iterations/neb0_image03_iter170_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 04:25:04
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 0.460 0.260 0.494- 5 1.64 6 1.64
2 0.529 0.493 0.374- 6 1.64 8 1.65
3 0.309 0.350 0.700- 5 1.64 7 1.65
4 0.325 0.608 0.616- 18 0.97 7 1.67
5 0.325 0.236 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.262 0.505 0.731- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.557 0.656 0.364- 15 1.48 17 1.48 16 1.49 2 1.65
9 0.338 0.102 0.648- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.114 0.516 0.727- 7 1.49
14 0.320 0.538 0.864- 7 1.48
15 0.431 0.724 0.327- 8 1.48
16 0.660 0.680 0.260- 8 1.49
17 0.607 0.708 0.494- 8 1.48
18 0.260 0.661 0.567- 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)
0.459957180 0.259902920 0.493507230
0.528701310 0.493082440 0.373510180
0.308502210 0.349728680 0.699590560
0.324841000 0.608453090 0.616391460
0.324781770 0.235571510 0.583031670
0.582367820 0.350001590 0.432003590
0.262307030 0.504718230 0.731367400
0.557118160 0.655554980 0.364377170
0.338129390 0.102264950 0.648486740
0.206432130 0.239679490 0.491917960
0.640197430 0.272125700 0.319001270
0.684084790 0.374617280 0.539444280
0.113832640 0.516174340 0.726932840
0.320397100 0.537617880 0.863737020
0.431116460 0.723750390 0.327163720
0.659925880 0.680494080 0.259980410
0.607472210 0.707712990 0.493681760
0.259921700 0.661067520 0.566932560
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)
0.45995718 0.25990292 0.49350723
0.52870131 0.49308244 0.37351018
0.30850221 0.34972868 0.69959056
0.32484100 0.60845309 0.61639146
0.32478177 0.23557151 0.58303167
0.58236782 0.35000159 0.43200359
0.26230703 0.50471823 0.73136740
0.55711816 0.65555498 0.36437717
0.33812939 0.10226495 0.64848674
0.20643213 0.23967949 0.49191796
0.64019743 0.27212570 0.31900127
0.68408479 0.37461728 0.53944428
0.11383264 0.51617434 0.72693284
0.32039710 0.53761788 0.86373702
0.43111646 0.72375039 0.32716372
0.65992588 0.68049408 0.25998041
0.60747221 0.70771299 0.49368176
0.25992170 0.66106752 0.56693256
position of ions in cartesian coordinates (Angst):
4.59957180 2.59902920 4.93507230
5.28701310 4.93082440 3.73510180
3.08502210 3.49728680 6.99590560
3.24841000 6.08453090 6.16391460
3.24781770 2.35571510 5.83031670
5.82367820 3.50001590 4.32003590
2.62307030 5.04718230 7.31367400
5.57118160 6.55554980 3.64377170
3.38129390 1.02264950 6.48486740
2.06432130 2.39679490 4.91917960
6.40197430 2.72125700 3.19001270
6.84084790 3.74617280 5.39444280
1.13832640 5.16174340 7.26932840
3.20397100 5.37617880 8.63737020
4.31116460 7.23750390 3.27163720
6.59925880 6.80494080 2.59980410
6.07472210 7.07712990 4.93681760
2.59921700 6.61067520 5.66932560
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
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) : 0.3640818E+03 (-0.1432123E+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 = 881.74703728
-Hartree energ DENC = -2676.85303067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744798
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00327304
eigenvalues EBANDS = -273.33119187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.08180766 eV
energy without entropy = 364.08508071 energy(sigma->0) = 364.08289868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3640327E+03 (-0.3538268E+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 = 881.74703728
-Hartree energ DENC = -2676.85303067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744798
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00395030
eigenvalues EBANDS = -637.37111464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.04910824 eV
energy without entropy = 0.04515793 energy(sigma->0) = 0.04779147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9622171E+02 (-0.9591886E+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 = 881.74703728
