iterations/neb0_image05_iter41_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:22:54
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 0.469 0.227 0.484- 5 1.62 6 1.64
2 0.530 0.476 0.407- 6 1.64 8 1.68
3 0.334 0.371 0.659- 7 1.60 5 1.64
4 0.349 0.610 0.566- 18 1.12 7 1.69 8 2.08
5 0.333 0.232 0.571- 9 1.46 10 1.47 1 1.62 3 1.64
6 0.591 0.327 0.440- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.284 0.519 0.692- 14 1.49 13 1.50 3 1.60 4 1.69
8 0.501 0.640 0.427- 17 1.49 16 1.52 2 1.68 15 1.70 4 2.08
9 0.331 0.118 0.663- 5 1.46
10 0.216 0.233 0.483- 5 1.47
11 0.658 0.256 0.328- 6 1.49
12 0.690 0.334 0.550- 6 1.48
13 0.135 0.529 0.696- 7 1.50
14 0.342 0.566 0.821- 7 1.49
15 0.384 0.763 0.425- 8 1.70
16 0.536 0.684 0.286- 8 1.52
17 0.594 0.686 0.534- 8 1.49
18 0.330 0.698 0.499- 4 1.12
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)
0.469493920 0.226923340 0.483626300
0.530031540 0.476368950 0.406726870
0.334360730 0.370960920 0.658762560
0.349172090 0.610495220 0.565521620
0.332904610 0.232194530 0.571128340
0.591204560 0.327462660 0.440200560
0.284465510 0.519136800 0.691553770
0.501491980 0.640346300 0.427350600
0.330845800 0.118051300 0.662847540
0.215735250 0.232723480 0.482520470
0.658438370 0.256103400 0.328402160
0.690171400 0.333841340 0.550230340
0.134581790 0.529277460 0.696052030
0.341741540 0.566226830 0.821122220
0.384494410 0.763244360 0.425077680
0.536385700 0.684478380 0.286411780
0.594457870 0.686255910 0.534149120
0.330109070 0.698426790 0.499374020
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)
0.46949392 0.22692334 0.48362630
0.53003154 0.47636895 0.40672687
0.33436073 0.37096092 0.65876256
0.34917209 0.61049522 0.56552162
0.33290461 0.23219453 0.57112834
0.59120456 0.32746266 0.44020056
0.28446551 0.51913680 0.69155377
0.50149198 0.64034630 0.42735060
0.33084580 0.11805130 0.66284754
0.21573525 0.23272348 0.48252047
0.65843837 0.25610340 0.32840216
0.69017140 0.33384134 0.55023034
0.13458179 0.52927746 0.69605203
0.34174154 0.56622683 0.82112222
0.38449441 0.76324436 0.42507768
0.53638570 0.68447838 0.28641178
0.59445787 0.68625591 0.53414912
0.33010907 0.69842679 0.49937402
position of ions in cartesian coordinates (Angst):
4.69493920 2.26923340 4.83626300
5.30031540 4.76368950 4.06726870
3.34360730 3.70960920 6.58762560
3.49172090 6.10495220 5.65521620
3.32904610 2.32194530 5.71128340
5.91204560 3.27462660 4.40200560
2.84465510 5.19136800 6.91553770
5.01491980 6.40346300 4.27350600
3.30845800 1.18051300 6.62847540
2.15735250 2.32723480 4.82520470
6.58438370 2.56103400 3.28402160
6.90171400 3.33841340 5.50230340
1.34581790 5.29277460 6.96052030
3.41741540 5.66226830 8.21122220
3.84494410 7.63244360 4.25077680
5.36385700 6.84478380 2.86411780
5.94457870 6.86255910 5.34149120
3.30109070 6.98426790 4.99374020
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1342
Maximum index for augmentation-charges 4056 (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) : 0.3728963E+03 (-0.1431233E+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 = 1133.40482989
-Hartree energ DENC = -2925.81536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64686838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00015601
eigenvalues EBANDS = -268.06468919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.89630394 eV
energy without entropy = 372.89645995 energy(sigma->0) = 372.89635594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3684748E+03 (-0.3569215E+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 = 1133.40482989
-Hartree energ DENC = -2925.81536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64686838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00336483
eigenvalues EBANDS = -636.54298285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42153112 eV
energy without entropy = 4.41816629 energy(sigma->0) = 4.42040951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9782253E+02 (-0.9744525E+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 = 1133.40482989
