./iterations/neb0_image04_iter278_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 09:28:46
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 0.262 0.492- 6 1.63 5 1.64
2 0.563 0.506 0.434- 6 1.63 8 1.65
3 0.279 0.350 0.667- 7 1.63 5 1.63
4 0.215 0.576 0.551- 18 0.97 7 1.66
5 0.326 0.230 0.567- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.600 0.348 0.450- 12 1.49 11 1.49 2 1.63 1 1.63
7 0.234 0.504 0.699- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.589 0.666 0.403- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.109 0.650- 5 1.48
10 0.224 0.213 0.462- 5 1.48
11 0.650 0.297 0.318- 6 1.49
12 0.703 0.332 0.557- 6 1.49
13 0.107 0.502 0.778- 7 1.49
14 0.342 0.572 0.776- 7 1.49
15 0.469 0.742 0.448- 8 1.49
16 0.610 0.684 0.257- 8 1.49
17 0.709 0.714 0.478- 8 1.50
18 0.178 0.665 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)
0.468016120 0.261672480 0.492101310
0.563470840 0.506239540 0.433648920
0.279381610 0.350451600 0.667352700
0.214749580 0.576285090 0.551397560
0.326043900 0.230327460 0.567246100
0.600056980 0.348046910 0.449618840
0.234234750 0.503844670 0.698960820
0.588619810 0.665990590 0.403227810
0.344174520 0.108960590 0.649884870
0.223748480 0.212970120 0.462330550
0.649926010 0.296817370 0.318327140
0.702765970 0.331638940 0.556951420
0.107344490 0.501979110 0.777549720
0.342124800 0.572273720 0.775922110
0.469129350 0.741939680 0.448072990
0.609528900 0.684424450 0.256564810
0.709205620 0.713524370 0.478284950
0.177564200 0.665131070 0.543615700
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)
0.46801612 0.26167248 0.49210131
0.56347084 0.50623954 0.43364892
0.27938161 0.35045160 0.66735270
0.21474958 0.57628509 0.55139756
0.32604390 0.23032746 0.56724610
0.60005698 0.34804691 0.44961884
0.23423475 0.50384467 0.69896082
0.58861981 0.66599059 0.40322781
0.34417452 0.10896059 0.64988487
0.22374848 0.21297012 0.46233055
0.64992601 0.29681737 0.31832714
0.70276597 0.33163894 0.55695142
0.10734449 0.50197911 0.77754972
0.34212480 0.57227372 0.77592211
0.46912935 0.74193968 0.44807299
0.60952890 0.68442445 0.25656481
0.70920562 0.71352437 0.47828495
0.17756420 0.66513107 0.54361570
position of ions in cartesian coordinates (Angst):
4.68016120 2.61672480 4.92101310
5.63470840 5.06239540 4.33648920
2.79381610 3.50451600 6.67352700
2.14749580 5.76285090 5.51397560
3.26043900 2.30327460 5.67246100
6.00056980 3.48046910 4.49618840
2.34234750 5.03844670 6.98960820
5.88619810 6.65990590 4.03227810
3.44174520 1.08960590 6.49884870
2.23748480 2.12970120 4.62330550
6.49926010 2.96817370 3.18327140
7.02765970 3.31638940 5.56951420
1.07344490 5.01979110 7.77549720
3.42124800 5.72273720 7.75922110
4.69129350 7.41939680 4.48072990
6.09528900 6.84424450 2.56564810
7.09205620 7.13524370 4.78284950
1.77564200 6.65131070 5.43615700
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 4066 (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) : 0.3665464E+03 (-0.1431037E+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 = 858.34383318
-Hartree energ DENC = -2651.10937262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81768780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00805667
eigenvalues EBANDS = -273.23861194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.54641108 eV
energy without entropy = 366.53835441 energy(sigma->0) = 366.54372552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3655221E+03 (-0.3538230E+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 = 858.34383318
-Hartree energ DENC = -2651.10937262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81768780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00285631
eigenvalues EBANDS = -638.75553455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.02428811 eV
