406909
PAW double counting = 5798.55196557 -5737.15824785
entropy T*S EENTRO = 0.02944618
eigenvalues EBANDS = -563.83085729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66443919 eV
energy without entropy = -89.69388536 energy(sigma->0) = -89.67425458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.2558084E-04 (-0.1122366E-05)
number of electron 50.0000010 magnetization
augmentation part 2.0618204 magnetization
Broyden mixing:
rms(total) = 0.29011E-03 rms(broyden)= 0.28948E-03
rms(prec ) = 0.40429E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
7.8393 4.4407 2.6015 2.5202 1.8923 1.1127 1.1127 1.0887 1.0887 1.0121
0.9660 0.9660 0.8370 0.8370 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.00806564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87426048
PAW double counting = 5798.34020956 -5736.94664175
entropy T*S EENTRO = 0.02941374
eigenvalues EBANDS = -563.82922621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66446477 eV
energy without entropy = -89.69387850 energy(sigma->0) = -89.67426935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1446865E-04 (-0.2722791E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0618346 magnetization
Broyden mixing:
rms(total) = 0.23613E-03 rms(broyden)= 0.23609E-03
rms(prec ) = 0.32239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9562
7.9461 4.8006 2.7301 2.7301 1.8604 1.8604 1.1744 1.1744 1.1380 1.1380
1.1326 1.1326 0.8346 0.8346 1.0325 0.8675 0.8675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3040.00295953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87413154
PAW double counting = 5798.25012387 -5736.85651254
entropy T*S EENTRO = 0.02940843
eigenvalues EBANDS = -563.83425606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66447924 eV
energy without entropy = -89.69388766 energy(sigma->0) = -89.67428205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.1340204E-04 (-0.3117968E-06)
number of electron 50.0000010 magnetization
augmentation part 2.0618791 magnetization
Broyden mixing:
rms(total) = 0.13873E-03 rms(broyden)= 0.13864E-03
rms(prec ) = 0.19689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9577
8.0664 5.0704 3.1186 2.6762 2.1173 2.1173 1.0898 1.0898 1.0756 1.0756
1.1249 1.1249 0.8366 0.8366 1.0027 1.0027 0.9307 0.8824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3039.99459929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87371619
PAW double counting = 5797.87074803 -5736.47703557
entropy T*S EENTRO = 0.02939624
eigenvalues EBANDS = -563.84230329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66449264 eV
energy without entropy = -89.69388888 energy(sigma->0) = -89.67429138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 525
total energy-change (2. order) :-0.1350789E-05 (-0.5891333E-07)
number of electron 50.0000010 magnetization
augmentation part 2.0618791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.24043386
-Hartree energ DENC = -3039.99514600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87378092
PAW double counting = 5797.88813312 -5736.49443311
