./iterations/neb0_image04_iter276_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 09:23:08
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 0.468 0.261 0.492- 6 1.63 5 1.64
2 0.564 0.506 0.433- 6 1.63 8 1.64
3 0.280 0.351 0.667- 7 1.63 5 1.63
4 0.216 0.577 0.552- 18 0.97 7 1.65
5 0.326 0.230 0.567- 10 1.47 9 1.48 3 1.63 1 1.64
6 0.600 0.348 0.449- 12 1.49 11 1.49 1 1.63 2 1.63
7 0.235 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65
8 0.589 0.665 0.404- 16 1.49 17 1.49 15 1.49 2 1.64
9 0.344 0.109 0.650- 5 1.48
10 0.224 0.213 0.462- 5 1.47
11 0.650 0.296 0.319- 6 1.49
12 0.702 0.332 0.556- 6 1.49
13 0.107 0.502 0.778- 7 1.50
14 0.342 0.572 0.777- 7 1.49
15 0.468 0.742 0.447- 8 1.49
16 0.608 0.684 0.257- 8 1.49
17 0.708 0.713 0.479- 8 1.49
18 0.179 0.666 0.544- 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)
0.468161380 0.261234710 0.491556590
0.564032460 0.506246210 0.432963020
0.279542610 0.351093830 0.666661530
0.216095510 0.576576550 0.552081520
0.326265540 0.230284800 0.566921820
0.600182720 0.347691820 0.449468990
0.234554960 0.503987150 0.698835030
0.588643310 0.665438710 0.403564960
0.344130120 0.109347730 0.650243730
0.223516110 0.213364600 0.462477970
0.649936530 0.296248130 0.318735250
0.702428440 0.332121360 0.556491250
0.107235350 0.501750010 0.777704250
0.341868190 0.572280060 0.776613760
0.468015040 0.741642780 0.447110760
0.608424980 0.684419920 0.257341800
0.708224480 0.712966070 0.478676390
0.178828200 0.665823320 0.543609710
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)
0.46816138 0.26123471 0.49155659
0.56403246 0.50624621 0.43296302
0.27954261 0.35109383 0.66666153
0.21609551 0.57657655 0.55208152
0.32626554 0.23028480 0.56692182
0.60018272 0.34769182 0.44946899
0.23455496 0.50398715 0.69883503
0.58864331 0.66543871 0.40356496
0.34413012 0.10934773 0.65024373
0.22351611 0.21336460 0.46247797
0.64993653 0.29624813 0.31873525
0.70242844 0.33212136 0.55649125
0.10723535 0.50175001 0.77770425
0.34186819 0.57228006 0.77661376
0.46801504 0.74164278 0.44711076
0.60842498 0.68441992 0.25734180
0.70822448 0.71296607 0.47867639
0.17882820 0.66582332 0.54360971
position of ions in cartesian coordinates (Angst):
4.68161380 2.61234710 4.91556590
5.64032460 5.06246210 4.32963020
2.79542610 3.51093830 6.66661530
2.16095510 5.76576550 5.52081520
3.26265540 2.30284800 5.66921820
6.00182720 3.47691820 4.49468990
2.34554960 5.03987150 6.98835030
5.88643310 6.65438710 4.03564960
3.44130120 1.09347730 6.50243730
2.23516110 2.13364600 4.62477970
6.49936530 2.96248130 3.18735250
7.02428440 3.32121360 5.56491250
1.07235350 5.01750010 7.77704250
3.41868190 5.72280060 7.76613760
4.68015040 7.41642780 4.47110760
6.08424980 6.84419920 2.57341800
7.08224480 7.12966070 4.78676390
1.78828200 6.65823320 5.43609710
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1335
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3670070E+03 (-0.1431278E+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 = 861.79249161
-Hartree energ DENC = -2653.93039033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85052883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00823567
eigenvalues EBANDS = -273.43864867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.00703511 eV
energy without entropy = 366.99879944 energy(sigma->0) = 367.00428989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3659243E+03 (-0.3541851E+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 = 861.79249161
-Hartree energ DENC = -2653.93039033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85052883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306658
eigenvalues EBANDS = -639.35774480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.08276988 eV
energy without entropy = 1.07970330 energy(sigma->0) = 1.08174769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9722557E+02 (-0.9693497E+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 = 861.79249161
