iterations/neb0_image03_iter148_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 03:23:17
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 0.461 0.256 0.492- 6 1.63 5 1.64
2 0.525 0.492 0.377- 6 1.64 8 1.64
3 0.312 0.350 0.699- 7 1.65 5 1.65
4 0.326 0.606 0.608- 18 0.96 7 1.67
5 0.326 0.234 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.582 0.348 0.432- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.264 0.505 0.726- 14 1.47 13 1.49 3 1.65 4 1.67
8 0.555 0.653 0.369- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.336 0.101 0.649- 5 1.49
10 0.208 0.240 0.491- 5 1.49
11 0.643 0.273 0.320- 6 1.48
12 0.683 0.373 0.538- 6 1.48
13 0.115 0.518 0.725- 7 1.49
14 0.323 0.541 0.857- 7 1.47
15 0.425 0.718 0.332- 8 1.49
16 0.656 0.680 0.262- 8 1.50
17 0.607 0.710 0.497- 8 1.50
18 0.265 0.673 0.574- 4 0.96
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)
0.460774550 0.256252290 0.492331290
0.524743990 0.491601510 0.377106430
0.311760620 0.349981840 0.699128120
0.326000350 0.606488080 0.608075940
0.325822060 0.234273450 0.582172440
0.581669880 0.347918090 0.431854690
0.264022490 0.505439290 0.726403850
0.554688850 0.652922240 0.368648900
0.336358610 0.101456610 0.649094210
0.207904840 0.239838980 0.490880660
0.642689670 0.273051260 0.319990670
0.682585680 0.373265580 0.537581200
0.115434060 0.518263990 0.725077790
0.322763990 0.541192690 0.856611600
0.425055150 0.717648220 0.332440440
0.656111540 0.680016700 0.262020510
0.606836890 0.710201990 0.497283860
0.264862960 0.672705250 0.574355240
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)
0.46077455 0.25625229 0.49233129
0.52474399 0.49160151 0.37710643
0.31176062 0.34998184 0.69912812
0.32600035 0.60648808 0.60807594
0.32582206 0.23427345 0.58217244
0.58166988 0.34791809 0.43185469
0.26402249 0.50543929 0.72640385
0.55468885 0.65292224 0.36864890
0.33635861 0.10145661 0.64909421
0.20790484 0.23983898 0.49088066
0.64268967 0.27305126 0.31999067
0.68258568 0.37326558 0.53758120
0.11543406 0.51826399 0.72507779
0.32276399 0.54119269 0.85661160
0.42505515 0.71764822 0.33244044
0.65611154 0.68001670 0.26202051
0.60683689 0.71020199 0.49728386
0.26486296 0.67270525 0.57435524
position of ions in cartesian coordinates (Angst):
4.60774550 2.56252290 4.92331290
5.24743990 4.91601510 3.77106430
3.11760620 3.49981840 6.99128120
3.26000350 6.06488080 6.08075940
3.25822060 2.34273450 5.82172440
5.81669880 3.47918090 4.31854690
2.64022490 5.05439290 7.26403850
5.54688850 6.52922240 3.68648900
3.36358610 1.01456610 6.49094210
2.07904840 2.39838980 4.90880660
6.42689670 2.73051260 3.19990670
6.82585680 3.73265580 5.37581200
1.15434060 5.18263990 7.25077790
3.22763990 5.41192690 8.56611600
4.25055150 7.17648220 3.32440440
6.56111540 6.80016700 2.62020510
6.06836890 7.10201990 4.97283860
2.64862960 6.72705250 5.74355240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (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) : 0.3649516E+03 (-0.1432157E+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 = 902.59341254
-Hartree energ DENC = -2697.20915792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84165514
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00524560
eigenvalues EBANDS = -272.99389718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.95158497 eV
energy without entropy = 364.95683056 energy(sigma->0) = 364.95333350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3637914E+03 (-0.3524085E+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 = 902.59341254
-Hartree energ DENC = -2697.20915792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84165514
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298492
eigenvalues EBANDS = -636.79348320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.16022946 eV