-Hartree energ DENC = -2925.81536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64686838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01197501
eigenvalues EBANDS = -734.37412580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.40100165 eV
energy without entropy = -93.41297666 energy(sigma->0) = -93.40499332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4939187E+01 (-0.4924227E+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 = 1133.40482989
-Hartree energ DENC = -2925.81536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64686838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161718
eigenvalues EBANDS = -739.31295511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.34018880 eV
energy without entropy = -98.35180598 energy(sigma->0) = -98.34406119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1051648E+00 (-0.1051271E+00)
number of electron 49.9999992 magnetization
augmentation part 2.6755859 magnetization
Broyden mixing:
rms(total) = 0.22098E+01 rms(broyden)= 0.22089E+01
rms(prec ) = 0.27090E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -2925.81536712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64686838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01161436
eigenvalues EBANDS = -739.41811712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.44535362 eV
energy without entropy = -98.45696798 energy(sigma->0) = -98.44922507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8340397E+01 (-0.2952862E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1152392 magnetization
Broyden mixing:
rms(total) = 0.11452E+01 rms(broyden)= 0.11448E+01
rms(prec ) = 0.12784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
1.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3026.76466941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18478090
PAW double counting = 3093.03917009 -3031.39167878
entropy T*S EENTRO = 0.01225410
eigenvalues EBANDS = -635.22479416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10495617 eV
energy without entropy = -90.11721027 energy(sigma->0) = -90.10904087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8396127E+00 (-0.1653119E+00)
number of electron 49.9999994 magnetization
augmentation part 2.0315256 magnetization
Broyden mixing:
rms(total) = 0.47053E+00 rms(broyden)= 0.47046E+00
rms(prec ) = 0.57666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1049 1.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3051.98821566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18496364
PAW double counting = 4683.54136430 -4622.00048503
entropy T*S EENTRO = 0.01259475
eigenvalues EBANDS = -611.05554656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.26534348 eV
energy without entropy = -89.27793822 energy(sigma->0) = -89.26954172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781634E+00 (-0.5768021E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0517430 magnetization
Broyden mixing:
rms(total) = 0.16525E+00 rms(broyden)= 0.16523E+00
rms(prec ) = 0.22764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4504
2.1566 1.0973 1.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3067.85141383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42739282
PAW double counting = 5396.75129367 -5335.21221505
entropy T*S EENTRO = 0.01251944
eigenvalues EBANDS = -596.05473816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.88718003 eV
energy without entropy = -88.89969947 energy(sigma->0) = -88.89135318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8989106E-01 (-0.1357166E-01)
number of electron 49.9999995 magnetization
augmentation part 2.0523339 magnetization
Broyden mixing:
rms(total) = 0.45339E-01 rms(broyden)= 0.45315E-01
rms(prec ) = 0.90250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4381
2.3114 1.0826 1.0826 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3083.91904700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39800685