-Hartree energ DENC = -2653.93039033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85052883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631423
eigenvalues EBANDS = -736.60655917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.14279683 eV
energy without entropy = -96.16911106 energy(sigma->0) = -96.15156824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4281330E+01 (-0.4272003E+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 = 861.79249161
-Hartree energ DENC = -2653.93039033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85052883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661671
eigenvalues EBANDS = -740.88819200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42412718 eV
energy without entropy = -100.45074389 energy(sigma->0) = -100.43299942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8327930E-01 (-0.8324877E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6936579 magnetization
Broyden mixing:
rms(total) = 0.22515E+01 rms(broyden)= 0.22504E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2653.93039033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85052883
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665815
eigenvalues EBANDS = -740.97151273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50740647 eV
energy without entropy = -100.53406462 energy(sigma->0) = -100.51629252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8805125E+01 (-0.3154915E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1317969 magnetization
Broyden mixing:
rms(total) = 0.11803E+01 rms(broyden)= 0.11799E+01
rms(prec ) = 0.13182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1743
1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2758.88484495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66460204
PAW double counting = 3137.83612157 -3076.29382307
entropy T*S EENTRO = 0.02598520
eigenvalues EBANDS = -632.47796544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70228184 eV
energy without entropy = -91.72826704 energy(sigma->0) = -91.71094358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8680081E+00 (-0.1841223E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0444357 magnetization
Broyden mixing:
rms(total) = 0.48713E+00 rms(broyden)= 0.48702E+00
rms(prec ) = 0.59870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1220 1.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2786.10557627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81019698
PAW double counting = 4807.26827442 -4745.86453521
entropy T*S EENTRO = 0.02592441
eigenvalues EBANDS = -606.39620091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83427377 eV
energy without entropy = -90.86019818 energy(sigma->0) = -90.84291524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4100544E+00 (-0.5475302E-01)
number of electron 50.0000023 magnetization
augmentation part 2.0633385 magnetization
Broyden mixing:
rms(total) = 0.18319E+00 rms(broyden)= 0.18313E+00
rms(prec ) = 0.25288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3994
2.0801 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2801.80004225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.07866218
PAW double counting = 5534.05431712 -5472.66356772
entropy T*S EENTRO = 0.02573864
eigenvalues EBANDS = -591.54697010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42421934 eV
energy without entropy = -90.44995798 energy(sigma->0) = -90.43279888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9000850E-01 (-0.1529421E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0734555 magnetization
Broyden mixing:
rms(total) = 0.63853E-01 rms(broyden)= 0.63718E-01
rms(prec ) = 0.11806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.2624 1.1150 1.1150 0.7507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2815.49197730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96771365