entropy T*S EENTRO = 0.02938943
eigenvalues EBANDS = -563.84180339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66449399 eV
energy without entropy = -89.69388341 energy(sigma->0) = -89.67429046
--------------------------------------------------------------------------------------------------------
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 -79.6141 2 -79.6733 3 -79.6752 4 -79.9011 5 -93.0471
6 -93.0547 7 -93.1110 8 -92.6591 9 -39.7394 10 -39.6828
11 -39.6192 12 -39.5823 13 -39.6268 14 -39.5432 15 -39.3443
16 -39.3296 17 -39.4460 18 -44.1520
E-fermi : -5.6899 XC(G=0): -2.6077 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4541 2.00000
2 -24.0751 2.00000
3 -23.6603 2.00000
4 -23.3143 2.00000
5 -14.2969 2.00000
6 -13.5284 2.00000
7 -12.8981 2.00000
8 -11.5454 2.00000
9 -10.4855 2.00000
10 -10.1163 2.00000
11 -9.4635 2.00000
12 -9.3933 2.00000
13 -8.9306 2.00000
14 -8.8083 2.00000
15 -8.3400 2.00000
16 -8.2575 2.00000
17 -7.9462 2.00000
18 -7.3106 2.00000
19 -7.1330 2.00000
20 -7.0516 2.00000
21 -6.8320 2.00000
22 -6.2295 2.00091
23 -6.1060 2.01221
24 -5.8989 2.05836
25 -5.8325 1.92866
26 -0.0648 0.00000
27 0.1288 0.00000
28 0.4140 0.00000
29 0.6526 0.00000
30 0.9033 0.00000
31 1.1612 0.00000
32 1.3521 0.00000
33 1.5092 0.00000
34 1.6314 0.00000
35 1.7403 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4545 2.00000
2 -24.0758 2.00000
3 -23.6607 2.00000
4 -23.3148 2.00000
5 -14.2972 2.00000
6 -13.5287 2.00000
7 -12.8984 2.00000
8 -11.5461 2.00000
9 -10.4843 2.00000
10 -10.1170 2.00000
11 -9.4658 2.00000
12 -9.3933 2.00000
13 -8.9307 2.00000
14 -8.8074 2.00000
15 -8.3405 2.00000
16 -8.2582 2.00000
17 -7.9474 2.00000
18 -7.3113 2.00000
19 -7.1343 2.00000
20 -7.0536 2.00000
21 -6.8331 2.00000
22 -6.2302 2.00090
23 -6.1022 2.01304
24 -5.9010 2.05993
25 -5.8366 1.94207
26 0.0047 0.00000
27 0.2417 0.00000
28 0.4433 0.00000
29 0.6574 0.00000
30 0.7408 0.00000
31 1.0199 0.00000
32 1.1860 0.00000
33 1.4556 0.00000
34 1.6721 0.00000
35 1.7419 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4546 2.00000
2 -24.0755 2.00000
3 -23.6608 2.00000
4 -23.3149 2.00000
5 -14.2963 2.00000
6 -13.5291 2.00000
7 -12.9004 2.00000
8 -11.5456 2.00000
9 -10.4807 2.00000
10 -10.1170 2.00000
11 -9.4641 2.00000
12 -9.4015 2.00000
13 -8.9300 2.00000
14 -8.8076 2.00000
15 -8.3413 2.00000
16 -8.2603 2.00000
17 -7.9467 2.00000
18 -7.3122 2.00000
19 -7.1272 2.00000
20 -7.0515 2.00000
21 -6.8297 2.00000
22 -6.2299 2.00091
23 -6.1078 2.01184
24 -5.9058 2.06308
25 -5.8265 1.90766
26 -0.0695 0.00000
27 0.1813 0.00000
28 0.3481 0.00000
29 0.6719 0.00000
30 0.9593 0.00000
31 1.0588 0.00000
32 1.1753 0.00000
33 1.5337 0.00000
34 1.5986 0.00000
35 1.6992 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4546 2.00000
2 -24.0756 2.00000
3 -23.6608 2.00000
4 -23.3148 2.00000
5 -14.2973 2.00000
6 -13.5286 2.00000
7 -12.8985 2.00000
8 -11.5461 2.00000
9 -10.4853 2.00000
10 -10.1168 2.00000
11 -9.4641 2.00000
12 -9.3933 2.00000
13 -8.9318 2.00000
14 -8.8087 2.00000
15 -8.3400 2.00000
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18 -7.3108 2.00000