energy without entropy = 1.15724454 energy(sigma->0) = 1.15923448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9719261E+02 (-0.9688156E+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 = 902.59341254
-Hartree energ DENC = -2697.20915792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84165514
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02527708
eigenvalues EBANDS = -734.00838665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03238183 eV
energy without entropy = -96.05765891 energy(sigma->0) = -96.04080752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4174402E+01 (-0.4164483E+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 = 902.59341254
-Hartree energ DENC = -2697.20915792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84165514
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03090471
eigenvalues EBANDS = -738.18841591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20678346 eV
energy without entropy = -100.23768818 energy(sigma->0) = -100.21708503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8043093E-01 (-0.8039785E-01)
number of electron 50.0000023 magnetization
augmentation part 2.6689857 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2697.20915792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84165514
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03044166
eigenvalues EBANDS = -738.26838378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28721439 eV
energy without entropy = -100.31765604 energy(sigma->0) = -100.29736161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8596558E+01 (-0.3074399E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1053772 magnetization
Broyden mixing:
rms(total) = 0.11657E+01 rms(broyden)= 0.11654E+01
rms(prec ) = 0.13019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2800.37562287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57587413
PAW double counting = 3098.13095122 -3036.53724984
entropy T*S EENTRO = 0.02844857
eigenvalues EBANDS = -631.74162133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69065637 eV
energy without entropy = -91.71910495 energy(sigma->0) = -91.70013923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8436632E+00 (-0.1789214E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0211479 magnetization
Broyden mixing:
rms(total) = 0.48252E+00 rms(broyden)= 0.48246E+00
rms(prec ) = 0.59205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
1.1306 1.4010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2826.95527338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67162784
PAW double counting = 4708.92456033 -4647.43592833
entropy T*S EENTRO = 0.02844656
eigenvalues EBANDS = -606.30898994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84699318 eV
energy without entropy = -90.87543975 energy(sigma->0) = -90.85647537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3996952E+00 (-0.5619213E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0430356 magnetization
Broyden mixing:
rms(total) = 0.16752E+00 rms(broyden)= 0.16751E+00
rms(prec ) = 0.23327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.1835 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2842.77396646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94053812
PAW double counting = 5427.78825546 -5366.30689053
entropy T*S EENTRO = 0.02754436
eigenvalues EBANDS = -591.35134269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44729802 eV
energy without entropy = -90.47484238 energy(sigma->0) = -90.45647947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9562214E-01 (-0.1244660E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0468611 magnetization
Broyden mixing:
rms(total) = 0.44815E-01 rms(broyden)= 0.44792E-01
rms(prec ) = 0.92836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4440
2.3209 1.1530 1.1530 1.1489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2858.73058718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94372748