energy without entropy = 1.02143180 energy(sigma->0) = 1.02333601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9705314E+02 (-0.9675851E+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 = 858.34383318
-Hartree energ DENC = -2651.10937262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81768780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02394231
eigenvalues EBANDS = -735.82976016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02885150 eV
energy without entropy = -96.05279381 energy(sigma->0) = -96.03683227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4372168E+01 (-0.4363530E+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 = 858.34383318
-Hartree energ DENC = -2651.10937262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81768780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02712699
eigenvalues EBANDS = -740.20511250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40101916 eV
energy without entropy = -100.42814615 energy(sigma->0) = -100.41006149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8647109E-01 (-0.8644215E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6930730 magnetization
Broyden mixing:
rms(total) = 0.22454E+01 rms(broyden)= 0.22443E+01
rms(prec ) = 0.27596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2651.10937262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81768780
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705465
eigenvalues EBANDS = -740.29151125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48749025 eV
energy without entropy = -100.51454490 energy(sigma->0) = -100.49650846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8789945E+01 (-0.3151268E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1304860 magnetization
Broyden mixing:
rms(total) = 0.11771E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2755.96549591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62684767
PAW double counting = 3128.83618269 -3067.28794954
entropy T*S EENTRO = 0.02590823
eigenvalues EBANDS = -631.91202261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69754510 eV
energy without entropy = -91.72345333 energy(sigma->0) = -91.70618118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8592413E+00 (-0.1845310E+00)
number of electron 50.0000019 magnetization
augmentation part 2.0434853 magnetization
Broyden mixing:
rms(total) = 0.48631E+00 rms(broyden)= 0.48621E+00
rms(prec ) = 0.59757E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1217 1.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2782.99974383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75908497
PAW double counting = 4782.03647123 -4720.62205730
entropy T*S EENTRO = 0.02534892
eigenvalues EBANDS = -606.01639221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83830384 eV
energy without entropy = -90.86365277 energy(sigma->0) = -90.84675348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4110198E+00 (-0.5429209E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0622406 magnetization
Broyden mixing:
rms(total) = 0.18131E+00 rms(broyden)= 0.18127E+00
rms(prec ) = 0.24950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4096
2.1009 1.0639 1.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2798.71266471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02678562
PAW double counting = 5502.48562565 -5441.08328727
entropy T*S EENTRO = 0.02484053
eigenvalues EBANDS = -591.14756821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42728401 eV
energy without entropy = -90.45212454 energy(sigma->0) = -90.43556418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8994621E-01 (-0.1567442E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0721661 magnetization
Broyden mixing:
rms(total) = 0.60679E-01 rms(broyden)= 0.60565E-01
rms(prec ) = 0.11376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
2.2615 1.1208 1.1208 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2812.85897635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94367045