PAW double counting = 5846.87812747 -5785.53448342
entropy T*S EENTRO = 0.02617328
eigenvalues EBANDS = -578.60740733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33421084 eV
energy without entropy = -90.36038413 energy(sigma->0) = -90.34293527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1869269E-01 (-0.4174561E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0658850 magnetization
Broyden mixing:
rms(total) = 0.37230E-01 rms(broyden)= 0.37219E-01
rms(prec ) = 0.74444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3269
2.2067 1.6073 1.0335 1.0335 0.7536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2822.38363976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31591844
PAW double counting = 5912.50590524 -5851.18674666
entropy T*S EENTRO = 0.02445196
eigenvalues EBANDS = -572.01905017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31551815 eV
energy without entropy = -90.33997011 energy(sigma->0) = -90.32366880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2014114E-02 (-0.1803110E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0589204 magnetization
Broyden mixing:
rms(total) = 0.31009E-01 rms(broyden)= 0.30946E-01
rms(prec ) = 0.58631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.3192 2.3192 1.0378 1.0378 0.7700 0.7700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2827.25129253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45713912
PAW double counting = 5884.50649143 -5823.17214133
entropy T*S EENTRO = 0.02413675
eigenvalues EBANDS = -567.30950850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31753226 eV
energy without entropy = -90.34166901 energy(sigma->0) = -90.32557785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2038823E-02 (-0.4213439E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0609519 magnetization
Broyden mixing:
rms(total) = 0.17093E-01 rms(broyden)= 0.17006E-01
rms(prec ) = 0.35759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
2.5135 2.5135 1.1764 1.1764 0.9634 0.6985 0.6985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2829.93023628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51321839
PAW double counting = 5853.76227722 -5792.40630666
entropy T*S EENTRO = 0.02469709
eigenvalues EBANDS = -564.71086364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31957109 eV
energy without entropy = -90.34426817 energy(sigma->0) = -90.32780345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3239364E-02 (-0.4068287E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0639979 magnetization
Broyden mixing:
rms(total) = 0.11919E-01 rms(broyden)= 0.11897E-01
rms(prec ) = 0.22781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
2.7785 2.4414 1.2949 1.1212 1.1212 0.8873 0.6852 0.6852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2831.37367999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52527942
PAW double counting = 5836.81307616 -5775.43976251
entropy T*S EENTRO = 0.02406637
eigenvalues EBANDS = -563.29943271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32281045 eV
energy without entropy = -90.34687682 energy(sigma->0) = -90.33083257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2664200E-02 (-0.1438080E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0630553 magnetization
Broyden mixing:
rms(total) = 0.66931E-02 rms(broyden)= 0.66875E-02
rms(prec ) = 0.13891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
4.0840 2.5474 2.0115 1.1387 1.1387 1.0458 0.9247 0.6742 0.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2832.86028349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56224632
PAW double counting = 5838.57009756 -5777.19843931
entropy T*S EENTRO = 0.02419741
eigenvalues EBANDS = -561.85093594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32547465 eV