PAW double counting = 5721.71380898 -5660.28597239
entropy T*S EENTRO = 0.02583020
eigenvalues EBANDS = -576.24704671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35167588 eV
energy without entropy = -90.37750608 energy(sigma->0) = -90.36028595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8325766E-02 (-0.4436971E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0379045 magnetization
Broyden mixing:
rms(total) = 0.34303E-01 rms(broyden)= 0.34287E-01
rms(prec ) = 0.64214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4085
2.1558 1.8052 0.9006 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2866.04036721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25810698
PAW double counting = 5755.76132295 -5694.34686961
entropy T*S EENTRO = 0.02578125
eigenvalues EBANDS = -569.22988821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34335012 eV
energy without entropy = -90.36913136 energy(sigma->0) = -90.35194387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2713361E-02 (-0.6898059E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0406806 magnetization
Broyden mixing:
rms(total) = 0.12766E-01 rms(broyden)= 0.12757E-01
rms(prec ) = 0.39458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
2.6171 2.2672 0.9925 0.9925 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2868.09467777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25668133
PAW double counting = 5714.52513611 -5653.08133556
entropy T*S EENTRO = 0.02702221
eigenvalues EBANDS = -567.20745353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34606348 eV
energy without entropy = -90.37308569 energy(sigma->0) = -90.35507088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2623901E-02 (-0.5625046E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0407940 magnetization
Broyden mixing:
rms(total) = 0.12452E-01 rms(broyden)= 0.12449E-01
rms(prec ) = 0.25567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
2.8344 2.6161 1.1650 1.1650 0.9293 1.0348 1.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2871.96574683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37046598
PAW double counting = 5710.05641948 -5648.60057739
entropy T*S EENTRO = 0.02696003
eigenvalues EBANDS = -563.46477239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34868738 eV
energy without entropy = -90.37564741 energy(sigma->0) = -90.35767406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4561549E-02 (-0.2745706E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0402415 magnetization
Broyden mixing:
rms(total) = 0.84146E-02 rms(broyden)= 0.84095E-02
rms(prec ) = 0.15405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6263
3.3537 2.6114 1.9886 1.0873 1.0873 0.8788 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2873.58901673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37489592
PAW double counting = 5693.44700189 -5631.98278649
entropy T*S EENTRO = 0.02645323
eigenvalues EBANDS = -561.85836047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35324893 eV
energy without entropy = -90.37970216 energy(sigma->0) = -90.36206667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3774062E-02 (-0.9143917E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0397704 magnetization
Broyden mixing:
rms(total) = 0.60991E-02 rms(broyden)= 0.60983E-02
rms(prec ) = 0.96896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7347
4.4593 2.5655 2.2587 1.1838 1.1838 0.9343 0.9952 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2874.63136255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39564503
PAW double counting = 5700.07807107 -5638.61257204
entropy T*S EENTRO = 0.02653722
eigenvalues EBANDS = -560.84190546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35702299 eV