PAW double counting = 5819.63211870 -5758.27786617
entropy T*S EENTRO = 0.02612986
eigenvalues EBANDS = -577.78139866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33733780 eV
energy without entropy = -90.36346765 energy(sigma->0) = -90.34604775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1677789E-01 (-0.3741852E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0644652 magnetization
Broyden mixing:
rms(total) = 0.36258E-01 rms(broyden)= 0.36249E-01
rms(prec ) = 0.73185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.1953 1.6910 1.0435 1.0435 0.7652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2819.45329098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26819437
PAW double counting = 5874.48785824 -5813.15640840
entropy T*S EENTRO = 0.02456407
eigenvalues EBANDS = -571.47046157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32055991 eV
energy without entropy = -90.34512398 energy(sigma->0) = -90.32874793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2141153E-02 (-0.1638220E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0578239 magnetization
Broyden mixing:
rms(total) = 0.30341E-01 rms(broyden)= 0.30276E-01
rms(prec ) = 0.57658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.3230 2.3230 1.0375 1.0375 0.7835 0.7835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2824.41175050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41052910
PAW double counting = 5845.75503456 -5784.40770047
entropy T*S EENTRO = 0.02405123
eigenvalues EBANDS = -566.67184936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32270106 eV
energy without entropy = -90.34675229 energy(sigma->0) = -90.33071814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2035236E-02 (-0.4155408E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0597944 magnetization
Broyden mixing:
rms(total) = 0.18015E-01 rms(broyden)= 0.17924E-01
rms(prec ) = 0.36519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.5133 2.5133 1.1775 1.1775 0.9626 0.6894 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2826.90809583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46260649
PAW double counting = 5817.43891270 -5756.07188561
entropy T*S EENTRO = 0.02495884
eigenvalues EBANDS = -564.25021726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32473630 eV
energy without entropy = -90.34969513 energy(sigma->0) = -90.33305591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3029989E-02 (-0.3955802E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0628332 magnetization
Broyden mixing:
rms(total) = 0.11490E-01 rms(broyden)= 0.11475E-01
rms(prec ) = 0.22007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3870
2.7582 2.4550 1.3433 1.1326 1.1326 0.8987 0.6877 0.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2828.29343890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47215945
PAW double counting = 5799.36789674 -5737.98306094
entropy T*S EENTRO = 0.02420379
eigenvalues EBANDS = -562.89451080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32776629 eV
energy without entropy = -90.35197007 energy(sigma->0) = -90.33583422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3063603E-02 (-0.1874317E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0617498 magnetization
Broyden mixing:
rms(total) = 0.63726E-02 rms(broyden)= 0.63712E-02
rms(prec ) = 0.13213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
4.0821 2.5135 2.0236 1.1456 1.1456 1.0280 0.9104 0.6698 0.6698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2829.89250657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51113241
PAW double counting = 5801.08227100 -5739.69917886
entropy T*S EENTRO = 0.02424999
eigenvalues EBANDS = -561.33578223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33082989 eV