PAW double counting = 5682.90429563 -5621.41965343
entropy T*S EENTRO = 0.01234788
eigenvalues EBANDS = -580.81321999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79728897 eV
energy without entropy = -88.80963685 energy(sigma->0) = -88.80140493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9688497E-02 (-0.2465549E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0454733 magnetization
Broyden mixing:
rms(total) = 0.29055E-01 rms(broyden)= 0.29048E-01
rms(prec ) = 0.60128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5833
2.3500 2.3500 0.9482 1.1340 1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3090.78640443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67481304
PAW double counting = 5708.76099825 -5647.28426130
entropy T*S EENTRO = 0.01236356
eigenvalues EBANDS = -574.20509068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78760047 eV
energy without entropy = -88.79996404 energy(sigma->0) = -88.79172166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.2402450E-02 (-0.1335065E-02)
number of electron 49.9999995 magnetization
augmentation part 2.0497771 magnetization
Broyden mixing:
rms(total) = 0.16541E-01 rms(broyden)= 0.16530E-01
rms(prec ) = 0.35039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
2.3723 2.3723 0.9733 0.9733 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3095.06464048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73639362
PAW double counting = 5651.84161906 -5590.32891673
entropy T*S EENTRO = 0.01249727
eigenvalues EBANDS = -570.02693677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79000292 eV
energy without entropy = -88.80250020 energy(sigma->0) = -88.79416868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1569367E-02 (-0.2959400E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0462743 magnetization
Broyden mixing:
rms(total) = 0.10859E-01 rms(broyden)= 0.10856E-01
rms(prec ) = 0.25519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.8239 2.4189 1.2755 1.2755 0.8943 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3097.04688529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80363797
PAW double counting = 5660.99252500 -5599.48389730
entropy T*S EENTRO = 0.01241306
eigenvalues EBANDS = -568.10934682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79157229 eV
energy without entropy = -88.80398535 energy(sigma->0) = -88.79570998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.4511980E-02 (-0.4605977E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0482504 magnetization
Broyden mixing:
rms(total) = 0.10833E-01 rms(broyden)= 0.10825E-01
rms(prec ) = 0.17694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5478
3.1519 2.4685 1.7638 1.0979 1.0979 0.9103 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3098.95078362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81620230
PAW double counting = 5645.60322200 -5584.07937316
entropy T*S EENTRO = 0.01231577
eigenvalues EBANDS = -566.23764865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79608427 eV
energy without entropy = -88.80840004 energy(sigma->0) = -88.80018953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2144237E-02 (-0.6649556E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0474876 magnetization
Broyden mixing:
rms(total) = 0.63154E-02 rms(broyden)= 0.63148E-02
rms(prec ) = 0.10970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
3.9916 2.6534 2.0734 1.1192 1.1192 1.0902 1.0902 0.8909 0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3099.79324611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82807873
PAW double counting = 5645.92223385 -5584.39890909
entropy T*S EENTRO = 0.01236591
eigenvalues EBANDS = -565.40873289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.79822851 eV
energy without entropy = -88.81059442 energy(sigma->0) = -88.80235048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3007990E-02 (-0.1868344E-03)