-Hartree energ DENC = -2676.85303067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744798
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02286794
eigenvalues EBANDS = -733.61173943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.17259891 eV
energy without entropy = -96.19546686 energy(sigma->0) = -96.18022156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4076569E+01 (-0.4066470E+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 = 881.74703728
-Hartree energ DENC = -2676.85303067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744798
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02537705
eigenvalues EBANDS = -737.69081733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24916771 eV
energy without entropy = -100.27454476 energy(sigma->0) = -100.25762673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8024797E-01 (-0.8021568E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6696199 magnetization
Broyden mixing:
rms(total) = 0.22186E+01 rms(broyden)= 0.22176E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2676.85303067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79744798
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02503063
eigenvalues EBANDS = -737.77071889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32941568 eV
energy without entropy = -100.35444631 energy(sigma->0) = -100.33775922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8615681E+01 (-0.3096361E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1087544 magnetization
Broyden mixing:
rms(total) = 0.11664E+01 rms(broyden)= 0.11660E+01
rms(prec ) = 0.13020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
1.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2780.26773478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54282945
PAW double counting = 3098.59670105 -3037.00609701
entropy T*S EENTRO = 0.03171456
eigenvalues EBANDS = -630.99333682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71373509 eV
energy without entropy = -91.74544964 energy(sigma->0) = -91.72430660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8373982E+00 (-0.1836814E+00)
number of electron 50.0000106 magnetization
augmentation part 2.0211721 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.59296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
1.1377 1.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2807.16897893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65015437
PAW double counting = 4715.93415956 -4654.45415287
entropy T*S EENTRO = 0.03297235
eigenvalues EBANDS = -605.25267986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87633692 eV
energy without entropy = -90.90930927 energy(sigma->0) = -90.88732770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3972977E+00 (-0.5520669E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0429537 magnetization
Broyden mixing:
rms(total) = 0.16955E+00 rms(broyden)= 0.16952E+00
rms(prec ) = 0.23551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.1637 1.1050 1.1050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2822.72356800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89856222
PAW double counting = 5430.09217006 -5368.61427527
entropy T*S EENTRO = 0.02850712
eigenvalues EBANDS = -590.54262385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47903924 eV
energy without entropy = -90.50754637 energy(sigma->0) = -90.48854162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9912679E-01 (-0.1254289E-01)
number of electron 50.0000105 magnetization
augmentation part 2.0471044 magnetization
Broyden mixing:
rms(total) = 0.45385E-01 rms(broyden)= 0.45358E-01
rms(prec ) = 0.93275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4752
2.3491 1.1349 1.1349 1.2819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2838.62580533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90348754