energy without entropy = -90.38356021 energy(sigma->0) = -90.36586873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2167285E-02 (-0.5404988E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0395651 magnetization
Broyden mixing:
rms(total) = 0.20506E-02 rms(broyden)= 0.20470E-02
rms(prec ) = 0.46862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8347
5.5897 2.6689 2.2645 1.5207 1.0311 1.0311 1.1636 1.1636 0.9239 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.08909760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40131053
PAW double counting = 5697.99150030 -5636.52639708
entropy T*S EENTRO = 0.02670309
eigenvalues EBANDS = -560.39177325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35919027 eV
energy without entropy = -90.38589336 energy(sigma->0) = -90.36809130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1870745E-02 (-0.2527657E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0398693 magnetization
Broyden mixing:
rms(total) = 0.19781E-02 rms(broyden)= 0.19771E-02
rms(prec ) = 0.32505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
5.7908 2.8163 2.4831 1.5828 1.0477 1.0477 1.1783 1.1783 1.0385 1.0385
0.8886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.06399052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39144207
PAW double counting = 5697.30954705 -5635.84349081
entropy T*S EENTRO = 0.02675156
eigenvalues EBANDS = -560.40988410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36106102 eV
energy without entropy = -90.38781258 energy(sigma->0) = -90.36997821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.7475527E-03 (-0.5268711E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0398822 magnetization
Broyden mixing:
rms(total) = 0.11163E-02 rms(broyden)= 0.11162E-02
rms(prec ) = 0.18130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9699
6.7498 3.3890 2.4797 2.3281 1.0422 1.0422 1.3235 1.1893 1.1893 1.0546
0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.11266891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39107663
PAW double counting = 5698.65384556 -5637.18811860
entropy T*S EENTRO = 0.02673722
eigenvalues EBANDS = -560.36124420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36180857 eV
energy without entropy = -90.38854579 energy(sigma->0) = -90.37072098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4805909E-03 (-0.1065661E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0397826 magnetization
Broyden mixing:
rms(total) = 0.11705E-02 rms(broyden)= 0.11695E-02
rms(prec ) = 0.15497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8710
6.7567 3.5593 2.5232 2.2173 1.0583 1.0583 1.1683 1.1683 1.1239 1.0660
0.9165 0.8534 0.8534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.08986280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38823514
PAW double counting = 5698.64839631 -5637.18283849
entropy T*S EENTRO = 0.02670769
eigenvalues EBANDS = -560.38149075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36228916 eV
energy without entropy = -90.38899686 energy(sigma->0) = -90.37119173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3287168E-04 (-0.6617182E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0397812 magnetization
Broyden mixing:
rms(total) = 0.56302E-03 rms(broyden)= 0.56295E-03
rms(prec ) = 0.80307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
7.2146 3.8186 2.4093 2.4093 1.4983 1.4983 1.0345 1.0345 1.1600 1.1600
1.1339 1.0959 0.9139 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.09037976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38833585
PAW double counting = 5698.65861728 -5637.19296659
entropy T*S EENTRO = 0.02672216
eigenvalues EBANDS = -560.38121470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36232203 eV
energy without entropy = -90.38904419 energy(sigma->0) = -90.37122942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1165461E-03 (-0.5828556E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0398557 magnetization