energy without entropy = -90.35507988 energy(sigma->0) = -90.33891322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3209771E-02 (-0.1232398E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0599649 magnetization
Broyden mixing:
rms(total) = 0.70609E-02 rms(broyden)= 0.70543E-02
rms(prec ) = 0.11365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
4.4727 2.5733 2.3333 1.0755 1.0755 1.1439 1.1439 0.9228 0.6825 0.6825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.00147736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52100072
PAW double counting = 5799.21162650 -5737.82862200
entropy T*S EENTRO = 0.02410562
eigenvalues EBANDS = -560.23965753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33403966 eV
energy without entropy = -90.35814528 energy(sigma->0) = -90.34207487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2027880E-02 (-0.6144419E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0612589 magnetization
Broyden mixing:
rms(total) = 0.42868E-02 rms(broyden)= 0.42596E-02
rms(prec ) = 0.73734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7115
5.6754 2.7157 2.3530 1.6710 1.1107 1.1107 0.6852 0.6852 0.9633 0.9633
0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.12940185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51384041
PAW double counting = 5798.92519131 -5737.54049162
entropy T*S EENTRO = 0.02442356
eigenvalues EBANDS = -560.10861373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33606754 eV
energy without entropy = -90.36049110 energy(sigma->0) = -90.34420873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1384109E-02 (-0.3755657E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0614973 magnetization
Broyden mixing:
rms(total) = 0.40985E-02 rms(broyden)= 0.40973E-02
rms(prec ) = 0.56701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
5.8683 2.8978 2.2469 1.9589 1.1182 1.1182 0.8659 0.8659 0.9446 0.8385
0.6770 0.6770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.10450241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50443258
PAW double counting = 5797.20481756 -5735.82004537
entropy T*S EENTRO = 0.02430839
eigenvalues EBANDS = -560.12544677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33745165 eV
energy without entropy = -90.36176003 energy(sigma->0) = -90.34555444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4989984E-03 (-0.9076493E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0613044 magnetization
Broyden mixing:
rms(total) = 0.22391E-02 rms(broyden)= 0.22386E-02
rms(prec ) = 0.32627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7088
6.3495 3.0298 2.3529 1.7654 1.0475 1.0475 1.2021 1.2021 1.1132 0.6824
0.6824 0.8697 0.8697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.12166921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50334418
PAW double counting = 5798.29395294 -5736.90932142
entropy T*S EENTRO = 0.02429315
eigenvalues EBANDS = -560.10753467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33795065 eV
energy without entropy = -90.36224380 energy(sigma->0) = -90.34604837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3501801E-03 (-0.1460243E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0608111 magnetization
Broyden mixing:
rms(total) = 0.15483E-02 rms(broyden)= 0.15422E-02
rms(prec ) = 0.20512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
6.6157 3.2080 2.4192 2.1648 0.9548 0.9548 1.2669 1.1027 1.1027 0.6826
0.6826 1.0028 1.0028 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.16229163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50566317
PAW double counting = 5799.96050094 -5738.57612776
entropy T*S EENTRO = 0.02422995
eigenvalues EBANDS = -560.06925987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33830083 eV
energy without entropy = -90.36253078 energy(sigma->0) = -90.34637748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1564706E-03 (-0.1833480E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0608124 magnetization