energy without entropy = -90.34967206 energy(sigma->0) = -90.33354046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3693452E-02 (-0.1547711E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0608837 magnetization
Broyden mixing:
rms(total) = 0.67501E-02 rms(broyden)= 0.67413E-02
rms(prec ) = 0.11056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5974
4.5188 2.5987 2.2726 1.0347 1.0347 1.1151 1.1151 0.9237 0.6806 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.09635084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57398414
PAW double counting = 5836.25293576 -5774.88161653
entropy T*S EENTRO = 0.02404113
eigenvalues EBANDS = -560.62980457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32916810 eV
energy without entropy = -90.35320924 energy(sigma->0) = -90.33718181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1646653E-02 (-0.3607338E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0618320 magnetization
Broyden mixing:
rms(total) = 0.39698E-02 rms(broyden)= 0.39456E-02
rms(prec ) = 0.70749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
5.6419 2.7460 2.3830 1.5389 1.1333 1.1333 0.6855 0.6855 1.0647 0.9773
0.8033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.20848120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56828828
PAW double counting = 5835.82303947 -5774.44987099
entropy T*S EENTRO = 0.02428095
eigenvalues EBANDS = -560.51571406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33081476 eV
energy without entropy = -90.35509571 energy(sigma->0) = -90.33890841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1695632E-02 (-0.5864279E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0628959 magnetization
Broyden mixing:
rms(total) = 0.44423E-02 rms(broyden)= 0.44403E-02
rms(prec ) = 0.61974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
5.9692 2.8723 2.3052 1.9577 1.0710 1.0710 0.8982 0.8982 0.6774 0.6774
0.9088 0.8187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.17160366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55668458
PAW double counting = 5832.92168114 -5771.54734872
entropy T*S EENTRO = 0.02421135
eigenvalues EBANDS = -560.54377788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33251039 eV
energy without entropy = -90.35672174 energy(sigma->0) = -90.34058084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4391615E-03 (-0.8547591E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0624940 magnetization
Broyden mixing:
rms(total) = 0.20712E-02 rms(broyden)= 0.20694E-02
rms(prec ) = 0.29205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7282
6.4058 3.1641 2.3344 2.1240 1.0342 1.0342 1.1668 1.1668 1.0215 0.6810
0.6810 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.19588305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55662628
PAW double counting = 5834.11358061 -5772.74002202
entropy T*S EENTRO = 0.02416355
eigenvalues EBANDS = -560.51905773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33294955 eV
energy without entropy = -90.35711310 energy(sigma->0) = -90.34100407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3802500E-03 (-0.1819661E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0619476 magnetization
Broyden mixing:
rms(total) = 0.14197E-02 rms(broyden)= 0.14147E-02
rms(prec ) = 0.19047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
6.8362 3.4226 2.5546 2.1369 1.4797 0.9212 0.9212 1.0863 1.0863 0.6812
0.6812 0.9694 0.9694 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.23093810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55798259
PAW double counting = 5835.79701321 -5774.42383067
entropy T*S EENTRO = 0.02413192
eigenvalues EBANDS = -560.48533155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33332980 eV
energy without entropy = -90.35746172 energy(sigma->0) = -90.34137377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.1590708E-03 (-0.2002980E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0618478 magnetization