Broyden mixing:
rms(total) = 0.12336E-02 rms(broyden)= 0.12326E-02
rms(prec ) = 0.15822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.3692 4.1948 2.5139 2.4198 1.5864 1.0329 1.0329 1.2098 1.2098 1.2113
0.9736 0.9564 0.9564 0.9640 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.07643129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38771627
PAW double counting = 5698.34058156 -5636.87474144
entropy T*S EENTRO = 0.02673695
eigenvalues EBANDS = -560.39486436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36243858 eV
energy without entropy = -90.38917553 energy(sigma->0) = -90.37135090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1123158E-04 (-0.6939318E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0398143 magnetization
Broyden mixing:
rms(total) = 0.58804E-03 rms(broyden)= 0.58798E-03
rms(prec ) = 0.75906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9116
7.6104 4.4073 2.6212 2.2477 2.0242 1.0229 1.0229 1.4208 1.0354 1.0354
1.1459 1.1459 1.0388 1.0388 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.07941938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38814160
PAW double counting = 5698.60911385 -5637.14349473
entropy T*S EENTRO = 0.02672764
eigenvalues EBANDS = -560.39208252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36244981 eV
energy without entropy = -90.38917745 energy(sigma->0) = -90.37135902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2120824E-04 (-0.1539947E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0397772 magnetization
Broyden mixing:
rms(total) = 0.20681E-03 rms(broyden)= 0.20562E-03
rms(prec ) = 0.26896E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
7.7584 4.6252 2.7605 2.4675 1.9291 1.0264 1.0264 1.0429 1.0429 1.1887
1.1887 1.2640 0.9936 0.9936 0.9393 0.9393 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.07908753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38829256
PAW double counting = 5698.58676803 -5637.12120320
entropy T*S EENTRO = 0.02672234
eigenvalues EBANDS = -560.39252695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36247102 eV
energy without entropy = -90.38919336 energy(sigma->0) = -90.37137847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1235100E-04 (-0.3991900E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0397753 magnetization
Broyden mixing:
rms(total) = 0.35175E-03 rms(broyden)= 0.35165E-03
rms(prec ) = 0.44447E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
7.8017 4.6821 2.7140 2.6211 1.9627 0.9724 0.9724 1.4047 1.0508 1.0508
1.2095 1.2095 1.0174 1.0174 1.0480 0.9129 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.07524525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38810991
PAW double counting = 5698.47944059 -5637.01385976
entropy T*S EENTRO = 0.02671490
eigenvalues EBANDS = -560.39620749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36248337 eV
energy without entropy = -90.38919827 energy(sigma->0) = -90.37138834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4310207E-05 (-0.6998351E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0397753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.59341254
-Hartree energ DENC = -2875.07412448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38804367
PAW double counting = 5698.38151716 -5636.91586792
entropy T*S EENTRO = 0.02671908
eigenvalues EBANDS = -560.39733893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36248768 eV
energy without entropy = -90.38920676 energy(sigma->0) = -90.37139404
--------------------------------------------------------------------------------------------------------
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 -79.7339 2 -79.5982 3 -79.6255 4 -79.5489 5 -93.1473
6 -93.0537 7 -92.9707 8 -92.6193 9 -39.6976 10 -39.6620
11 -39.6492 12 -39.6392 13 -39.6019 14 -39.5062 15 -39.5445