Broyden mixing:
rms(total) = 0.12139E-02 rms(broyden)= 0.12138E-02
rms(prec ) = 0.15493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7729
7.1383 3.6597 2.4214 2.4214 1.0974 1.0974 1.1805 1.1805 1.2286 1.2286
0.6835 0.6835 0.9520 0.8104 0.8104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.17034643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50588324
PAW double counting = 5799.73463186 -5738.35009827
entropy T*S EENTRO = 0.02424019
eigenvalues EBANDS = -560.06175227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33845730 eV
energy without entropy = -90.36269749 energy(sigma->0) = -90.34653736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.8376474E-04 (-0.2199196E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0608593 magnetization
Broyden mixing:
rms(total) = 0.65456E-03 rms(broyden)= 0.65354E-03
rms(prec ) = 0.98684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8316
7.5157 4.2989 2.6544 2.3337 1.9217 1.0782 1.0782 1.1222 1.1222 1.1773
0.9970 0.9970 0.6823 0.6823 0.8220 0.8220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.15517560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50502081
PAW double counting = 5798.82755240 -5737.44289232
entropy T*S EENTRO = 0.02422661
eigenvalues EBANDS = -560.07625734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33854106 eV
energy without entropy = -90.36276767 energy(sigma->0) = -90.34661660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.4920685E-04 (-0.6715207E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0608949 magnetization
Broyden mixing:
rms(total) = 0.20335E-03 rms(broyden)= 0.20169E-03
rms(prec ) = 0.27645E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
7.6794 4.5589 2.6865 2.4443 2.0568 1.0830 1.0830 1.1187 1.1187 1.2710
0.6826 0.6826 0.9900 0.9900 0.9194 0.9194 0.7727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.15455023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50531626
PAW double counting = 5798.67291525 -5737.28826091
entropy T*S EENTRO = 0.02424433
eigenvalues EBANDS = -560.07723935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33859027 eV
energy without entropy = -90.36283460 energy(sigma->0) = -90.34667171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1170144E-04 (-0.2908105E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0609366 magnetization
Broyden mixing:
rms(total) = 0.20638E-03 rms(broyden)= 0.20587E-03
rms(prec ) = 0.27594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
7.7007 4.7132 2.7226 2.5003 2.0981 1.1334 1.1334 1.1347 1.1347 1.1637
1.1637 0.9529 0.9529 0.6827 0.6827 0.9370 0.8053 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.14722970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50497616
PAW double counting = 5798.45762283 -5737.07290106
entropy T*S EENTRO = 0.02424851
eigenvalues EBANDS = -560.08430310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33860197 eV
energy without entropy = -90.36285048 energy(sigma->0) = -90.34668481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3688099E-05 (-0.5884730E-07)
number of electron 50.0000019 magnetization
augmentation part 2.0609366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.34383318
-Hartree energ DENC = -2831.14854166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50507416
PAW double counting = 5798.49573578 -5737.11104943
entropy T*S EENTRO = 0.02424810
eigenvalues EBANDS = -560.08305700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33860566 eV
energy without entropy = -90.36285376 energy(sigma->0) = -90.34668836
--------------------------------------------------------------------------------------------------------
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 -79.6536 2 -79.6151 3 -79.6360 4 -79.5008 5 -93.0334
6 -93.0628 7 -92.9166 8 -92.7186 9 -39.6395 10 -39.5996