PAW double counting = 5714.55571873 -5653.13015622
entropy T*S EENTRO = 0.02340870
eigenvalues EBANDS = -575.48875434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37991245 eV
energy without entropy = -90.40332115 energy(sigma->0) = -90.38771535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8318411E-02 (-0.5766454E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0367958 magnetization
Broyden mixing:
rms(total) = 0.37158E-01 rms(broyden)= 0.37139E-01
rms(prec ) = 0.65793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4622
2.0101 2.0101 0.9585 1.1660 1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2846.40158360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24455960
PAW double counting = 5752.47521509 -5691.06444859
entropy T*S EENTRO = 0.02034686
eigenvalues EBANDS = -568.02787187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37159404 eV
energy without entropy = -90.39194090 energy(sigma->0) = -90.37837633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3420122E-02 (-0.1497574E-02)
number of electron 50.0000105 magnetization
augmentation part 2.0435539 magnetization
Broyden mixing:
rms(total) = 0.15056E-01 rms(broyden)= 0.15043E-01
rms(prec ) = 0.40463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5089
2.5970 2.1067 1.0041 1.1288 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2847.53857689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18556423
PAW double counting = 5695.95727370 -5634.50823743
entropy T*S EENTRO = 0.02009226
eigenvalues EBANDS = -566.87331851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37501416 eV
energy without entropy = -90.39510642 energy(sigma->0) = -90.38171158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1286525E-02 (-0.6776725E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0422569 magnetization
Broyden mixing:
rms(total) = 0.15110E-01 rms(broyden)= 0.15105E-01
rms(prec ) = 0.28253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.7928 2.4738 0.8836 1.1428 1.1428 1.0795 1.0795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2851.66169720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33315385
PAW double counting = 5707.68094020 -5646.23012906
entropy T*S EENTRO = 0.01819667
eigenvalues EBANDS = -562.89895361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37630069 eV
energy without entropy = -90.39449735 energy(sigma->0) = -90.38236624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3159307E-02 (-0.7658709E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0385446 magnetization
Broyden mixing:
rms(total) = 0.10581E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.19243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.9531 2.5389 1.2605 1.2605 1.1379 0.9541 1.0120 1.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2853.27278030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35638413
PAW double counting = 5699.59509361 -5638.14158297
entropy T*S EENTRO = 0.01624572
eigenvalues EBANDS = -561.31500866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37945999 eV
energy without entropy = -90.39570571 energy(sigma->0) = -90.38487523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3536129E-02 (-0.2174651E-03)
number of electron 50.0000105 magnetization
augmentation part 2.0398392 magnetization
Broyden mixing:
rms(total) = 0.87785E-02 rms(broyden)= 0.87763E-02
rms(prec ) = 0.13629E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6433
3.8301 2.3876 2.3876 1.1893 1.1893 0.9797 0.9016 0.9622 0.9622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.02986779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35751771
PAW double counting = 5696.22218465 -5634.75967468
entropy T*S EENTRO = 0.01534597
eigenvalues EBANDS = -560.57069045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38299612 eV