number of electron 49.9999995 magnetization
augmentation part 2.0465570 magnetization
Broyden mixing:
rms(total) = 0.56076E-02 rms(broyden)= 0.56003E-02
rms(prec ) = 0.83250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
5.3976 2.7213 2.1901 1.4180 1.0870 1.0870 0.9608 0.9058 1.0309 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.46555966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83430033
PAW double counting = 5646.81625620 -5585.29385169
entropy T*S EENTRO = 0.01242314
eigenvalues EBANDS = -564.74478591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80123650 eV
energy without entropy = -88.81365964 energy(sigma->0) = -88.80537754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.1860125E-02 (-0.5107368E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0467767 magnetization
Broyden mixing:
rms(total) = 0.23680E-02 rms(broyden)= 0.23664E-02
rms(prec ) = 0.37857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7173
5.5577 2.6350 2.3766 1.0097 1.0097 1.0372 1.0372 1.2582 1.1582 1.0210
0.7902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.56602134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82875028
PAW double counting = 5647.08985983 -5585.56671129
entropy T*S EENTRO = 0.01237067
eigenvalues EBANDS = -564.64132587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80309662 eV
energy without entropy = -88.81546729 energy(sigma->0) = -88.80722018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8224317E-03 (-0.1718708E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0466194 magnetization
Broyden mixing:
rms(total) = 0.17190E-02 rms(broyden)= 0.17177E-02
rms(prec ) = 0.27905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
6.5675 2.9302 2.5589 1.9807 0.9921 0.9921 1.1589 1.1589 1.0370 1.0370
0.9160 0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.67267757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83163063
PAW double counting = 5649.59728876 -5588.07487063
entropy T*S EENTRO = 0.01237198
eigenvalues EBANDS = -564.53764331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80391905 eV
energy without entropy = -88.81629104 energy(sigma->0) = -88.80804305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.8896192E-03 (-0.1321443E-04)
number of electron 49.9999995 magnetization
augmentation part 2.0470207 magnetization
Broyden mixing:
rms(total) = 0.10549E-02 rms(broyden)= 0.10543E-02
rms(prec ) = 0.15402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
6.8787 3.3132 2.5873 2.1085 0.9944 0.9944 1.2660 1.0764 1.0764 0.8913
0.8913 1.0083 1.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.59003373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82389283
PAW double counting = 5648.27099451 -5586.74793679
entropy T*S EENTRO = 0.01237892
eigenvalues EBANDS = -564.61408551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80480867 eV
energy without entropy = -88.81718759 energy(sigma->0) = -88.80893498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1824317E-03 (-0.2171721E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0470008 magnetization
Broyden mixing:
rms(total) = 0.66943E-03 rms(broyden)= 0.66915E-03
rms(prec ) = 0.96454E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9124
7.2488 3.8425 2.6441 2.2870 1.6232 0.9805 0.9805 1.1740 1.1740 1.0622
1.0622 0.9089 0.9089 0.8766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.59710261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82412686
PAW double counting = 5648.43349783 -5586.91052173
entropy T*S EENTRO = 0.01238034
eigenvalues EBANDS = -564.60735288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80499111 eV
energy without entropy = -88.81737144 energy(sigma->0) = -88.80911788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.1505069E-03 (-0.2449157E-05)
number of electron 49.9999995 magnetization
augmentation part 2.0469070 magnetization
Broyden mixing:
rms(total) = 0.41591E-03 rms(broyden)= 0.41545E-03