11 -39.5407 12 -39.5307 13 -39.4696 14 -39.4115 15 -39.6821
16 -39.6522 17 -39.6482 18 -43.9577
E-fermi : -5.6599 XC(G=0): -2.6787 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1746 2.00000
2 -23.9251 2.00000
3 -23.5938 2.00000
4 -23.3095 2.00000
5 -14.1634 2.00000
6 -13.4761 2.00000
7 -12.5215 2.00000
8 -11.5261 2.00000
9 -10.4244 2.00000
10 -9.8309 2.00000
11 -9.4377 2.00000
12 -9.2653 2.00000
13 -8.7994 2.00000
14 -8.5454 2.00000
15 -8.5189 2.00000
16 -8.0411 2.00000
17 -7.8595 2.00000
18 -7.3605 2.00000
19 -7.1702 2.00000
20 -7.0636 2.00000
21 -6.7355 2.00000
22 -6.4209 2.00000
23 -6.2034 2.00083
24 -5.8511 2.03994
25 -5.8115 1.95704
26 -0.0934 0.00000
27 0.1315 0.00000
28 0.4828 0.00000
29 0.6592 0.00000
30 0.9984 0.00000
31 1.1957 0.00000
32 1.3979 0.00000
33 1.4923 0.00000
34 1.6002 0.00000
35 1.6807 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1751 2.00000
2 -23.9256 2.00000
3 -23.5944 2.00000
4 -23.3100 2.00000
5 -14.1636 2.00000
6 -13.4767 2.00000
7 -12.5216 2.00000
8 -11.5271 2.00000
9 -10.4228 2.00000
10 -9.8318 2.00000
11 -9.4370 2.00000
12 -9.2692 2.00000
13 -8.7996 2.00000
14 -8.5430 2.00000
15 -8.5192 2.00000
16 -8.0426 2.00000
17 -7.8605 2.00000
18 -7.3603 2.00000
19 -7.1699 2.00000
20 -7.0646 2.00000
21 -6.7385 2.00000
22 -6.4232 2.00000
23 -6.2035 2.00083
24 -5.8502 2.03873
25 -5.8157 1.96915
26 0.1016 0.00000
27 0.2071 0.00000
28 0.4288 0.00000
29 0.5900 0.00000
30 0.9545 0.00000
31 1.0447 0.00000
32 1.3847 0.00000
33 1.4574 0.00000
34 1.5583 0.00000
35 1.5921 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1751 2.00000
2 -23.9255 2.00000
3 -23.5942 2.00000
4 -23.3102 2.00000
5 -14.1632 2.00000
6 -13.4766 2.00000
7 -12.5230 2.00000
8 -11.5266 2.00000
9 -10.4198 2.00000
10 -9.8332 2.00000
11 -9.4438 2.00000
12 -9.2658 2.00000
13 -8.7978 2.00000
14 -8.5434 2.00000
15 -8.5173 2.00000
16 -8.0436 2.00000
17 -7.8632 2.00000
18 -7.3606 2.00000
19 -7.1719 2.00000
20 -7.0623 2.00000
21 -6.7364 2.00000
22 -6.4219 2.00000
23 -6.2059 2.00078
24 -5.8515 2.04046
25 -5.8090 1.94968
26 -0.0262 0.00000
27 0.2210 0.00000
28 0.5225 0.00000
29 0.6905 0.00000
30 0.8267 0.00000
31 1.0204 0.00000
32 1.2020 0.00000
33 1.5152 0.00000
34 1.6307 0.00000
35 1.7922 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1752 2.00000
2 -23.9256 2.00000
3 -23.5943 2.00000
4 -23.3100 2.00000
5 -14.1636 2.00000
6 -13.4764 2.00000
7 -12.5218 2.00000
8 -11.5267 2.00000
9 -10.4244 2.00000
10 -9.8315 2.00000
11 -9.4381 2.00000
12 -9.2658 2.00000
13 -8.7997 2.00000
14 -8.5460 2.00000
15 -8.5194 2.00000
16 -8.0419 2.00000
17 -7.8602 2.00000
18 -7.3611 2.00000
19 -7.1704 2.00000
20 -7.0645 2.00000
21 -6.7361 2.00000
22 -6.4216 2.00000
23 -6.2044 2.00081
24 -5.8512 2.04006
25 -5.8130 1.96153
26 -0.0447 0.00000
27 0.1609 0.00000
28 0.5890 0.00000
29 0.6784 0.00000
30 0.7347 0.00000
31 1.2186 0.00000
32 1.3539 0.00000
33 1.4515 0.00000
34 1.6451 0.00000
35 1.6670 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1751 2.00000
2 -23.9254 2.00000
3 -23.5943 2.00000
4 -23.3101 2.00000
5 -14.1631 2.00000
6 -13.4767 2.00000
7 -12.5226 2.00000
8 -11.5272 2.00000
9 -10.4179 2.00000
10 -9.8337 2.00000
11 -9.4428 2.00000
12 -9.2693 2.00000
13 -8.7976 2.00000
14 -8.5410 2.00000
15 -8.5165 2.00000
16 -8.0449 2.00000
17 -7.8635 2.00000
18 -7.3595 2.00000
19 -7.1712 2.00000
20 -7.0625 2.00000
21 -6.7385 2.00000
22 -6.4233 2.00000
23 -6.2052 2.00079
24 -5.8497 2.03809
25 -5.8125 1.96010
26 0.1709 0.00000
27 0.2683 0.00000
28 0.5229 0.00000
29 0.6086 0.00000
30 0.8377 0.00000
31 0.9884 0.00000
32 1.2411 0.00000
33 1.3595 0.00000
34 1.4683 0.00000
35 1.6484 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1749 2.00000
2 -23.9255 2.00000
3 -23.5943 2.00000
4 -23.3100 2.00000
5 -14.1632 2.00000
6 -13.4765 2.00000
7 -12.5230 2.00000
8 -11.5267 2.00000
9 -10.4195 2.00000
10 -9.8335 2.00000