19 -7.1340 2.00000
20 -7.0527 2.00000
21 -6.8314 2.00000
22 -6.2305 2.00089
23 -6.1082 2.01177
24 -5.8972 2.05707
25 -5.8341 1.93397
26 -0.0299 0.00000
27 0.2059 0.00000
28 0.4310 0.00000
29 0.6122 0.00000
30 0.8212 0.00000
31 1.2299 0.00000
32 1.2733 0.00000
33 1.3827 0.00000
34 1.5286 0.00000
35 1.7894 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4545 2.00000
2 -24.0757 2.00000
3 -23.6607 2.00000
4 -23.3148 2.00000
5 -14.2963 2.00000
6 -13.5291 2.00000
7 -12.9004 2.00000
8 -11.5457 2.00000
9 -10.4792 2.00000
10 -10.1173 2.00000
11 -9.4660 2.00000
12 -9.4010 2.00000
13 -8.9295 2.00000
14 -8.8063 2.00000
15 -8.3411 2.00000
16 -8.2605 2.00000
17 -7.9473 2.00000
18 -7.3117 2.00000
19 -7.1274 2.00000
20 -7.0527 2.00000
21 -6.8302 2.00000
22 -6.2299 2.00091
23 -6.1033 2.01279
24 -5.9077 2.06413
25 -5.8300 1.92020
26 -0.0147 0.00000
27 0.2653 0.00000
28 0.4567 0.00000
29 0.5650 0.00000
30 0.8239 0.00000
31 1.1531 0.00000
32 1.2207 0.00000
33 1.2855 0.00000
34 1.4931 0.00000
35 1.6809 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4545 2.00000
2 -24.0757 2.00000
3 -23.6608 2.00000
4 -23.3148 2.00000
5 -14.2963 2.00000
6 -13.5290 2.00000
7 -12.9004 2.00000
8 -11.5457 2.00000
9 -10.4801 2.00000
10 -10.1171 2.00000
11 -9.4644 2.00000
12 -9.4011 2.00000
13 -8.9307 2.00000
14 -8.8074 2.00000
15 -8.3407 2.00000
16 -8.2608 2.00000
17 -7.9471 2.00000
18 -7.3115 2.00000
19 -7.1275 2.00000
20 -7.0518 2.00000
21 -6.8283 2.00000
22 -6.2302 2.00090
23 -6.1093 2.01153
24 -5.9038 2.06185
25 -5.8274 1.91091
26 -0.0548 0.00000
27 0.1892 0.00000
28 0.4585 0.00000
29 0.6968 0.00000
30 0.8907 0.00000
31 1.0125 0.00000
32 1.2757 0.00000
33 1.4087 0.00000
34 1.4990 0.00000
35 1.6013 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4546 2.00000
2 -24.0756 2.00000
3 -23.6607 2.00000
4 -23.3148 2.00000
5 -14.2973 2.00000
6 -13.5287 2.00000
7 -12.8985 2.00000
8 -11.5462 2.00000
9 -10.4839 2.00000
10 -10.1170 2.00000
11 -9.4661 2.00000
12 -9.3929 2.00000
13 -8.9313 2.00000
14 -8.8073 2.00000
15 -8.3399 2.00000
16 -8.2588 2.00000
17 -7.9481 2.00000
18 -7.3106 2.00000
19 -7.1342 2.00000
20 -7.0538 2.00000
21 -6.8319 2.00000
22 -6.2303 2.00090
23 -6.1037 2.01271
24 -5.8991 2.05852
25 -5.8375 1.94480
26 0.0065 0.00000
27 0.2964 0.00000
28 0.5121 0.00000
29 0.6358 0.00000
30 0.8277 0.00000
31 0.9905 0.00000
32 1.2237 0.00000
33 1.3565 0.00000
34 1.5518 0.00000
35 1.6746 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4542 2.00000
2 -24.0752 2.00000
3 -23.6604 2.00000
4 -23.3144 2.00000
5 -14.2961 2.00000
6 -13.5288 2.00000
7 -12.9001 2.00000
8 -11.5455 2.00000
9 -10.4786 2.00000
10 -10.1170 2.00000
11 -9.4659 2.00000
12 -9.4005 2.00000
13 -8.9299 2.00000
14 -8.8059 2.00000
15 -8.3402 2.00000
16 -8.2607 2.00000
17 -7.9474 2.00000
18 -7.3108 2.00000
19 -7.1270 2.00000
20 -7.0521 2.00000
21 -6.8285 2.00000
22 -6.2295 2.00091
23 -6.1044 2.01256
24 -5.9054 2.06283
25 -5.8300 1.92031
26 -0.0130 0.00000
27 0.2755 0.00000
28 0.5056 0.00000
29 0.5858 0.00000
30 0.9440 0.00000
31 1.1491 0.00000
32 1.2622 0.00000
33 1.3065 0.00000