Broyden mixing:
rms(total) = 0.15874E-02 rms(broyden)= 0.15871E-02
rms(prec ) = 0.20749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7919
7.1724 3.7226 2.4884 2.4884 1.6427 1.0054 1.0054 1.1473 1.1473 1.0754
0.9562 0.8319 0.8319 0.6815 0.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.25918893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55990828
PAW double counting = 5836.76084981 -5775.38799951
entropy T*S EENTRO = 0.02412722
eigenvalues EBANDS = -560.45882854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33348887 eV
energy without entropy = -90.35761609 energy(sigma->0) = -90.34153128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.7809575E-04 (-0.1718539E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0618278 magnetization
Broyden mixing:
rms(total) = 0.10671E-02 rms(broyden)= 0.10668E-02
rms(prec ) = 0.15021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8384
7.5513 4.4000 2.5349 2.5349 1.5803 1.5803 1.0362 1.0362 1.1186 1.1186
0.6807 0.6807 0.9217 0.9217 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.24407697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55910490
PAW double counting = 5835.76848651 -5774.39564276
entropy T*S EENTRO = 0.02412503
eigenvalues EBANDS = -560.47320648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33356697 eV
energy without entropy = -90.35769200 energy(sigma->0) = -90.34160865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2707672E-04 (-0.2012092E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0620483 magnetization
Broyden mixing:
rms(total) = 0.41506E-03 rms(broyden)= 0.41272E-03
rms(prec ) = 0.51552E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
7.6261 4.4370 2.5418 2.5418 1.8528 1.4609 1.0155 1.0155 1.0763 1.0763
1.0368 1.0368 0.6812 0.6812 0.8503 0.8503 0.8290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.22293167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55791916
PAW double counting = 5834.95898183 -5773.58585796
entropy T*S EENTRO = 0.02414377
eigenvalues EBANDS = -560.49349198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33359404 eV
energy without entropy = -90.35773782 energy(sigma->0) = -90.34164197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1036651E-04 (-0.4444225E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0620685 magnetization
Broyden mixing:
rms(total) = 0.38924E-03 rms(broyden)= 0.38890E-03
rms(prec ) = 0.49091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8071
7.6961 4.6350 2.7698 2.5187 2.0284 1.1409 1.1409 1.1957 1.1957 1.1341
1.1341 1.1615 0.6811 0.6811 0.9313 0.9313 0.7764 0.7764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.22358488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55801591
PAW double counting = 5834.86167017 -5773.48855659
entropy T*S EENTRO = 0.02414655
eigenvalues EBANDS = -560.49293838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33360441 eV
energy without entropy = -90.35775096 energy(sigma->0) = -90.34165326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4522196E-05 (-0.1234655E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0620685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.79249161
-Hartree energ DENC = -2834.22609425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55822158
PAW double counting = 5835.02009201 -5773.64698934
entropy T*S EENTRO = 0.02414874
eigenvalues EBANDS = -560.49063048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33360893 eV
energy without entropy = -90.35775767 energy(sigma->0) = -90.34165851
--------------------------------------------------------------------------------------------------------
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 -79.6661 2 -79.6145 3 -79.6329 4 -79.5386 5 -93.0459
6 -93.0591 7 -92.9031 8 -92.6768 9 -39.6519 10 -39.6083
11 -39.5497 12 -39.5545 13 -39.4416 14 -39.4103 15 -39.6085