16 -39.5204 17 -39.5279 18 -44.0368
E-fermi : -5.7747 XC(G=0): -2.6590 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1884 2.00000
2 -23.9739 2.00000
3 -23.6246 2.00000
4 -23.3336 2.00000
5 -14.0678 2.00000
6 -13.2557 2.00000
7 -12.4690 2.00000
8 -11.4198 2.00000
9 -10.4611 2.00000
10 -9.9367 2.00000
11 -9.4406 2.00000
12 -9.2405 2.00000
13 -8.9723 2.00000
14 -8.7593 2.00000
15 -8.2409 2.00000
16 -8.0739 2.00000
17 -7.8451 2.00000
18 -7.4382 2.00000
19 -7.2165 2.00000
20 -6.9810 2.00000
21 -6.6599 2.00000
22 -6.3638 2.00025
23 -6.2606 2.00315
24 -6.0461 2.06644
25 -5.9144 1.91874
26 -0.0457 0.00000
27 0.2135 0.00000
28 0.5057 0.00000
29 0.6363 0.00000
30 0.7905 0.00000
31 1.1738 0.00000
32 1.4453 0.00000
33 1.4959 0.00000
34 1.6351 0.00000
35 1.6623 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9744 2.00000
3 -23.6252 2.00000
4 -23.3340 2.00000
5 -14.0680 2.00000
6 -13.2560 2.00000
7 -12.4695 2.00000
8 -11.4203 2.00000
9 -10.4599 2.00000
10 -9.9380 2.00000
11 -9.4426 2.00000
12 -9.2404 2.00000
13 -8.9713 2.00000
14 -8.7601 2.00000
15 -8.2415 2.00000
16 -8.0743 2.00000
17 -7.8457 2.00000
18 -7.4383 2.00000
19 -7.2180 2.00000
20 -6.9829 2.00000
21 -6.6605 2.00000
22 -6.3646 2.00025
23 -6.2617 2.00308
24 -6.0416 2.06773
25 -5.9211 1.94105
26 0.1128 0.00000
27 0.2617 0.00000
28 0.4797 0.00000
29 0.5948 0.00000
30 0.7486 0.00000
31 0.9647 0.00000
32 1.3106 0.00000
33 1.4451 0.00000
34 1.6672 0.00000
35 1.7284 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1890 2.00000
2 -23.9744 2.00000
3 -23.6251 2.00000
4 -23.3341 2.00000
5 -14.0676 2.00000
6 -13.2559 2.00000
7 -12.4707 2.00000
8 -11.4208 2.00000
9 -10.4577 2.00000
10 -9.9377 2.00000
11 -9.4435 2.00000
12 -9.2440 2.00000
13 -8.9711 2.00000
14 -8.7565 2.00000
15 -8.2421 2.00000
16 -8.0758 2.00000
17 -7.8471 2.00000
18 -7.4383 2.00000
19 -7.2160 2.00000
20 -6.9855 2.00000
21 -6.6591 2.00000
22 -6.3646 2.00025
23 -6.2584 2.00331
24 -6.0459 2.06649
25 -5.9142 1.91807
26 0.0073 0.00000
27 0.2525 0.00000
28 0.4657 0.00000
29 0.6394 0.00000
30 0.9327 0.00000
31 1.0211 0.00000
32 1.1351 0.00000
33 1.5606 0.00000
34 1.6652 0.00000
35 1.6918 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9744 2.00000
3 -23.6251 2.00000
4 -23.3340 2.00000
5 -14.0681 2.00000
6 -13.2557 2.00000
7 -12.4696 2.00000
8 -11.4204 2.00000
9 -10.4610 2.00000
10 -9.9371 2.00000
11 -9.4414 2.00000
12 -9.2415 2.00000
13 -8.9712 2.00000
14 -8.7612 2.00000
15 -8.2389 2.00000
16 -8.0767 2.00000
17 -7.8455 2.00000
18 -7.4383 2.00000
19 -7.2189 2.00000
20 -6.9813 2.00000
21 -6.6591 2.00000
22 -6.3645 2.00025
23 -6.2615 2.00309
24 -6.0473 2.06607
25 -5.9154 1.92231
26 0.0177 0.00000
27 0.2345 0.00000
28 0.4957 0.00000
29 0.6634 0.00000
30 0.7336 0.00000
31 1.1176 0.00000
32 1.2806 0.00000
33 1.5314 0.00000
34 1.5485 0.00000
35 1.7273 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9743 2.00000
3 -23.6251 2.00000
4 -23.3341 2.00000
5 -14.0676 2.00000
6 -13.2558 2.00000
7 -12.4707 2.00000
8 -11.4209 2.00000
9 -10.4562 2.00000
10 -9.9385 2.00000
11 -9.4450 2.00000
12 -9.2433 2.00000
13 -8.9697 2.00000
14 -8.7568 2.00000
15 -8.2422 2.00000
16 -8.0759 2.00000
17 -7.8472 2.00000
18 -7.4380 2.00000
19 -7.2165 2.00000
20 -6.9867 2.00000
21 -6.6588 2.00000
22 -6.3645 2.00025
23 -6.2584 2.00331
24 -6.0409 2.06791
25 -5.9200 1.93781
26 0.1422 0.00000
27 0.2963 0.00000
28 0.5218 0.00000
29 0.5683 0.00000
30 0.8057 0.00000
31 1.0219 0.00000
32 1.2007 0.00000
33 1.3482 0.00000
34 1.4611 0.00000
35 1.6923 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9743 2.00000
3 -23.6252 2.00000
4 -23.3341 2.00000
5 -14.0677 2.00000
6 -13.2556 2.00000
7 -12.4708 2.00000
8 -11.4208 2.00000
9 -10.4572 2.00000
10 -9.9378 2.00000
11 -9.4438 2.00000
12 -9.2444 2.00000
13 -8.9693 2.00000
14 -8.7579 2.00000
15 -8.2394 2.00000
16 -8.0782 2.00000
17 -7.8470 2.00000
18 -7.4380 2.00000