34 1.4216 0.00000
35 1.6310 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.665 -16.742 -0.050 -0.021 0.010 0.063 0.026 -0.013
-16.742 20.542 0.064 0.027 -0.013 -0.081 -0.034 0.016
-0.050 0.064 -10.241 0.016 -0.041 12.647 -0.022 0.054
-0.021 0.027 0.016 -10.237 0.061 -0.022 12.643 -0.081
0.010 -0.013 -0.041 0.061 -10.320 0.054 -0.081 12.754
0.063 -0.081 12.647 -0.022 0.054 -15.539 0.029 -0.073
0.026 -0.034 -0.022 12.643 -0.081 0.029 -15.532 0.109
-0.013 0.016 0.054 -0.081 12.754 -0.073 0.109 -15.682
total augmentation occupancy for first ion, spin component: 1
3.027 0.581 0.179 0.073 -0.032 0.072 0.030 -0.013
0.581 0.144 0.162 0.067 -0.032 0.033 0.013 -0.006
0.179 0.162 2.297 -0.025 0.079 0.296 -0.020 0.055
0.073 0.067 -0.025 2.297 -0.129 -0.020 0.291 -0.084
-0.032 -0.032 0.079 -0.129 2.460 0.055 -0.085 0.404
0.072 0.033 0.296 -0.020 0.055 0.043 -0.006 0.016
0.030 0.013 -0.020 0.291 -0.085 -0.006 0.043 -0.023
-0.013 -0.006 0.055 -0.084 0.404 0.016 -0.023 0.074
------------------------ 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 -56.59581 1284.43630 -156.60217 -87.73953 -91.64764 -693.33846
Hartree 722.92614 1647.95622 669.12251 -53.80557 -47.36015 -489.80503
E(xc) -204.73126 -203.67315 -204.80208 -0.06601 -0.20577 -0.52488
Local -1256.82450 -3470.73370 -1108.58476 136.36426 130.72893 1169.27696
n-local 14.76348 16.08565 16.16731 -1.90588 -0.14081 0.58810
augment 8.14934 5.85896 8.25869 0.59479 0.45265 0.43948
Kinetic 763.78553 708.83564 769.24290 9.35382 7.09236 11.16884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.9940227 -3.7010190 0.3354578 2.7958774 -1.0804395 -2.1949937
in kB -1.5926007 -5.9296888 0.5374629 4.4794913 -1.7310558 -3.5167692
external PRESSURE = -2.3282755 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
-----------------------------------------------------------------------------------------------
-.458E+02 0.204E+03 0.656E+02 0.498E+02 -.225E+03 -.741E+02 -.427E+01 0.202E+02 0.848E+01 -.605E-03 0.107E-04 0.527E-03
-.591E+02 -.380E+02 0.143E+03 0.487E+02 0.349E+02 -.152E+03 0.103E+02 0.288E+01 0.812E+01 -.464E-05 0.369E-03 0.311E-04
0.470E+02 0.614E+02 -.160E+03 -.357E+02 -.633E+02 0.169E+03 -.115E+02 0.209E+01 -.890E+01 -.775E-03 0.621E-03 0.999E-03
0.561E+02 -.138E+03 -.506E+01 -.373E+02 0.120E+03 -.806E+01 -.188E+02 0.176E+02 0.131E+02 -.126E-02 0.287E-03 0.145E-02
0.120E+03 0.148E+03 -.178E+02 -.122E+03 -.149E+03 0.175E+02 0.215E+01 0.192E+01 0.401E+00 -.462E-03 0.266E-03 0.544E-03
-.175E+03 0.531E+02 0.464E+02 0.178E+03 -.563E+02 -.451E+02 -.365E+01 0.321E+01 -.127E+01 0.131E-03 0.145E-03 0.935E-04
0.111E+03 -.570E+02 -.157E+03 -.113E+03 0.588E+02 0.159E+03 0.159E+01 -.211E+01 -.166E+01 -.504E-03 -.233E-03 0.937E-03
-.484E+02 -.142E+03 0.628E+02 0.516E+02 0.148E+03 -.638E+02 -.326E+01 -.572E+01 0.109E+01 -.125E-03 0.363E-03 -.540E-04
0.104E+02 0.417E+02 -.301E+02 -.104E+02 -.444E+02 0.323E+02 0.540E-01 0.252E+01 -.202E+01 -.664E-04 -.667E-05 0.580E-04
0.464E+02 0.170E+02 0.261E+02 -.491E+02 -.170E+02 -.282E+02 0.257E+01 0.336E-01 0.194E+01 -.260E-04 0.472E-04 0.817E-04