16 -39.6276 17 -39.6796 18 -43.9343
E-fermi : -5.6644 XC(G=0): -2.6770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9428 2.00000
3 -23.6024 2.00000
4 -23.3218 2.00000
5 -14.1765 2.00000
6 -13.4885 2.00000
7 -12.5361 2.00000
8 -11.5437 2.00000
9 -10.4263 2.00000
10 -9.8343 2.00000
11 -9.4413 2.00000
12 -9.2753 2.00000
13 -8.8050 2.00000
14 -8.5547 2.00000
15 -8.5246 2.00000
16 -8.0593 2.00000
17 -7.8551 2.00000
18 -7.3699 2.00000
19 -7.1899 2.00000
20 -7.0747 2.00000
21 -6.7443 2.00000
22 -6.3974 2.00000
23 -6.2065 2.00086
24 -5.8538 2.03753
25 -5.8169 1.95972
26 -0.0954 0.00000
27 0.1484 0.00000
28 0.4833 0.00000
29 0.6569 0.00000
30 0.9951 0.00000
31 1.1973 0.00000
32 1.3976 0.00000
33 1.4967 0.00000
34 1.6098 0.00000
35 1.6977 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1927 2.00000
2 -23.9433 2.00000
3 -23.6029 2.00000
4 -23.3222 2.00000
5 -14.1767 2.00000
6 -13.4890 2.00000
7 -12.5362 2.00000
8 -11.5447 2.00000
9 -10.4248 2.00000
10 -9.8352 2.00000
11 -9.4406 2.00000
12 -9.2792 2.00000
13 -8.8053 2.00000
14 -8.5520 2.00000
15 -8.5253 2.00000
16 -8.0608 2.00000
17 -7.8561 2.00000
18 -7.3697 2.00000
19 -7.1898 2.00000
20 -7.0757 2.00000
21 -6.7474 2.00000
22 -6.3995 2.00000
23 -6.2067 2.00085
24 -5.8525 2.03560
25 -5.8214 1.97237
26 0.1075 0.00000
27 0.2120 0.00000
28 0.4317 0.00000
29 0.5924 0.00000
30 0.9546 0.00000
31 1.0484 0.00000
32 1.3815 0.00000
33 1.4493 0.00000
34 1.5707 0.00000
35 1.6055 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1928 2.00000
2 -23.9433 2.00000
3 -23.6028 2.00000
4 -23.3225 2.00000
5 -14.1763 2.00000
6 -13.4890 2.00000
7 -12.5376 2.00000
8 -11.5442 2.00000
9 -10.4217 2.00000
10 -9.8366 2.00000
11 -9.4474 2.00000
12 -9.2758 2.00000
13 -8.8037 2.00000
14 -8.5517 2.00000
15 -8.5239 2.00000
16 -8.0616 2.00000
17 -7.8586 2.00000
18 -7.3700 2.00000
19 -7.1917 2.00000
20 -7.0735 2.00000
21 -6.7450 2.00000
22 -6.3976 2.00000
23 -6.2100 2.00079
24 -5.8540 2.03782
25 -5.8143 1.95218
26 -0.0282 0.00000
27 0.2317 0.00000
28 0.5245 0.00000
29 0.6858 0.00000
30 0.8297 0.00000
31 1.0311 0.00000
32 1.2070 0.00000
33 1.5217 0.00000
34 1.6576 0.00000
35 1.7896 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1929 2.00000
2 -23.9433 2.00000
3 -23.6029 2.00000
4 -23.3222 2.00000
5 -14.1768 2.00000
6 -13.4888 2.00000
7 -12.5364 2.00000
8 -11.5443 2.00000
9 -10.4264 2.00000
10 -9.8349 2.00000
11 -9.4417 2.00000
12 -9.2758 2.00000
13 -8.8054 2.00000
14 -8.5552 2.00000
15 -8.5252 2.00000
16 -8.0602 2.00000
17 -7.8558 2.00000
18 -7.3704 2.00000
19 -7.1902 2.00000
20 -7.0757 2.00000
21 -6.7448 2.00000
22 -6.3980 2.00000
23 -6.2075 2.00084
24 -5.8538 2.03751
25 -5.8186 1.96447
26 -0.0455 0.00000
27 0.1760 0.00000
28 0.5884 0.00000
29 0.6760 0.00000
30 0.7344 0.00000
31 1.2181 0.00000
32 1.3588 0.00000
33 1.4492 0.00000
34 1.6629 0.00000
35 1.6789 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1928 2.00000
2 -23.9432 2.00000
3 -23.6029 2.00000
4 -23.3224 2.00000
5 -14.1763 2.00000
6 -13.4891 2.00000
7 -12.5372 2.00000
8 -11.5448 2.00000
9 -10.4199 2.00000
10 -9.8371 2.00000
11 -9.4463 2.00000
12 -9.2793 2.00000
13 -8.8035 2.00000
14 -8.5488 2.00000
15 -8.5237 2.00000
16 -8.0629 2.00000
17 -7.8590 2.00000
18 -7.3690 2.00000
19 -7.1910 2.00000
20 -7.0736 2.00000
21 -6.7472 2.00000
22 -6.3989 2.00000
23 -6.2096 2.00080
24 -5.8518 2.03469
25 -5.8181 1.96314
26 0.1697 0.00000
27 0.2758 0.00000
28 0.5280 0.00000
29 0.6103 0.00000
30 0.8365 0.00000
31 0.9949 0.00000
32 1.2531 0.00000
33 1.3607 0.00000
34 1.4695 0.00000
35 1.6621 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9433 2.00000
3 -23.6029 2.00000
4 -23.3223 2.00000
5 -14.1763 2.00000
6 -13.4888 2.00000
7 -12.5376 2.00000
8 -11.5443 2.00000
9 -10.4214 2.00000
10 -9.8369 2.00000
11 -9.4472 2.00000
12 -9.2758 2.00000
13 -8.8035 2.00000
14 -8.5517 2.00000
15 -8.5239 2.00000
16 -8.0618 2.00000