energy without entropy = -90.39834209 energy(sigma->0) = -90.38811145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2005562E-02 (-0.6189385E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0394752 magnetization
Broyden mixing:
rms(total) = 0.46576E-02 rms(broyden)= 0.46564E-02
rms(prec ) = 0.79087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7789
5.2492 2.7329 2.2597 1.0444 1.0444 1.1528 1.1528 1.2446 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.74330156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37363372
PAW double counting = 5696.91382498 -5635.45307449
entropy T*S EENTRO = 0.01503559
eigenvalues EBANDS = -559.87330840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38500168 eV
energy without entropy = -90.40003727 energy(sigma->0) = -90.39001355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1967627E-02 (-0.6820445E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0405150 magnetization
Broyden mixing:
rms(total) = 0.26277E-02 rms(broyden)= 0.26234E-02
rms(prec ) = 0.44741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7836
5.8056 2.8046 2.3309 1.0688 1.0688 1.1845 1.1845 1.1854 1.1854 0.9008
0.9008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.64971774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35497137
PAW double counting = 5694.65378834 -5633.19079409
entropy T*S EENTRO = 0.01499456
eigenvalues EBANDS = -559.95240024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38696931 eV
energy without entropy = -90.40196387 energy(sigma->0) = -90.39196750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9481989E-03 (-0.9539099E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0404459 magnetization
Broyden mixing:
rms(total) = 0.15728E-02 rms(broyden)= 0.15724E-02
rms(prec ) = 0.27311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
6.4747 3.2121 2.4495 2.1481 1.5058 1.0743 1.0743 1.1521 1.1521 0.9312
0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.72098045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35557791
PAW double counting = 5696.12750106 -5634.66509876
entropy T*S EENTRO = 0.01481531
eigenvalues EBANDS = -559.88192106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38791751 eV
energy without entropy = -90.40273282 energy(sigma->0) = -90.39285595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) :-0.8645171E-03 (-0.2333407E-04)
number of electron 50.0000105 magnetization
augmentation part 2.0402344 magnetization
Broyden mixing:
rms(total) = 0.14466E-02 rms(broyden)= 0.14454E-02
rms(prec ) = 0.19330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8854
6.8312 3.5488 2.5603 2.1135 1.1181 1.1181 1.0039 1.0039 1.1238 1.1238
1.1463 0.8849 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.69285227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35208991
PAW double counting = 5697.18854687 -5635.72652320
entropy T*S EENTRO = 0.01467284
eigenvalues EBANDS = -559.90690467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38878203 eV
energy without entropy = -90.40345487 energy(sigma->0) = -90.39367297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.6716052E-04 (-0.2009846E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0402827 magnetization
Broyden mixing:
rms(total) = 0.56831E-03 rms(broyden)= 0.56803E-03
rms(prec ) = 0.91813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
7.3239 4.0223 2.5640 2.2274 1.2156 1.2156 1.0529 1.0529 1.2903 1.1576
1.1576 0.9247 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.67623165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35121754
PAW double counting = 5697.52278504 -5636.06089570
entropy T*S EENTRO = 0.01472016
eigenvalues EBANDS = -559.92263306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38884919 eV