19 -7.2176 2.00000
20 -6.9850 2.00000
21 -6.6578 2.00000
22 -6.3648 2.00025
23 -6.2586 2.00329
24 -6.0464 2.06633
25 -5.9143 1.91849
26 0.0283 0.00000
27 0.2742 0.00000
28 0.5042 0.00000
29 0.6563 0.00000
30 0.8650 0.00000
31 1.0557 0.00000
32 1.2576 0.00000
33 1.3930 0.00000
34 1.5447 0.00000
35 1.6195 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1889 2.00000
2 -23.9744 2.00000
3 -23.6251 2.00000
4 -23.3341 2.00000
5 -14.0681 2.00000
6 -13.2558 2.00000
7 -12.4698 2.00000
8 -11.4204 2.00000
9 -10.4595 2.00000
10 -9.9380 2.00000
11 -9.4428 2.00000
12 -9.2409 2.00000
13 -8.9698 2.00000
14 -8.7612 2.00000
15 -8.2390 2.00000
16 -8.0768 2.00000
17 -7.8455 2.00000
18 -7.4377 2.00000
19 -7.2195 2.00000
20 -6.9824 2.00000
21 -6.6593 2.00000
22 -6.3647 2.00025
23 -6.2617 2.00308
24 -6.0418 2.06766
25 -5.9215 1.94241
26 0.1212 0.00000
27 0.2867 0.00000
28 0.5210 0.00000
29 0.6410 0.00000
30 0.8000 0.00000
31 1.0094 0.00000
32 1.2366 0.00000
33 1.4021 0.00000
34 1.5018 0.00000
35 1.6629 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1885 2.00000
2 -23.9739 2.00000
3 -23.6248 2.00000
4 -23.3337 2.00000
5 -14.0676 2.00000
6 -13.2554 2.00000
7 -12.4706 2.00000
8 -11.4205 2.00000
9 -10.4555 2.00000
10 -9.9383 2.00000
11 -9.4449 2.00000
12 -9.2435 2.00000
13 -8.9678 2.00000
14 -8.7576 2.00000
15 -8.2391 2.00000
16 -8.0779 2.00000
17 -7.8467 2.00000
18 -7.4366 2.00000
19 -7.2176 2.00000
20 -6.9857 2.00000
21 -6.6572 2.00000
22 -6.3643 2.00025
23 -6.2581 2.00333
24 -6.0407 2.06797
25 -5.9198 1.93691
26 0.1452 0.00000
27 0.3094 0.00000
28 0.5372 0.00000
29 0.5829 0.00000
30 0.8988 0.00000
31 1.1025 0.00000
32 1.2410 0.00000
33 1.3523 0.00000
34 1.3773 0.00000
35 1.6991 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
13.689 -16.773 -0.034 -0.014 0.007 0.043 0.018 -0.008
-16.773 20.582 0.044 0.018 -0.008 -0.055 -0.023 0.011
-0.034 0.044 -10.259 0.026 -0.049 12.674 -0.035 0.065
-0.014 0.018 0.026 -10.267 0.067 -0.035 12.685 -0.090
0.007 -0.008 -0.049 0.067 -10.341 0.065 -0.090 12.783
0.043 -0.055 12.674 -0.035 0.065 -15.577 0.047 -0.087
0.018 -0.023 -0.035 12.685 -0.090 0.047 -15.591 0.121
-0.008 0.011 0.065 -0.090 12.783 -0.087 0.121 -15.724
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.120 0.049 -0.022 0.048 0.020 -0.009
0.583 0.141 0.111 0.046 -0.021 0.021 0.009 -0.004
0.120 0.111 2.287 -0.052 0.098 0.288 -0.036 0.066
0.049 0.046 -0.052 2.309 -0.138 -0.035 0.299 -0.092
-0.022 -0.021 0.098 -0.138 2.451 0.066 -0.092 0.398
0.048 0.021 0.288 -0.035 0.066 0.041 -0.010 0.019
0.020 0.009 -0.036 0.299 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.066 -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 -86.75789 981.54808 7.80117 5.15478 -153.49000 -636.52294
Hartree 673.50404 1404.95030 796.61973 5.13862 -78.61172 -466.52574
E(xc) -204.23328 -203.47320 -204.38514 -0.06698 -0.24801 -0.32507
Local -1170.08852 -2936.67251 -1396.59281 -17.61467 219.65896 1094.12641
n-local 16.05402 16.82697 16.46371 -0.20317 -0.11158 0.70753
augment 7.54236 6.25037 7.89212 0.55093 0.66671 0.14796
Kinetic 753.55272 719.76147 761.87262 6.73901 12.18129 8.48885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8935066 -3.2754568 -2.7955458 -0.3014654 0.0456638 0.0969994
in kB -4.6359106 -5.2478626 -4.4789602 -0.4830011 0.0731616 0.1554102
external PRESSURE = -4.7875778 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
-----------------------------------------------------------------------------------------------
-.437E+02 0.167E+03 0.541E+02 0.463E+02 -.181E+03 -.599E+02 -.270E+01 0.140E+02 0.578E+01 0.409E-05 0.547E-05 -.426E-04
-.155E+02 -.398E+02 0.131E+03 -.205E+01 0.363E+02 -.140E+03 0.177E+02 0.320E+01 0.914E+01 -.546E-03 -.397E-03 -.513E-03
0.462E+02 0.819E+02 -.167E+03 -.392E+02 -.896E+02 0.185E+03 -.709E+01 0.771E+01 -.179E+02 -.190E-03 -.428E-03 0.306E-03