17 -7.8586 2.00000
18 -7.3699 2.00000
19 -7.1911 2.00000
20 -7.0736 2.00000
21 -6.7451 2.00000
22 -6.3974 2.00000
23 -6.2105 2.00078
24 -5.8532 2.03664
25 -5.8152 1.95478
26 -0.0088 0.00000
27 0.2958 0.00000
28 0.5350 0.00000
29 0.6921 0.00000
30 0.8588 0.00000
31 0.9633 0.00000
32 1.3093 0.00000
33 1.4120 0.00000
34 1.5565 0.00000
35 1.6470 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1926 2.00000
2 -23.9434 2.00000
3 -23.6030 2.00000
4 -23.3222 2.00000
5 -14.1767 2.00000
6 -13.4890 2.00000
7 -12.5361 2.00000
8 -11.5448 2.00000
9 -10.4245 2.00000
10 -9.8356 2.00000
11 -9.4407 2.00000
12 -9.2792 2.00000
13 -8.8051 2.00000
14 -8.5521 2.00000
15 -8.5253 2.00000
16 -8.0611 2.00000
17 -7.8559 2.00000
18 -7.3694 2.00000
19 -7.1891 2.00000
20 -7.0758 2.00000
21 -6.7471 2.00000
22 -6.3993 2.00000
23 -6.2072 2.00084
24 -5.8512 2.03379
25 -5.8227 1.97575
26 0.1032 0.00000
27 0.2427 0.00000
28 0.5669 0.00000
29 0.6705 0.00000
30 0.8946 0.00000
31 1.0019 0.00000
32 1.2404 0.00000
33 1.3385 0.00000
34 1.5550 0.00000
35 1.6594 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1923 2.00000
2 -23.9428 2.00000
3 -23.6025 2.00000
4 -23.3219 2.00000
5 -14.1761 2.00000
6 -13.4889 2.00000
7 -12.5370 2.00000
8 -11.5443 2.00000
9 -10.4194 2.00000
10 -9.8371 2.00000
11 -9.4460 2.00000
12 -9.2790 2.00000
13 -8.8029 2.00000
14 -8.5486 2.00000
15 -8.5234 2.00000
16 -8.0627 2.00000
17 -7.8586 2.00000
18 -7.3681 2.00000
19 -7.1897 2.00000
20 -7.0731 2.00000
21 -6.7466 2.00000
22 -6.3982 2.00000
23 -6.2096 2.00080
24 -5.8502 2.03229
25 -5.8188 1.96515
26 0.1550 0.00000
27 0.3289 0.00000
28 0.5929 0.00000
29 0.6214 0.00000
30 0.9128 0.00000
31 1.0588 0.00000
32 1.1046 0.00000
33 1.3171 0.00000
34 1.5108 0.00000
35 1.6597 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
13.679 -16.760 -0.028 -0.016 0.004 0.035 0.020 -0.005
-16.760 20.566 0.035 0.021 -0.005 -0.044 -0.026 0.007
-0.028 0.035 -10.245 0.019 -0.054 12.655 -0.026 0.072
-0.016 0.021 0.019 -10.237 0.058 -0.026 12.643 -0.077
0.004 -0.005 -0.054 0.058 -10.342 0.072 -0.077 12.784
0.035 -0.044 12.655 -0.026 0.072 -15.549 0.035 -0.097
0.020 -0.026 -0.026 12.643 -0.077 0.035 -15.533 0.103
-0.005 0.007 0.072 -0.077 12.784 -0.097 0.103 -15.723
total augmentation occupancy for first ion, spin component: 1
3.031 0.585 0.096 0.056 -0.015 0.039 0.023 -0.006
0.585 0.141 0.089 0.053 -0.013 0.017 0.010 -0.003
0.096 0.089 2.281 -0.044 0.112 0.287 -0.027 0.074
0.056 0.053 -0.044 2.284 -0.111 -0.027 0.279 -0.078
-0.015 -0.013 0.112 -0.111 2.489 0.074 -0.078 0.420
0.039 0.017 0.287 -0.027 0.074 0.041 -0.008 0.021
0.023 0.010 -0.027 0.279 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.078 0.420 0.021 -0.022 0.080
------------------------ 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 356.35902 951.49171 -446.06025 -67.14797 -138.11726 -496.08718
Hartree 1095.92111 1344.29411 394.01656 -36.81791 -91.83751 -358.21529
E(xc) -204.55118 -203.50964 -204.68608 -0.13633 -0.11654 -0.28844
Local -2042.66682 -2835.27654 -543.29220 94.61404 224.48371 843.91710
n-local 15.56984 15.76234 16.50670 -0.29237 -0.17838 0.40345
augment 8.15482 5.95237 8.20740 0.59671 0.25575 0.33656
Kinetic 760.98670 711.67832 765.20495 9.16481 5.42577 10.22088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6934643 -2.0742659 -2.5698529 -0.0190205 -0.0844444 0.2870807
in kB -4.3154075 -3.3233419 -4.1173601 -0.0304742 -0.1352949 0.4599542
external PRESSURE = -3.9187031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.465E+02 0.152E+03 0.588E+02 0.482E+02 -.164E+03 -.654E+02 -.163E+01 0.113E+02 0.665E+01 0.155E-02 -.115E-02 -.115E-02
-.459E+02 -.667E+02 0.505E+02 0.336E+02 0.662E+02 -.481E+02 0.122E+02 0.232E+00 -.230E+01 0.138E-02 -.121E-02 -.309E-03
0.633E+02 0.806E+02 -.150E+03 -.636E+02 -.878E+02 0.163E+03 0.444E+00 0.704E+01 -.130E+02 0.104E-02 -.260E-02 -.769E-03