energy without entropy = -90.40356935 energy(sigma->0) = -90.39375591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1189093E-03 (-0.3675177E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0402878 magnetization
Broyden mixing:
rms(total) = 0.79583E-03 rms(broyden)= 0.79527E-03
rms(prec ) = 0.10455E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
7.4521 4.2335 2.6255 2.4306 1.6789 1.1195 1.1195 1.1627 1.1627 0.9575
0.9575 1.1177 0.9178 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.66826506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35066951
PAW double counting = 5697.64910185 -5636.18726276
entropy T*S EENTRO = 0.01472457
eigenvalues EBANDS = -559.93012467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38896810 eV
energy without entropy = -90.40369267 energy(sigma->0) = -90.39387629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5140541E-04 (-0.5890623E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0402396 magnetization
Broyden mixing:
rms(total) = 0.48725E-03 rms(broyden)= 0.48721E-03
rms(prec ) = 0.65493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.8405 4.5213 2.8214 2.4076 1.8885 1.1596 1.1596 1.0372 1.0372 1.2976
1.1682 1.1682 0.8931 0.8931 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.67372513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35118458
PAW double counting = 5697.43387874 -5635.97214861
entropy T*S EENTRO = 0.01468936
eigenvalues EBANDS = -559.92508691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38901950 eV
energy without entropy = -90.40370886 energy(sigma->0) = -90.39391596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2472674E-04 (-0.1797514E-05)
number of electron 50.0000105 magnetization
augmentation part 2.0401897 magnetization
Broyden mixing:
rms(total) = 0.56402E-03 rms(broyden)= 0.56341E-03
rms(prec ) = 0.73187E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9057
7.9607 4.6910 2.7620 2.2661 1.7705 1.7705 1.1568 1.1568 1.1530 1.1530
1.0077 1.0077 0.9698 0.9353 0.9353 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.67219819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35137459
PAW double counting = 5697.23418940 -5635.77245877
entropy T*S EENTRO = 0.01464642
eigenvalues EBANDS = -559.92678617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38904423 eV
energy without entropy = -90.40369065 energy(sigma->0) = -90.39392637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1199459E-04 (-0.4289192E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0402372 magnetization
Broyden mixing:
rms(total) = 0.49978E-03 rms(broyden)= 0.49975E-03
rms(prec ) = 0.63315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9090
8.0449 4.9610 2.7701 2.5688 2.2548 0.9929 0.9929 1.0731 1.0731 1.1849
1.1849 1.2323 1.2323 1.0648 1.0648 0.9003 0.9003 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.65971472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35086181
PAW double counting = 5697.00851068 -5635.54661272
entropy T*S EENTRO = 0.01465113
eigenvalues EBANDS = -559.93894089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38905622 eV
energy without entropy = -90.40370736 energy(sigma->0) = -90.39393993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3862867E-05 (-0.1685358E-06)
number of electron 50.0000105 magnetization
augmentation part 2.0402372 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 881.74703728
-Hartree energ DENC = -2854.65768544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35080379
PAW double counting = 5696.97174581 -5635.50981730
entropy T*S EENTRO = 0.01465875
eigenvalues EBANDS = -559.94095418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38906009 eV
energy without entropy = -90.40371884 energy(sigma->0) = -90.39394634
--------------------------------------------------------------------------------------------------------