-.255E+01 -.145E+03 0.382E+01 0.395E+02 0.136E+03 -.110E+02 -.369E+02 0.829E+01 0.763E+01 -.868E-03 0.307E-03 0.141E-03
0.101E+03 0.145E+03 0.122E+01 -.104E+03 -.147E+03 -.198E+01 0.246E+01 0.245E+01 0.916E+00 -.583E-03 0.370E-04 0.593E-03
-.158E+03 0.625E+02 0.373E+02 0.163E+03 -.630E+02 -.374E+02 -.423E+01 0.647E+00 0.113E+00 0.149E-03 0.104E-02 -.668E-03
0.990E+02 -.587E+02 -.133E+03 -.101E+03 0.610E+02 0.136E+03 0.212E+01 -.206E+01 -.309E+01 -.275E-03 -.776E-03 0.393E-03
-.539E+02 -.144E+03 0.497E+02 0.545E+02 0.148E+03 -.502E+02 -.709E+00 -.295E+01 0.546E+00 -.175E-03 -.900E-03 -.654E-04
0.552E+01 0.452E+02 -.208E+02 -.528E+01 -.479E+02 0.222E+02 -.230E+00 0.282E+01 -.142E+01 -.515E-04 -.384E-04 0.181E-04
0.445E+02 0.152E+02 0.273E+02 -.470E+02 -.151E+02 -.292E+02 0.247E+01 -.114E+00 0.193E+01 -.613E-04 -.254E-04 0.201E-04
-.307E+02 0.271E+02 0.364E+02 0.320E+02 -.289E+02 -.390E+02 -.134E+01 0.164E+01 0.244E+01 0.436E-04 -.266E-04 -.211E-04
-.459E+02 0.115E+01 -.265E+02 0.481E+02 -.589E+00 0.290E+02 -.216E+01 -.534E+00 -.226E+01 0.490E-04 -.157E-04 -.335E-04
0.495E+02 -.879E+01 -.129E+02 -.526E+02 0.899E+01 0.129E+02 0.311E+01 -.265E+00 0.130E-01 -.269E-04 -.388E-04 0.172E-04
-.701E+01 -.164E+02 -.475E+02 0.837E+01 0.173E+02 0.506E+02 -.133E+01 -.794E+00 -.289E+01 -.300E-04 -.213E-04 0.426E-04
0.246E+02 -.303E+02 0.221E+02 -.272E+02 0.317E+02 -.229E+02 0.269E+01 -.131E+01 0.753E+00 0.169E-04 0.827E-05 -.520E-05
-.295E+02 -.188E+02 0.305E+02 0.315E+02 0.193E+02 -.327E+02 -.207E+01 -.567E+00 0.218E+01 -.489E-06 0.208E-04 -.191E-04
-.250E+02 -.288E+02 -.231E+02 0.260E+02 0.299E+02 0.256E+02 -.103E+01 -.118E+01 -.262E+01 -.700E-05 0.417E-04 -.263E-04
0.652E+02 -.792E+02 0.328E+02 -.707E+02 0.854E+02 -.361E+02 0.524E+01 -.597E+01 0.314E+01 -.385E-03 0.409E-03 -.164E-03
-----------------------------------------------------------------------------------------------
0.240E+02 -.250E+02 -.438E+01 -.142E-13 0.568E-13 0.000E+00 -.240E+02 0.250E+02 0.440E+01 -.294E-02 -.795E-03 -.287E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60775 2.56252 4.92331 -0.016736 -0.067059 -0.014106
5.24744 4.91602 3.77106 0.131304 -0.329257 0.018825
3.11761 3.49982 6.99128 -0.062868 -0.027106 -0.249230
3.26000 6.06488 6.08076 0.108094 -0.515914 0.435060
3.25822 2.34273 5.82172 -0.092072 0.133440 0.155643
5.81670 3.47918 4.31855 0.028883 0.126501 -0.003991
2.64022 5.05439 7.26404 0.170180 0.139805 -0.298281
5.54689 6.52922 3.68649 -0.136305 0.365937 0.027829
3.36359 1.01457 6.49094 0.006395 0.104498 -0.005202
2.07905 2.39839 4.90881 0.001424 0.001715 0.024653
6.42690 2.73051 3.19991 0.004105 -0.088320 -0.159871
6.82586 3.73266 5.37581 0.077104 0.023397 0.162467
1.15434 5.18264 7.25078 -0.019083 -0.065141 0.011866
3.22764 5.41193 8.56612 0.037651 0.043126 0.214937
4.25055 7.17648 3.32440 0.092674 0.068804 0.004541
6.56112 6.80017 2.62021 -0.031625 -0.025609 -0.005179
6.06837 7.10202 4.97284 -0.053774 -0.141855 -0.097322
2.64863 6.72705 5.74355 -0.245350 0.253038 -0.222640
-----------------------------------------------------------------------------------
total drift: -0.001064 0.004706 0.019457
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3624876818 eV
energy without entropy= -90.3892067643 energy(sigma->0) = -90.37139404
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.984 0.004 4.222
2 1.236 2.973 0.005 4.214
3 1.237 2.966 0.005 4.208
4 1.245 2.945 0.011 4.201
5 0.670 0.953 0.305 1.928
6 0.671 0.966 0.314 1.951
7 0.675 0.956 0.291 1.922
8 0.686 0.975 0.204 1.866
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.18 15.73 1.14 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.769
User time (sec): 162.456
System time (sec): 1.312
Elapsed time (sec): 164.007
Maximum memory used (kb): 890336.
Average memory used (kb): N/A
Minor page faults: 184896
Major page faults: 0
Voluntary context switches: 4138