-.335E+02 0.249E+02 0.366E+02 0.349E+02 -.263E+02 -.392E+02 -.148E+01 0.171E+01 0.227E+01 0.861E-05 0.385E-04 -.161E-04
-.467E+02 0.574E+01 -.277E+02 0.489E+02 -.534E+01 0.303E+02 -.212E+01 -.155E-01 -.238E+01 0.549E-04 0.583E-04 0.860E-04
0.503E+02 -.649E+01 -.156E+02 -.532E+02 0.651E+01 0.158E+02 0.308E+01 -.175E-01 -.126E+00 0.934E-04 0.340E-04 0.925E-04
-.713E+01 -.170E+02 -.491E+02 0.833E+01 0.177E+02 0.517E+02 -.131E+01 -.856E+00 -.271E+01 -.117E-03 -.631E-05 -.180E-04
0.194E+02 -.380E+02 0.250E+02 -.214E+02 0.394E+02 -.257E+02 0.223E+01 -.167E+01 0.127E+00 -.454E-05 0.182E-04 -.206E-04
-.181E+02 -.240E+02 0.394E+02 0.197E+02 0.249E+02 -.423E+02 -.973E+00 -.998E+00 0.280E+01 -.708E-04 -.979E-05 -.960E-05
-.347E+02 -.289E+02 -.244E+02 0.364E+02 0.299E+02 0.269E+02 -.139E+01 -.875E+00 -.266E+01 -.454E-04 0.706E-05 0.416E-04
0.328E+02 -.985E+02 0.217E+02 -.346E+02 0.106E+03 -.241E+02 0.155E+01 -.763E+01 0.271E+01 -.197E-03 0.462E-03 -.183E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.323E+02 -.193E+02 0.213E-13 -.142E-13 0.178E-13 -.253E+02 0.323E+02 0.193E+02 -.397E-02 0.247E-02 0.481E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70316 2.30143 4.82933 -0.223735 -0.354119 -0.054493
5.26058 4.77493 3.98675 -0.031673 -0.275545 -0.177147
3.33695 3.73233 6.58206 -0.192918 0.227071 0.466087
3.33549 6.17568 5.77371 -0.047143 0.096204 -0.003417
3.33244 2.35143 5.71080 -0.104903 0.137514 0.072846
5.90219 3.31199 4.37314 0.038653 0.020787 0.012569
2.78681 5.22568 6.97968 -0.219038 -0.319042 0.501942
5.18338 6.42675 4.03129 -0.112094 0.592063 0.113266
3.30773 1.19634 6.63016 0.044080 -0.166163 0.124515
2.15421 2.33334 4.82039 -0.176728 -0.027218 -0.181013
6.57881 2.56753 3.28499 -0.034676 0.328861 -0.419078
6.88132 3.36343 5.48251 0.078665 0.381788 0.221037
1.28710 5.23686 7.04270 0.156245 -0.002575 0.017888
3.40407 5.63124 8.28251 -0.118094 -0.126062 -0.110956
3.92771 7.28155 4.03269 0.214430 -0.335778 -0.563237
5.70039 6.88015 2.71970 0.589115 -0.046672 -0.119642
5.88640 6.85498 5.27064 0.354205 0.140043 -0.228692
3.13210 7.07955 5.47750 -0.214391 -0.271156 0.327525
-----------------------------------------------------------------------------------
total drift: 0.006263 0.006355 -0.010908
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6644939886 eV
energy without entropy= -89.6938834137 energy(sigma->0) = -89.67429046
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.980 0.006 4.225
2 1.230 2.974 0.004 4.209
3 1.232 2.987 0.004 4.223
4 1.241 2.979 0.009 4.229
5 0.674 0.974 0.319 1.967
6 0.670 0.963 0.312 1.946
7 0.671 0.962 0.309 1.942
8 0.679 0.955 0.211 1.845
9 0.154 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.149 0.006 0.000 0.155
--------------------------------------------------
tot 9.16 15.79 1.17 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 164.071
User time (sec): 163.119
System time (sec): 0.952
Elapsed time (sec): 164.281
Maximum memory used (kb): 889596.
Average memory used (kb): N/A
Minor page faults: 166336
Major page faults: 0
Voluntary context switches: 6307