11 -9.4437 2.00000
12 -9.2658 2.00000
13 -8.7976 2.00000
14 -8.5434 2.00000
15 -8.5173 2.00000
16 -8.0437 2.00000
17 -7.8632 2.00000
18 -7.3604 2.00000
19 -7.1713 2.00000
20 -7.0624 2.00000
21 -6.7365 2.00000
22 -6.4217 2.00000
23 -6.2064 2.00077
24 -5.8508 2.03945
25 -5.8098 1.95214
26 -0.0076 0.00000
27 0.2842 0.00000
28 0.5336 0.00000
29 0.6970 0.00000
30 0.8600 0.00000
31 0.9605 0.00000
32 1.2979 0.00000
33 1.4007 0.00000
34 1.5526 0.00000
35 1.6251 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1750 2.00000
2 -23.9256 2.00000
3 -23.5944 2.00000
4 -23.3099 2.00000
5 -14.1636 2.00000
6 -13.4766 2.00000
7 -12.5216 2.00000
8 -11.5272 2.00000
9 -10.4226 2.00000
10 -9.8321 2.00000
11 -9.4371 2.00000
12 -9.2693 2.00000
13 -8.7994 2.00000
14 -8.5432 2.00000
15 -8.5191 2.00000
16 -8.0430 2.00000
17 -7.8604 2.00000
18 -7.3600 2.00000
19 -7.1693 2.00000
20 -7.0646 2.00000
21 -6.7383 2.00000
22 -6.4230 2.00000
23 -6.2039 2.00082
24 -5.8491 2.03720
25 -5.8169 1.97219
26 0.0965 0.00000
27 0.2374 0.00000
28 0.5693 0.00000
29 0.6682 0.00000
30 0.8892 0.00000
31 0.9960 0.00000
32 1.2426 0.00000
33 1.3419 0.00000
34 1.5608 0.00000
35 1.6558 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1747 2.00000
2 -23.9251 2.00000
3 -23.5939 2.00000
4 -23.3097 2.00000
5 -14.1630 2.00000
6 -13.4765 2.00000
7 -12.5224 2.00000
8 -11.5267 2.00000
9 -10.4175 2.00000
10 -9.8337 2.00000
11 -9.4425 2.00000
12 -9.2690 2.00000
13 -8.7970 2.00000
14 -8.5408 2.00000
15 -8.5162 2.00000
16 -8.0447 2.00000
17 -7.8631 2.00000
18 -7.3586 2.00000
19 -7.1698 2.00000
20 -7.0620 2.00000
21 -6.7380 2.00000
22 -6.4227 2.00000
23 -6.2052 2.00079
24 -5.8483 2.03601
25 -5.8131 1.96181
26 0.1556 0.00000
27 0.3197 0.00000
28 0.5900 0.00000
29 0.6197 0.00000
30 0.9159 0.00000
31 1.0538 0.00000
32 1.1005 0.00000
33 1.3159 0.00000
34 1.4991 0.00000
35 1.6545 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
13.677 -16.758 -0.027 -0.016 0.004 0.034 0.020 -0.005
-16.758 20.562 0.035 0.020 -0.005 -0.044 -0.025 0.007
-0.027 0.035 -10.243 0.020 -0.054 12.651 -0.026 0.072
-0.016 0.020 0.020 -10.234 0.058 -0.026 12.640 -0.077
0.004 -0.005 -0.054 0.058 -10.339 0.072 -0.077 12.780
0.034 -0.044 12.651 -0.026 0.072 -15.544 0.035 -0.097
0.020 -0.025 -0.026 12.640 -0.077 0.035 -15.529 0.103
-0.005 0.007 0.072 -0.077 12.780 -0.097 0.103 -15.718
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.095 0.055 -0.015 0.038 0.022 -0.006
0.584 0.140 0.088 0.051 -0.013 0.017 0.010 -0.003
0.095 0.088 2.281 -0.044 0.112 0.287 -0.027 0.074
0.055 0.051 -0.044 2.282 -0.111 -0.027 0.279 -0.078
-0.015 -0.013 0.112 -0.111 2.487 0.074 -0.078 0.420
0.038 0.017 0.287 -0.027 0.074 0.040 -0.008 0.021
0.022 0.010 -0.027 0.279 -0.078 -0.008 0.039 -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 359.16991 945.93665 -446.76476 -67.98041 -138.31618 -495.35628
Hartree 1097.73671 1340.33501 393.08483 -36.80398 -92.74120 -356.93215
E(xc) -204.48737 -203.44306 -204.60606 -0.12903 -0.12130 -0.27745
Local -2047.21768 -2825.71075 -541.57425 95.19843 225.77214 841.88654
n-local 15.60187 15.59873 16.28957 -0.40297 -0.06498 0.18493
augment 8.14782 5.95726 8.20598 0.61317 0.24657 0.34489
Kinetic 760.75461 711.50594 764.67980 9.25725 5.34862 10.25335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7610809 -2.2871693 -3.1518298 -0.2475527 0.1236662 0.1038361
in kB -4.4237412 -3.6644508 -5.0497903 -0.3966233 0.1981352 0.1663639
external PRESSURE = -4.3793274 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.152E+03 0.585E+02 0.485E+02 -.163E+03 -.649E+02 -.162E+01 0.112E+02 0.646E+01 0.682E-03 -.709E-03 -.413E-03
-.456E+02 -.685E+02 0.498E+02 0.330E+02 0.686E+02 -.472E+02 0.125E+02 -.491E-01 -.260E+01 0.538E-03 -.730E-03 0.848E-04
0.635E+02 0.797E+02 -.151E+03 -.639E+02 -.868E+02 0.165E+03 0.430E+00 0.702E+01 -.134E+02 0.351E-03 -.107E-02 -.234E-03