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 -79.5991 2 -79.5193 3 -79.6601 4 -79.6840 5 -93.0677
6 -93.0015 7 -93.0844 8 -92.5976 9 -39.5847 10 -39.5462
11 -39.4834 12 -39.5001 13 -39.7588 14 -39.6889 15 -39.7067
16 -39.5518 17 -39.5617 18 -44.0364
E-fermi : -5.6810 XC(G=0): -2.6596 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2157 2.00000
2 -23.9194 2.00000
3 -23.6085 2.00000
4 -23.2678 2.00000
5 -14.0272 2.00000
6 -13.2965 2.00000
7 -12.4708 2.00000
8 -11.4853 2.00000
9 -10.4413 2.00000
10 -9.9465 2.00000
11 -9.3611 2.00000
12 -9.1866 2.00000
13 -8.9758 2.00000
14 -8.7286 2.00000
15 -8.2060 2.00000
16 -8.0571 2.00000
17 -7.7965 2.00000
18 -7.5225 2.00000
19 -7.2347 2.00000
20 -6.9418 2.00000
21 -6.6526 2.00000
22 -6.3710 2.00001
23 -6.2907 2.00014
24 -6.1108 2.00958
25 -5.8441 1.98797
26 -0.0893 0.00000
27 0.2337 0.00000
28 0.5304 0.00000
29 0.6674 0.00000
30 0.7275 0.00000
31 1.1542 0.00000
32 1.4470 0.00000
33 1.5167 0.00000
34 1.6537 0.00000
35 1.6751 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9199 2.00000
3 -23.6090 2.00000
4 -23.2683 2.00000
5 -14.0274 2.00000
6 -13.2969 2.00000
7 -12.4712 2.00000
8 -11.4858 2.00000
9 -10.4400 2.00000
10 -9.9478 2.00000
11 -9.3631 2.00000
12 -9.1865 2.00000
13 -8.9749 2.00000
14 -8.7295 2.00000
15 -8.2066 2.00000
16 -8.0575 2.00000
17 -7.7971 2.00000
18 -7.5225 2.00000
19 -7.2365 2.00000
20 -6.9431 2.00000
21 -6.6533 2.00000
22 -6.3730 2.00001
23 -6.2917 2.00014
24 -6.1079 2.01011
25 -5.8486 1.99831
26 0.0474 0.00000
27 0.2932 0.00000
28 0.5054 0.00000
29 0.6083 0.00000
30 0.7352 0.00000
31 0.9567 0.00000
32 1.2976 0.00000
33 1.4365 0.00000
34 1.6605 0.00000
35 1.7472 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9200 2.00000
3 -23.6090 2.00000
4 -23.2682 2.00000
5 -14.0270 2.00000
6 -13.2968 2.00000
7 -12.4723 2.00000
8 -11.4859 2.00000
9 -10.4382 2.00000
10 -9.9475 2.00000
11 -9.3639 2.00000
12 -9.1898 2.00000
13 -8.9739 2.00000
14 -8.7265 2.00000
15 -8.2068 2.00000
16 -8.0597 2.00000
17 -7.7996 2.00000
18 -7.5237 2.00000
19 -7.2340 2.00000
20 -6.9453 2.00000
21 -6.6510 2.00000
22 -6.3716 2.00001
23 -6.2867 2.00016
24 -6.1145 2.00896
25 -5.8421 1.98286
26 -0.0508 0.00000
27 0.2735 0.00000
28 0.4795 0.00000
29 0.6770 0.00000
30 0.9179 0.00000
31 1.0423 0.00000
32 1.1142 0.00000
33 1.5543 0.00000
34 1.6379 0.00000
35 1.7032 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2163 2.00000
2 -23.9199 2.00000
3 -23.6090 2.00000
4 -23.2682 2.00000
5 -14.0275 2.00000
6 -13.2965 2.00000
7 -12.4714 2.00000
8 -11.4859 2.00000
9 -10.4411 2.00000
10 -9.9470 2.00000
11 -9.3621 2.00000
12 -9.1877 2.00000
13 -8.9743 2.00000
14 -8.7307 2.00000
15 -8.2038 2.00000
16 -8.0599 2.00000
17 -7.7969 2.00000
18 -7.5230 2.00000
19 -7.2371 2.00000
20 -6.9421 2.00000
21 -6.6517 2.00000
22 -6.3718 2.00001
23 -6.2920 2.00014
24 -6.1118 2.00942
25 -5.8449 1.98989
26 -0.0439 0.00000
27 0.2489 0.00000
28 0.5124 0.00000
29 0.6886 0.00000
30 0.7506 0.00000
31 1.0964 0.00000
32 1.2780 0.00000
33 1.4949 0.00000
34 1.5256 0.00000
35 1.7494 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9199 2.00000
3 -23.6090 2.00000
4 -23.2683 2.00000
5 -14.0271 2.00000
6 -13.2967 2.00000
7 -12.4723 2.00000
8 -11.4862 2.00000
9 -10.4367 2.00000
10 -9.9483 2.00000
11 -9.3655 2.00000
12 -9.1892 2.00000
13 -8.9724 2.00000
14 -8.7269 2.00000
15 -8.2070 2.00000
16 -8.0597 2.00000
17 -7.7997 2.00000
18 -7.5232 2.00000
19 -7.2348 2.00000
20 -6.9457 2.00000
21 -6.6509 2.00000
22 -6.3726 2.00001
23 -6.2871 2.00016
24 -6.1107 2.00961
25 -5.8457 1.99174
26 0.0645 0.00000
27 0.3170 0.00000
28 0.5637 0.00000
29 0.5909 0.00000
30 0.8169 0.00000
31 1.0360 0.00000
32 1.1659 0.00000
33 1.3580 0.00000
34 1.4526 0.00000
35 1.6747 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2161 2.00000
2 -23.9198 2.00000
3 -23.6091 2.00000
4 -23.2683 2.00000
5 -14.0271 2.00000
6 -13.2965 2.00000
7 -12.4725 2.00000