0.854E+02 -.105E+03 0.999E+02 -.733E+02 0.818E+02 -.126E+03 -.123E+02 0.233E+02 0.255E+02 0.253E-03 0.169E-04 -.931E-03
0.775E+02 0.155E+03 0.532E+01 -.799E+02 -.158E+03 -.602E+01 0.244E+01 0.307E+01 0.698E+00 0.166E-02 -.864E-03 -.115E-02
-.150E+03 0.695E+02 0.408E+02 0.154E+03 -.708E+02 -.413E+02 -.384E+01 0.132E+01 0.404E+00 -.168E-03 -.160E-02 0.126E-03
0.549E+02 -.756E+02 -.157E+03 -.553E+02 0.778E+02 0.159E+03 0.339E+00 -.198E+01 -.200E+01 0.259E-03 -.850E-03 0.408E-03
-.459E+02 -.142E+03 0.455E+02 0.464E+02 0.146E+03 -.464E+02 -.594E+00 -.302E+01 0.852E+00 0.308E-03 0.283E-03 -.283E-03
0.155E+01 0.447E+02 -.260E+02 -.114E+01 -.474E+02 0.279E+02 -.399E+00 0.262E+01 -.183E+01 0.145E-03 0.171E-04 -.156E-03
0.375E+02 0.222E+02 0.330E+02 -.400E+02 -.226E+02 -.354E+02 0.225E+01 0.336E+00 0.231E+01 0.223E-03 -.111E-03 -.211E-04
-.260E+02 0.215E+02 0.422E+02 0.270E+02 -.226E+02 -.449E+02 -.105E+01 0.108E+01 0.277E+01 -.103E-03 -.721E-04 0.300E-03
-.412E+02 0.120E+02 -.274E+02 0.434E+02 -.124E+02 0.297E+02 -.217E+01 0.334E+00 -.227E+01 -.222E-03 -.111E-03 -.279E-03
0.384E+02 -.557E+01 -.345E+02 -.409E+02 0.551E+01 0.360E+02 0.263E+01 0.600E-01 -.164E+01 -.314E-03 -.100E-03 0.185E-03
-.217E+02 -.266E+02 -.391E+02 0.240E+02 0.280E+02 0.408E+02 -.226E+01 -.144E+01 -.162E+01 0.322E-03 0.136E-03 0.170E-03
0.168E+02 -.336E+02 -.840E+00 -.193E+02 0.352E+02 0.176E+01 0.253E+01 -.156E+01 -.905E+00 0.231E-03 0.119E-03 -.107E-03
-.995E+01 -.174E+02 0.411E+02 0.104E+02 0.178E+02 -.442E+02 -.396E+00 -.384E+00 0.307E+01 0.162E-04 0.441E-04 0.120E-03
-.322E+02 -.242E+02 -.133E+02 0.348E+02 0.252E+02 0.149E+02 -.248E+01 -.989E+00 -.157E+01 -.148E-03 -.123E-04 -.120E-03
0.449E+02 -.944E+02 0.150E+02 -.480E+02 0.102E+03 -.159E+02 0.314E+01 -.758E+01 0.988E+00 -.321E-03 0.952E-03 -.164E-03
-----------------------------------------------------------------------------------------------
0.110E+01 -.338E+02 -.161E+02 -.497E-13 -.568E-13 0.195E-13 -.108E+01 0.338E+02 0.160E+02 0.611E-02 -.710E-02 -.413E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68161 2.61235 4.91557 0.028454 0.040942 -0.010093
5.64032 5.06246 4.32963 -0.067602 -0.248549 0.128129
2.79543 3.51094 6.66662 0.132262 -0.250893 0.105473
2.16096 5.76577 5.52082 -0.161231 0.181081 -0.242114
3.26266 2.30285 5.66922 0.055423 0.159301 0.001423
6.00183 3.47692 4.49469 0.114717 0.056155 -0.079250
2.34555 5.03987 6.98835 -0.098941 0.279756 0.184840
5.88643 6.65439 4.03565 -0.129958 0.063351 -0.024974
3.44130 1.09348 6.50244 0.002986 -0.125829 0.053640
2.23516 2.13365 4.62478 -0.177661 -0.105740 -0.158148
6.49937 2.96248 3.18735 -0.041556 -0.028754 0.036532
7.02428 3.32121 5.56491 0.034841 0.008747 0.025735
1.07235 5.01750 7.77704 0.074837 -0.002890 -0.087299
3.41868 5.72280 7.76614 0.021118 -0.049717 0.042682
4.68015 7.41643 4.47111 0.039968 0.008615 0.015467
6.08425 6.84420 2.57342 0.065828 0.077206 -0.077126
7.08224 7.12966 4.78676 0.057743 0.047571 0.006978
1.78828 6.65823 5.43610 0.048774 -0.110354 0.078106
-----------------------------------------------------------------------------------
total drift: 0.024319 -0.017972 -0.008870
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3336089331 eV
energy without entropy= -90.3577576741 energy(sigma->0) = -90.34165851
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.223
2 1.230 2.987 0.004 4.222
3 1.232 2.991 0.004 4.227
4 1.242 2.954 0.010 4.206
5 0.671 0.963 0.316 1.950
6 0.668 0.958 0.316 1.942
7 0.672 0.966 0.311 1.949
8 0.687 0.982 0.209 1.878
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.155
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.80 1.17 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 162.485
User time (sec): 161.181
System time (sec): 1.304
Elapsed time (sec): 162.680
Maximum memory used (kb): 886496.
Average memory used (kb): N/A
Minor page faults: 182697
Major page faults: 0
Voluntary context switches: 3595