rms(prec ) = 0.56159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8944
7.4621 4.1079 2.5109 2.4613 1.7736 0.9844 0.9844 1.0803 1.0803 1.0853
1.0853 1.0147 1.0147 0.8857 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.58352111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82384924
PAW double counting = 5648.60332325 -5587.08032188
entropy T*S EENTRO = 0.01237386
eigenvalues EBANDS = -564.62082606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80514161 eV
energy without entropy = -88.81751547 energy(sigma->0) = -88.80926623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3356050E-04 (-0.6804359E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0469042 magnetization
Broyden mixing:
rms(total) = 0.40345E-03 rms(broyden)= 0.40330E-03
rms(prec ) = 0.52216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
7.7122 4.4470 2.5860 2.5860 1.7995 1.1831 1.1831 0.9908 0.9908 1.3000
1.0981 1.0981 0.9429 0.9429 0.9583 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.57223389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82342325
PAW double counting = 5648.38449531 -5586.86144987
entropy T*S EENTRO = 0.01237216
eigenvalues EBANDS = -564.63176321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80517517 eV
energy without entropy = -88.81754733 energy(sigma->0) = -88.80929923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2749816E-04 (-0.3961967E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0469313 magnetization
Broyden mixing:
rms(total) = 0.20747E-03 rms(broyden)= 0.20738E-03
rms(prec ) = 0.27432E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9489
7.8792 4.8330 2.8671 2.5064 2.0767 1.7193 0.9971 0.9971 1.1274 1.1274
1.1201 1.1201 1.0271 1.0271 0.9315 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.56858343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82325711
PAW double counting = 5648.06464544 -5586.54157482
entropy T*S EENTRO = 0.01237484
eigenvalues EBANDS = -564.63530289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80520267 eV
energy without entropy = -88.81757751 energy(sigma->0) = -88.80932762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1036148E-04 (-0.3643399E-06)
number of electron 49.9999995 magnetization
augmentation part 2.0469145 magnetization
Broyden mixing:
rms(total) = 0.20423E-03 rms(broyden)= 0.20404E-03
rms(prec ) = 0.25332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
7.8917 4.9400 2.9518 2.5717 2.1812 1.7677 1.1673 1.1673 1.0107 1.0107
1.1561 1.1561 1.0396 1.0396 0.9469 0.9469 0.8745 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.57617068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82367867
PAW double counting = 5648.14369703 -5586.62071542
entropy T*S EENTRO = 0.01237744
eigenvalues EBANDS = -564.62806116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80521303 eV
energy without entropy = -88.81759047 energy(sigma->0) = -88.80933884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1352502E-05 (-0.7977376E-07)
number of electron 49.9999995 magnetization
augmentation part 2.0469145 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40482989
-Hartree energ DENC = -3100.57610148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82363963
PAW double counting = 5648.26118285 -5586.73820497
entropy T*S EENTRO = 0.01237627
eigenvalues EBANDS = -564.62808778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.80521438 eV
energy without entropy = -88.81759065 energy(sigma->0) = -88.80933981
--------------------------------------------------------------------------------------------------------
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 -79.5868 2 -79.4300 3 -79.8925 4 -79.9158 5 -93.0809
6 -92.9571 7 -93.2964 8 -93.3195 9 -39.7898 10 -39.7727
11 -39.4946 12 -39.4401 13 -39.8519 14 -39.7711 15 -39.6317
16 -39.1054 17 -39.5610 18 -42.6434
E-fermi : -5.3516 XC(G=0): -2.5902 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4353 2.00000
2 -23.8674 2.00000