8 -11.4860 2.00000
9 -10.4378 2.00000
10 -9.9476 2.00000
11 -9.3644 2.00000
12 -9.1904 2.00000
13 -8.9717 2.00000
14 -8.7281 2.00000
15 -8.2040 2.00000
16 -8.0619 2.00000
17 -7.7994 2.00000
18 -7.5237 2.00000
19 -7.2356 2.00000
20 -6.9447 2.00000
21 -6.6495 2.00000
22 -6.3718 2.00001
23 -6.2875 2.00016
24 -6.1147 2.00894
25 -5.8420 1.98269
26 -0.0406 0.00000
27 0.2835 0.00000
28 0.5419 0.00000
29 0.7067 0.00000
30 0.8375 0.00000
31 1.0622 0.00000
32 1.2583 0.00000
33 1.3947 0.00000
34 1.5471 0.00000
35 1.6257 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2162 2.00000
2 -23.9199 2.00000
3 -23.6089 2.00000
4 -23.2683 2.00000
5 -14.0275 2.00000
6 -13.2965 2.00000
7 -12.4715 2.00000
8 -11.4859 2.00000
9 -10.4396 2.00000
10 -9.9479 2.00000
11 -9.3635 2.00000
12 -9.1871 2.00000
13 -8.9729 2.00000
14 -8.7310 2.00000
15 -8.2039 2.00000
16 -8.0598 2.00000
17 -7.7969 2.00000
18 -7.5223 2.00000
19 -7.2380 2.00000
20 -6.9425 2.00000
21 -6.6519 2.00000
22 -6.3731 2.00001
23 -6.2924 2.00014
24 -6.1078 2.01012
25 -5.8486 1.99845
26 0.0507 0.00000
27 0.3049 0.00000
28 0.5459 0.00000
29 0.6511 0.00000
30 0.8203 0.00000
31 1.0102 0.00000
32 1.2311 0.00000
33 1.3930 0.00000
34 1.4780 0.00000
35 1.6693 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2157 2.00000
2 -23.9195 2.00000
3 -23.6086 2.00000
4 -23.2678 2.00000
5 -14.0270 2.00000
6 -13.2962 2.00000
7 -12.4723 2.00000
8 -11.4857 2.00000
9 -10.4360 2.00000
10 -9.9482 2.00000
11 -9.3656 2.00000
12 -9.1894 2.00000
13 -8.9701 2.00000
14 -8.7280 2.00000
15 -8.2036 2.00000
16 -8.0615 2.00000
17 -7.7992 2.00000
18 -7.5223 2.00000
19 -7.2360 2.00000
20 -6.9446 2.00000
21 -6.6490 2.00000
22 -6.3723 2.00001
23 -6.2874 2.00016
24 -6.1103 2.00968
25 -5.8451 1.99040
26 0.0588 0.00000
27 0.3239 0.00000
28 0.5876 0.00000
29 0.6150 0.00000
30 0.9148 0.00000
31 1.0913 0.00000
32 1.2076 0.00000
33 1.3718 0.00000
34 1.3898 0.00000
35 1.7016 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
13.668 -16.746 -0.032 -0.014 0.006 0.041 0.017 -0.008
-16.746 20.548 0.041 0.018 -0.008 -0.052 -0.022 0.010
-0.032 0.041 -10.232 0.026 -0.049 12.636 -0.035 0.065
-0.014 0.018 0.026 -10.239 0.067 -0.035 12.646 -0.090
0.006 -0.008 -0.049 0.067 -10.314 0.065 -0.090 12.746
0.041 -0.052 12.636 -0.035 0.065 -15.524 0.047 -0.088
0.017 -0.022 -0.035 12.646 -0.090 0.047 -15.537 0.121
-0.008 0.010 0.065 -0.090 12.746 -0.088 0.121 -15.671
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.111 0.047 -0.022 0.044 0.019 -0.009
0.580 0.139 0.105 0.045 -0.021 0.020 0.009 -0.004
0.111 0.105 2.279 -0.054 0.097 0.286 -0.036 0.067
0.047 0.045 -0.054 2.308 -0.134 -0.036 0.298 -0.092
-0.022 -0.021 0.097 -0.134 2.448 0.066 -0.092 0.398
0.044 0.020 0.286 -0.036 0.066 0.040 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.398 0.019 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -88.20111 938.96164 30.98444 20.15069 -154.64811 -618.70021
Hartree 671.39147 1379.44254 803.82346 13.56958 -77.12077 -459.66681
E(xc) -204.17913 -203.49800 -204.30516 -0.01733 -0.26555 -0.27183
Local -1165.24174 -2873.58391 -1423.39441 -38.52064 218.68911 1072.32326
n-local 15.80997 16.66296 16.86080 -0.57325 -0.20839 0.83749
augment 7.49536 6.55480 7.69128 0.42721 0.72279 -0.04580
Kinetic 752.36640 724.43154 757.78377 4.75016 13.19082 5.44531
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0257119 -3.4953830 -3.0227752 -0.2135806 0.3599057 -0.0785941
in kB -4.8477271 -5.6002234 -4.8430219 -0.3421940 0.5766328 -0.1259217
external PRESSURE = -5.0969908 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.161E+03 0.529E+02 0.456E+02 -.174E+03 -.586E+02 -.265E+01 0.133E+02 0.564E+01 -.913E-03 0.287E-03 0.275E-03
-.153E+02 -.404E+02 0.130E+03 -.827E+00 0.371E+02 -.140E+03 0.161E+02 0.332E+01 0.991E+01 -.118E-02 0.735E-04 -.354E-03