0.854E+02 -.103E+03 0.999E+02 -.733E+02 0.792E+02 -.126E+03 -.122E+02 0.235E+02 0.256E+02 0.148E-03 -.763E-04 0.152E-03
0.774E+02 0.155E+03 0.606E+01 -.797E+02 -.158E+03 -.673E+01 0.245E+01 0.300E+01 0.606E+00 0.723E-03 -.654E-03 -.544E-03
-.150E+03 0.701E+02 0.413E+02 0.154E+03 -.713E+02 -.418E+02 -.362E+01 0.106E+01 0.439E+00 0.447E-04 -.874E-03 0.866E-04
0.540E+02 -.759E+02 -.155E+03 -.545E+02 0.782E+02 0.157E+03 0.503E+00 -.202E+01 -.241E+01 0.431E-04 -.191E-03 0.361E-03
-.459E+02 -.141E+03 0.463E+02 0.464E+02 0.144E+03 -.471E+02 -.375E+00 -.339E+01 0.729E+00 0.125E-03 0.374E-03 -.109E-03
0.148E+01 0.448E+02 -.258E+02 -.108E+01 -.475E+02 0.277E+02 -.405E+00 0.263E+01 -.181E+01 0.681E-04 -.457E-04 -.557E-04
0.374E+02 0.223E+02 0.330E+02 -.398E+02 -.227E+02 -.355E+02 0.224E+01 0.349E+00 0.231E+01 0.991E-04 -.773E-04 -.114E-04
-.259E+02 0.214E+02 0.422E+02 0.269E+02 -.225E+02 -.448E+02 -.105E+01 0.106E+01 0.275E+01 -.219E-04 -.955E-04 0.113E-03
-.410E+02 0.121E+02 -.272E+02 0.431E+02 -.125E+02 0.294E+02 -.214E+01 0.349E+00 -.224E+01 -.665E-04 -.687E-04 -.105E-03
0.384E+02 -.569E+01 -.346E+02 -.410E+02 0.563E+01 0.362E+02 0.266E+01 0.515E-01 -.165E+01 -.129E-03 -.462E-04 0.780E-04
-.218E+02 -.267E+02 -.389E+02 0.241E+02 0.281E+02 0.405E+02 -.227E+01 -.144E+01 -.161E+01 0.125E-03 0.833E-04 0.728E-04
0.167E+02 -.336E+02 -.126E+01 -.193E+02 0.353E+02 0.222E+01 0.255E+01 -.159E+01 -.959E+00 0.940E-04 0.126E-03 -.274E-04
-.101E+02 -.171E+02 0.409E+02 0.106E+02 0.175E+02 -.439E+02 -.426E+00 -.368E+00 0.305E+01 0.122E-04 0.829E-04 0.309E-04
-.321E+02 -.240E+02 -.130E+02 0.345E+02 0.249E+02 0.145E+02 -.246E+01 -.971E+00 -.154E+01 -.870E-04 0.202E-04 -.553E-04
0.452E+02 -.948E+02 0.146E+02 -.484E+02 0.103E+03 -.154E+02 0.321E+01 -.770E+01 0.946E+00 -.138E-03 0.460E-03 -.134E-04
-----------------------------------------------------------------------------------------------
0.266E-02 -.327E+02 -.147E+02 0.107E-12 0.142E-13 0.231E-13 0.227E-01 0.327E+02 0.147E+02 0.261E-02 -.349E-02 -.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68016 2.61672 4.92101 0.053948 0.040980 -0.028755
5.63471 5.06240 4.33649 -0.037085 0.052758 0.065194
2.79382 3.50452 6.67353 0.061666 -0.080420 0.152775
2.14750 5.76285 5.51398 -0.024683 -0.146643 -0.030577
3.26044 2.30327 5.67246 0.101553 0.086604 -0.066770
6.00057 3.48047 4.49619 0.180254 -0.062154 -0.041466
2.34235 5.03845 6.98961 -0.030981 0.290032 -0.051227
5.88620 6.65991 4.03228 0.080130 -0.150679 0.020115
3.44175 1.08961 6.49885 0.000354 -0.125250 0.061970
2.23748 2.12970 4.62331 -0.179172 -0.090150 -0.146448
6.49926 2.96817 3.18327 -0.069017 -0.009910 0.100833
7.02766 3.31639 5.56951 -0.028879 0.028618 -0.052843
1.07344 5.01979 7.77550 0.016959 -0.009679 -0.035758
3.42125 5.72274 7.75922 0.004512 -0.052581 0.032704
4.69129 7.41940 4.48073 -0.052779 0.063017 0.006613
6.09529 6.84424 2.56565 0.014344 0.060942 0.013440
7.09206 7.13524 4.78285 -0.044816 -0.002346 -0.056236
1.77564 6.65131 5.43616 -0.046308 0.106862 0.056436
-----------------------------------------------------------------------------------
total drift: 0.027923 -0.021284 -0.007691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3386056595 eV
energy without entropy= -90.3628537609 energy(sigma->0) = -90.34668836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.985 0.004 4.219
3 1.232 2.990 0.004 4.227
4 1.242 2.953 0.010 4.206
5 0.671 0.964 0.317 1.952
6 0.667 0.957 0.316 1.939
7 0.672 0.962 0.306 1.940
8 0.686 0.976 0.205 1.867
9 0.153 0.001 0.000 0.154
10 0.154 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.78 1.17 26.11
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): 162.287
User time (sec): 161.447
System time (sec): 0.840
Elapsed time (sec): 162.451
Maximum memory used (kb): 882400.
Average memory used (kb): N/A
Minor page faults: 141420
Major page faults: 0
Voluntary context switches: 3202