3 -23.6873 2.00000
4 -23.1590 2.00000
5 -14.6341 2.00000
6 -13.4242 2.00000
7 -13.2170 2.00000
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10 -10.0229 2.00000
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12 -9.3838 2.00000
13 -9.0496 2.00000
14 -8.8599 2.00000
15 -8.4011 2.00000
16 -8.2410 2.00000
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20 -6.9421 2.00000
21 -6.8773 2.00000
22 -6.2822 2.00000
23 -6.2205 2.00000
24 -5.8507 2.00236
25 -5.5160 1.99078
26 -0.3890 -0.00000
27 0.0561 0.00000
28 0.3829 0.00000
29 0.6634 0.00000
30 0.8044 0.00000
31 1.0125 0.00000
32 1.3598 0.00000
33 1.5796 0.00000
34 1.6215 0.00000
35 1.6577 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4358 2.00000
2 -23.8679 2.00000
3 -23.6877 2.00000
4 -23.1596 2.00000
5 -14.6343 2.00000
6 -13.4246 2.00000
7 -13.2172 2.00000
8 -11.5276 2.00000
9 -10.5198 2.00000
10 -10.0244 2.00000
11 -9.5430 2.00000
12 -9.3849 2.00000
13 -9.0504 2.00000
14 -8.8589 2.00000
15 -8.4013 2.00000
16 -8.2416 2.00000
17 -7.9847 2.00000
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19 -7.2996 2.00000
20 -6.9442 2.00000
21 -6.8786 2.00000
22 -6.2802 2.00000
23 -6.2217 2.00000
24 -5.8541 2.00219
25 -5.5172 1.99374
26 -0.3602 -0.00000
27 0.2204 0.00000
28 0.4066 0.00000
29 0.6041 0.00000
30 0.6864 0.00000
31 0.9931 0.00000
32 1.1115 0.00000
33 1.4774 0.00000
34 1.5755 0.00000
35 1.7445 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4357 2.00000
2 -23.8679 2.00000
3 -23.6877 2.00000
4 -23.1596 2.00000
5 -14.6334 2.00000
6 -13.4269 2.00000
7 -13.2172 2.00000
8 -11.5255 2.00000
9 -10.5161 2.00000
10 -10.0234 2.00000
11 -9.5468 2.00000
12 -9.3942 2.00000
13 -9.0499 2.00000
14 -8.8583 2.00000
15 -8.4010 2.00000
16 -8.2411 2.00000
17 -7.9839 2.00000
18 -7.3525 2.00000
19 -7.2982 2.00000
20 -6.9408 2.00000
21 -6.8724 2.00000
22 -6.2830 2.00000
23 -6.2176 2.00000
24 -5.8615 2.00185
25 -5.5223 2.00494
26 -0.3537 -0.00000
27 0.0781 0.00000
28 0.3504 0.00000
29 0.6739 0.00000
30 0.9440 0.00000
31 1.0241 0.00000
32 1.2877 0.00000
33 1.3279 0.00000
34 1.5134 0.00000
35 1.6314 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4358 2.00000
2 -23.8679 2.00000
3 -23.6876 2.00000
4 -23.1596 2.00000
5 -14.6343 2.00000
6 -13.4245 2.00000
7 -13.2171 2.00000
8 -11.5275 2.00000
9 -10.5208 2.00000
10 -10.0234 2.00000
11 -9.5432 2.00000
12 -9.3842 2.00000
13 -9.0515 2.00000
14 -8.8600 2.00000
15 -8.4008 2.00000
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17 -7.9841 2.00000
18 -7.3584 2.00000
19 -7.2994 2.00000
20 -6.9427 2.00000
21 -6.8769 2.00000
22 -6.2835 2.00000
23 -6.2223 2.00000
24 -5.8510 2.00235
25 -5.5159 1.99064
26 -0.3812 -0.00000
27 0.1545 0.00000
28 0.3757 0.00000
29 0.5853 0.00000
30 0.8347 0.00000
31 1.0295 0.00000
32 1.2151 0.00000
33 1.4202 0.00000
34 1.5918 0.00000
35 1.7341 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4357 2.00000
2 -23.8679 2.00000
3 -23.6877 2.00000
4 -23.1595 2.00000
5 -14.6333 2.00000
6 -13.4270 2.00000
7 -13.2172 2.00000
8 -11.5255 2.00000
9 -10.5146 2.00000
10 -10.0244 2.00000
11 -9.5466 2.00000
12 -9.3948 2.00000
13 -9.0502 2.00000
14 -8.8569 2.00000
15 -8.4006 2.00000
16 -8.2411 2.00000
17 -7.9847 2.00000
18 -7.3524 2.00000
19 -7.2980 2.00000
20 -6.9420 2.00000
21 -6.8730 2.00000
22 -6.2802 2.00000
23 -6.2180 2.00000
24 -5.8643 2.00174
25 -5.5226 2.00551
26 -0.3294 -0.00000
27 0.2037 0.00000
28 0.4419 0.00000
29 0.6154 0.00000
30 0.8124 0.00000
31 1.0184 0.00000
32 1.1636 0.00000
33 1.3715 0.00000
34 1.4273 0.00000
35 1.5100 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4357 2.00000
2 -23.8680 2.00000
3 -23.6877 2.00000
4 -23.1595 2.00000
5 -14.6334 2.00000
6 -13.4268 2.00000
7 -13.2171 2.00000
8 -11.5255 2.00000
9 -10.5157 2.00000
10 -10.0233 2.00000
11 -9.5468 2.00000
12 -9.3941 2.00000
13 -9.0513 2.00000
14 -8.8581 2.00000
15 -8.4001 2.00000
16 -8.2419 2.00000
17 -7.9838 2.00000
18 -7.3529 2.00000
19 -7.2978 2.00000
20 -6.9407 2.00000