0.487E+02 0.821E+02 -.163E+03 -.426E+02 -.895E+02 0.180E+03 -.617E+01 0.765E+01 -.169E+02 -.991E-03 0.862E-03 -.174E-03
-.992E+01 -.154E+03 -.440E+01 0.481E+02 0.152E+03 0.350E+01 -.383E+02 0.175E+01 0.112E+01 -.909E-03 0.254E-03 0.773E-03
0.989E+02 0.146E+03 0.454E+01 -.101E+03 -.148E+03 -.523E+01 0.250E+01 0.230E+01 0.494E+00 -.601E-03 -.790E-03 -.378E-03
-.157E+03 0.635E+02 0.330E+02 0.161E+03 -.641E+02 -.335E+02 -.386E+01 0.514E+00 0.521E+00 -.372E-03 0.161E-02 -.585E-03
0.970E+02 -.574E+02 -.136E+03 -.992E+02 0.592E+02 0.138E+03 0.240E+01 -.178E+01 -.228E+01 -.691E-03 0.139E-02 0.536E-03
-.491E+02 -.142E+03 0.495E+02 0.503E+02 0.145E+03 -.495E+02 -.120E+01 -.365E+01 0.588E-01 -.696E-03 -.136E-02 0.156E-03
0.465E+01 0.455E+02 -.203E+02 -.437E+01 -.482E+02 0.217E+02 -.297E+00 0.284E+01 -.138E+01 -.116E-03 -.106E-03 0.355E-04
0.442E+02 0.154E+02 0.274E+02 -.466E+02 -.153E+02 -.292E+02 0.246E+01 -.761E-01 0.191E+01 -.205E-04 0.217E-04 0.498E-04
-.296E+02 0.279E+02 0.362E+02 0.308E+02 -.295E+02 -.386E+02 -.122E+01 0.165E+01 0.241E+01 -.678E-04 0.138E-03 0.385E-05
-.450E+02 0.126E+01 -.265E+02 0.470E+02 -.777E+00 0.287E+02 -.209E+01 -.492E+00 -.221E+01 0.262E-04 0.102E-03 0.404E-04
0.497E+02 -.850E+01 -.123E+02 -.529E+02 0.870E+01 0.123E+02 0.312E+01 -.228E+00 0.896E-01 0.633E-04 0.100E-03 0.491E-04
-.670E+01 -.152E+02 -.471E+02 0.796E+01 0.159E+02 0.500E+02 -.128E+01 -.709E+00 -.288E+01 -.109E-03 0.117E-03 -.885E-07
0.242E+02 -.303E+02 0.213E+02 -.270E+02 0.318E+02 -.221E+02 0.268E+01 -.146E+01 0.805E+00 -.937E-04 -.121E-03 0.337E-04
-.299E+02 -.185E+02 0.302E+02 0.321E+02 0.191E+02 -.325E+02 -.216E+01 -.522E+00 0.219E+01 -.109E-03 -.120E-03 -.165E-05
-.246E+02 -.285E+02 -.238E+02 0.257E+02 0.297E+02 0.267E+02 -.105E+01 -.111E+01 -.277E+01 -.128E-03 -.821E-04 0.471E-04
0.679E+02 -.662E+02 0.468E+02 -.732E+02 0.708E+02 -.512E+02 0.535E+01 -.460E+01 0.434E+01 -.128E-03 0.408E-04 0.680E-04
-----------------------------------------------------------------------------------------------
0.257E+02 -.187E+02 -.107E+01 0.142E-13 -.114E-12 -.853E-13 -.257E+02 0.187E+02 0.107E+01 -.704E-02 0.241E-02 0.576E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59957 2.59903 4.93507 0.004888 0.077735 -0.019502
5.28701 4.93082 3.73510 -0.032551 0.020945 -0.021342
3.08502 3.49729 6.99591 -0.058231 0.202287 0.111720
3.24841 6.08453 6.16391 -0.126570 -0.100133 0.220026
3.24782 2.35572 5.83032 0.038985 -0.126509 -0.194718
5.82368 3.50002 4.32004 0.109167 -0.134819 0.059222
2.62307 5.04718 7.31367 0.197159 0.002888 -0.293533
5.57118 6.55555 3.64377 0.059161 -0.206210 0.059466
3.38129 1.02265 6.48487 -0.020502 0.114195 0.014064
2.06432 2.39679 4.91918 0.036062 0.007469 0.038266
6.40197 2.72126 3.19001 -0.005626 0.002836 0.042874
6.84085 3.74617 5.39444 -0.102529 -0.006466 -0.076775
1.13833 5.16174 7.26933 -0.061075 -0.025513 0.074467
3.20397 5.37618 8.63737 -0.023428 0.027369 0.022952
4.31116 7.23750 3.27164 -0.164748 0.069058 -0.041874
6.59926 6.80494 2.59980 0.059587 0.049120 -0.125169
6.07472 7.07713 4.93682 0.044062 0.065924 0.144545
2.59922 6.61068 5.66933 0.046191 -0.040177 -0.014689
-----------------------------------------------------------------------------------
total drift: 0.017460 0.008014 -0.000292
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3890600861 eV
energy without entropy= -90.4037188411 energy(sigma->0) = -90.39394634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.237 2.973 0.005 4.214
4 1.245 2.940 0.010 4.195
5 0.670 0.955 0.309 1.934
6 0.668 0.956 0.311 1.935
7 0.675 0.955 0.292 1.921
8 0.688 0.983 0.204 1.876
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 160.673
User time (sec): 159.817
System time (sec): 0.856
Elapsed time (sec): 160.729
Maximum memory used (kb): 890296.
Average memory used (kb): N/A
Minor page faults: 186267
Major page faults: 0
Voluntary context switches: 3221