21 -6.8713 2.00000
22 -6.2835 2.00000
23 -6.2187 2.00000
24 -5.8612 2.00186
25 -5.5214 2.00308
26 -0.3640 -0.00000
27 0.1155 0.00000
28 0.4835 0.00000
29 0.6738 0.00000
30 0.9253 0.00000
31 1.0000 0.00000
32 1.1496 0.00000
33 1.3631 0.00000
34 1.4004 0.00000
35 1.6429 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4358 2.00000
2 -23.8679 2.00000
3 -23.6877 2.00000
4 -23.1595 2.00000
5 -14.6343 2.00000
6 -13.4246 2.00000
7 -13.2171 2.00000
8 -11.5276 2.00000
9 -10.5193 2.00000
10 -10.0244 2.00000
11 -9.5430 2.00000
12 -9.3849 2.00000
13 -9.0518 2.00000
14 -8.8584 2.00000
15 -8.4004 2.00000
16 -8.2423 2.00000
17 -7.9850 2.00000
18 -7.3582 2.00000
19 -7.2994 2.00000
20 -6.9440 2.00000
21 -6.8771 2.00000
22 -6.2808 2.00000
23 -6.2227 2.00000
24 -5.8538 2.00221
25 -5.5164 1.99180
26 -0.3711 -0.00000
27 0.3059 0.00000
28 0.4147 0.00000
29 0.6169 0.00000
30 0.7674 0.00000
31 0.9565 0.00000
32 1.2086 0.00000
33 1.3700 0.00000
34 1.5211 0.00000
35 1.6247 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4353 2.00000
2 -23.8675 2.00000
3 -23.6873 2.00000
4 -23.1592 2.00000
5 -14.6332 2.00000
6 -13.4267 2.00000
7 -13.2169 2.00000
8 -11.5252 2.00000
9 -10.5139 2.00000
10 -10.0241 2.00000
11 -9.5463 2.00000
12 -9.3945 2.00000
13 -9.0515 2.00000
14 -8.8562 2.00000
15 -8.3995 2.00000
16 -8.2415 2.00000
17 -7.9842 2.00000
18 -7.3521 2.00000
19 -7.2972 2.00000
20 -6.9413 2.00000
21 -6.8712 2.00000
22 -6.2803 2.00000
23 -6.2184 2.00000
24 -5.8633 2.00178
25 -5.5215 2.00318
26 -0.3509 -0.00000
27 0.2299 0.00000
28 0.5453 0.00000
29 0.6176 0.00000
30 0.8907 0.00000
31 1.0772 0.00000
32 1.2167 0.00000
33 1.2765 0.00000
34 1.3711 0.00000
35 1.6017 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
13.660 -16.737 -0.050 -0.023 0.011 0.062 0.029 -0.013
-16.737 20.535 0.063 0.029 -0.013 -0.080 -0.037 0.017
-0.050 0.063 -10.234 0.014 -0.041 12.638 -0.018 0.054
-0.023 0.029 0.014 -10.229 0.061 -0.018 12.632 -0.081
0.011 -0.013 -0.041 0.061 -10.317 0.054 -0.081 12.749
0.062 -0.080 12.638 -0.018 0.054 -15.525 0.025 -0.073
0.029 -0.037 -0.018 12.632 -0.081 0.025 -15.517 0.109
-0.013 0.017 0.054 -0.081 12.749 -0.073 0.109 -15.675
total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.177 0.080 -0.037 0.072 0.032 -0.015
0.583 0.145 0.160 0.073 -0.033 0.033 0.015 -0.006
0.177 0.160 2.296 -0.026 0.076 0.295 -0.019 0.055
0.080 0.073 -0.026 2.304 -0.127 -0.019 0.292 -0.083
-0.037 -0.033 0.076 -0.127 2.465 0.055 -0.084 0.408
0.072 0.033 0.295 -0.019 0.055 0.043 -0.006 0.016
0.032 0.015 -0.019 0.292 -0.084 -0.006 0.043 -0.023
-0.015 -0.006 0.055 -0.083 0.408 0.016 -0.023 0.075
------------------------ 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 -14.11862 1321.80250 -174.28118 -90.85269 -81.55898 -719.18400
Hartree 740.22769 1717.20774 643.14370 -53.80723 -48.45858 -492.82172
E(xc) -204.34377 -203.46796 -204.43963 -0.05056 -0.37778 -0.70509
Local -1308.44679 -3589.37832 -1061.25109 140.15968 123.77398 1195.15339
n-local 14.08607 15.24808 15.82322 -1.96881 1.64110 1.39541
augment 7.84111 6.49862 7.85080 0.53334 0.15068 0.47401
Kinetic 754.83854 722.14680 762.74944 7.58334 4.92968 15.32871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3827092 -2.4094968 -2.8716905 1.5970580 0.1001030 -0.3592909
in kB -3.8175226 -3.8604412 -4.6009573 2.5587702 0.1603828 -0.5756477
external PRESSURE = -4.0929737 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
-----------------------------------------------------------------------------------------------
-.461E+02 0.206E+03 0.703E+02 0.504E+02 -.226E+03 -.797E+02 -.429E+01 0.200E+02 0.923E+01 0.196E-03 -.602E-03 -.263E-03
-.841E+02 -.371E+02 0.151E+03 0.787E+02 0.372E+02 -.162E+03 0.530E+01 -.206E+00 0.109E+02 0.250E-03 0.170E-03 -.112E-03
0.535E+02 0.687E+02 -.168E+03 -.419E+02 -.738E+02 0.178E+03 -.115E+02 0.403E+01 -.906E+01 -.165E-03 -.440E-04 0.533E-04
0.734E+02 -.138E+03 -.302E+02 -.643E+02 0.137E+03 0.271E+02 -.945E+01 0.171E+01 0.277E+01 0.640E-04 0.401E-03 -.128E-03
0.124E+03 0.147E+03 -.194E+02 -.126E+03 -.150E+03 0.188E+02 0.184E+01 0.261E+01 0.725E+00 0.348E-03 -.224E-03 -.314E-03
-.176E+03 0.586E+02 0.496E+02 0.180E+03 -.609E+02 -.483E+02 -.361E+01 0.249E+01 -.129E+01 -.858E-04 -.692E-03 0.919E-04
0.117E+03 -.775E+02 -.152E+03 -.118E+03 0.768E+02 0.154E+03 0.120E+01 0.179E+01 -.273E+01 -.132E-03 -.578E-04 0.249E-03
-.474E+02 -.145E+03 0.659E+02 0.582E+02 0.150E+03 -.689E+02 -.104E+02 -.453E+01 0.288E+01 0.114E-03 0.512E-03 -.128E-03
0.107E+02 0.420E+02 -.307E+02 -.108E+02 -.449E+02 0.331E+02 0.304E-01 0.259E+01 -.208E+01 0.583E-05 -.374E-04 -.355E-04
0.470E+02 0.167E+02 0.263E+02 -.499E+02 -.167E+02 -.285E+02 0.260E+01 -.470E-02 0.199E+01 0.195E-05 -.358E-04 -.163E-04
-.333E+02 0.241E+02 0.374E+02 0.346E+02 -.254E+02 -.400E+02 -.146E+01 0.161E+01 0.232E+01 0.407E-05 -.555E-04 0.844E-05
-.473E+02 0.616E+01 -.275E+02 0.495E+02 -.586E+01 0.300E+02 -.214E+01 -.856E-01 -.234E+01 0.140E-04 -.370E-04 -.251E-04
0.504E+02 -.930E+01 -.150E+02 -.533E+02 0.954E+01 0.150E+02 0.308E+01 -.195E+00 -.129E+00 -.216E-04 -.149E-05 0.190E-04
-.558E+01 -.190E+02 -.496E+02 0.681E+01 0.200E+02 0.522E+02 -.121E+01 -.101E+01 -.275E+01 -.722E-06 0.200E-04 0.321E-04
0.116E+02 -.441E+02 0.244E+02 -.119E+02 0.458E+02 -.255E+02 0.540E+00 -.205E+01 0.833E+00 0.518E-04 0.539E-04 -.315E-04
-.140E+02 -.250E+02 0.431E+02 0.147E+02 0.258E+02 -.455E+02 -.650E+00 -.859E+00 0.273E+01 0.114E-04 0.540E-04 0.975E-05
-.398E+02 -.294E+02 -.225E+02 0.417E+02 0.306E+02 0.246E+02 -.195E+01 -.926E+00 -.229E+01 -.138E-04 0.442E-04 -.404E-04
0.373E+02 -.688E+02 0.336E+02 -.386E+02 0.711E+02 -.343E+02 0.131E+01 -.267E+01 0.166E+01 0.780E-05 0.183E-03 -.120E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.243E+02 -.133E+02 -.142E-13 0.142E-13 -.639E-13 -.308E+02 0.243E+02 0.133E+02 0.649E-03 -.349E-03 -.750E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69494 2.26923 4.83626 0.020625 -0.297887 -0.159716
5.30032 4.76369 4.06727 -0.129465 -0.049569 -0.031272
3.34361 3.70961 6.58763 0.085163 -1.069186 0.312398
3.49172 6.10495 5.65522 -0.415531 0.131189 -0.269454
3.32905 2.32195 5.71128 -0.022620 0.186589 0.119864
5.91205 3.27463 4.40201 0.091638 0.177612 -0.010380
2.84466 5.19137 6.91554 -0.130608 1.176512 -0.169478
5.01492 6.40346 4.27351 0.397608 0.121521 -0.147490
3.30846 1.18051 6.62848 -0.016615 -0.302245 0.258003
2.15735 2.32723 4.82520 -0.302323 -0.012349 -0.233235
6.58438 2.56103 3.28402 -0.114646 0.337626 -0.296110
6.90171 3.33841 5.50230 0.051257 0.220529 0.224854
1.34582 5.29277 6.96052 0.215121 0.045390 -0.154023
3.41742 5.66227 8.21122 0.011057 -0.073392 -0.114118
3.84494 7.63244 4.25078 0.274923 -0.300013 -0.340827
5.36386 6.84478 2.86412 0.055392 -0.126525 0.294391
5.94458 6.86256 5.34149 0.002884 0.240286 -0.209791
3.30109 6.98427 4.99374 -0.073860 -0.406087 0.926382
-----------------------------------------------------------------------------------
total drift: -0.001066 -0.002567 0.001494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.8052143846 eV
energy without entropy= -88.8175906528 energy(sigma->0) = -88.80933981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.983 0.006 4.227
2 1.232 2.967 0.004 4.203
3 1.234 3.001 0.005 4.239
4 1.248 2.926 0.006 4.179
5 0.677 0.980 0.320 1.976
6 0.669 0.959 0.310 1.939
7 0.674 0.960 0.304 1.938
8 0.661 0.868 0.225 1.754
9 0.155 0.001 0.000 0.156
10 0.155 0.001 0.000 0.156
11 0.152 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.148 0.001 0.000 0.149
16 0.149 0.001 0.000 0.149
17 0.151 0.001 0.000 0.152
18 0.118 0.005 0.000 0.123
--------------------------------------------------
tot 9.12 15.65 1.18 25.95
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.547
User time (sec): 162.711
System time (sec): 0.836
Elapsed time (sec): 164.137
Maximum memory used (kb): 892276.
Average memory used (kb): N/A
Minor page faults: 147787
Major page faults: 0
Voluntary context switches: 7141