./iterations/neb0_image04_iter289_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 09:59:37
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 0.470 0.260 0.491- 6 1.63 5 1.64
2 0.565 0.505 0.439- 6 1.63 8 1.65
3 0.280 0.354 0.666- 7 1.64 5 1.64
4 0.202 0.576 0.549- 18 0.96 7 1.65
5 0.326 0.232 0.566- 9 1.50 10 1.51 3 1.64 1 1.64
6 0.603 0.346 0.451- 11 1.49 12 1.49 1 1.63 2 1.63
7 0.232 0.508 0.697- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.590 0.664 0.405- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.344 0.111 0.652- 5 1.50
10 0.224 0.210 0.458- 5 1.51
11 0.651 0.298 0.318- 6 1.49
12 0.705 0.327 0.558- 6 1.49
13 0.109 0.500 0.781- 7 1.49
14 0.342 0.578 0.768- 7 1.49
15 0.473 0.744 0.455- 8 1.50
16 0.604 0.683 0.258- 8 1.49
17 0.714 0.711 0.476- 8 1.50
18 0.173 0.667 0.542- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469929110 0.260410610 0.491127900
0.564874730 0.504676710 0.439321290
0.280325390 0.353821100 0.666347030
0.202200220 0.575513150 0.549152150
0.326499140 0.232019790 0.566383040
0.602672260 0.346275350 0.450606810
0.231661460 0.507635760 0.696846200
0.590283980 0.664071820 0.405293070
0.344208850 0.110850590 0.652453230
0.224459220 0.210093870 0.457822930
0.651152110 0.297724210 0.318471470
0.705037890 0.326957120 0.557735900
0.109331080 0.500043990 0.781070160
0.342194950 0.577649720 0.768323200
0.473336460 0.743535530 0.454805540
0.604471350 0.682844680 0.257661600
0.714019250 0.711038610 0.475518820
0.173428480 0.667355110 0.542118020
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)
0.46992911 0.26041061 0.49112790
0.56487473 0.50467671 0.43932129
0.28032539 0.35382110 0.66634703
0.20220022 0.57551315 0.54915215
0.32649914 0.23201979 0.56638304
0.60267226 0.34627535 0.45060681
0.23166146 0.50763576 0.69684620
0.59028398 0.66407182 0.40529307
0.34420885 0.11085059 0.65245323
0.22445922 0.21009387 0.45782293
0.65115211 0.29772421 0.31847147
0.70503789 0.32695712 0.55773590
0.10933108 0.50004399 0.78107016
0.34219495 0.57764972 0.76832320
0.47333646 0.74353553 0.45480554
0.60447135 0.68284468 0.25766160
0.71401925 0.71103861 0.47551882
0.17342848 0.66735511 0.54211802
position of ions in cartesian coordinates (Angst):
4.69929110 2.60410610 4.91127900
5.64874730 5.04676710 4.39321290
2.80325390 3.53821100 6.66347030
2.02200220 5.75513150 5.49152150
3.26499140 2.32019790 5.66383040
6.02672260 3.46275350 4.50606810
2.31661460 5.07635760 6.96846200
5.90283980 6.64071820 4.05293070
3.44208850 1.10850590 6.52453230
2.24459220 2.10093870 4.57822930
6.51152110 2.97724210 3.18471470
7.05037890 3.26957120 5.57735900
1.09331080 5.00043990 7.81070160
3.42194950 5.77649720 7.68323200
4.73336460 7.43535530 4.54805540
6.04471350 6.82844680 2.57661600
7.14019250 7.11038610 4.75518820
1.73428480 6.67355110 5.42118020
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (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) : 0.3650779E+03 (-0.1430266E+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 = 844.12809585
-Hartree energ DENC = -2638.88335974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71640548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277101
eigenvalues EBANDS = -272.61085333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.07787726 eV
energy without entropy = 365.07510625 energy(sigma->0) = 365.07695359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3649396E+03 (-0.3542773E+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 = 844.12809585
-Hartree energ DENC = -2638.88335974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71640548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00301524
eigenvalues EBANDS = -637.55073039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.13824443 eV
energy without entropy = 0.13522919 energy(sigma->0) = 0.13723935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9614595E+02 (-0.9585136E+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 = 844.12809585
-Hartree energ DENC = -2638.88335974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71640548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01965849
eigenvalues EBANDS = -733.71332318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.00770511 eV
energy without entropy = -96.02736360 energy(sigma->0) = -96.01425794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4310087E+01 (-0.4302463E+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 = 844.12809585
-Hartree energ DENC = -2638.88335974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71640548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02601433
eigenvalues EBANDS = -738.02976603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31779211 eV
energy without entropy = -100.34380645 energy(sigma->0) = -100.32646356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8491810E-01 (-0.8489248E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6894779 magnetization
Broyden mixing:
rms(total) = 0.22283E+01 rms(broyden)= 0.22272E+01
rms(prec ) = 0.27431E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2638.88335974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71640548
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02563504
eigenvalues EBANDS = -738.11430484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40271022 eV
energy without entropy = -100.42834526 energy(sigma->0) = -100.41125523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8739479E+01 (-0.3162583E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1253678 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2743.33314801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.50364589
PAW double counting = 3105.69488273 -3044.12853468
entropy T*S EENTRO = 0.02511915
eigenvalues EBANDS = -630.18844306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66323093 eV
energy without entropy = -91.68835008 energy(sigma->0) = -91.67160398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8302104E+00 (-0.1824039E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0385627 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48408E+00
rms(prec ) = 0.59485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
1.1319 1.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2769.83604657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.59904759
PAW double counting = 4722.65167210 -4661.20583214
entropy T*S EENTRO = 0.02632892
eigenvalues EBANDS = -604.83143745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83302051 eV
energy without entropy = -90.85934943 energy(sigma->0) = -90.84179682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4043139E+00 (-0.5348406E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0578151 magnetization
Broyden mixing:
rms(total) = 0.17979E+00 rms(broyden)= 0.17975E+00
rms(prec ) = 0.24666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.1307 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2785.28649740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85085612
PAW double counting = 5419.89397406 -5358.45569309
entropy T*S EENTRO = 0.02467982
eigenvalues EBANDS = -590.21927321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42870664 eV
energy without entropy = -90.45338647 energy(sigma->0) = -90.43693325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9221071E-01 (-0.1491922E-01)
number of electron 50.0000049 magnetization
augmentation part 2.0664485 magnetization
Broyden mixing:
rms(total) = 0.55719E-01 rms(broyden)= 0.55643E-01
rms(prec ) = 0.10677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.2668 1.1260 1.1260 0.8172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2799.94960957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79949097
PAW double counting = 5727.72772049 -5666.33868596
entropy T*S EENTRO = 0.02622421
eigenvalues EBANDS = -576.36488312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33649593 eV
energy without entropy = -90.36272014 energy(sigma->0) = -90.34523734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1373266E-01 (-0.3600815E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0587492 magnetization
Broyden mixing:
rms(total) = 0.34974E-01 rms(broyden)= 0.34964E-01
rms(prec ) = 0.71558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3467
2.2125 1.6112 1.0433 1.0433 0.8230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2806.19458200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10006628
PAW double counting = 5772.74680233 -5711.37740481
entropy T*S EENTRO = 0.02533229
eigenvalues EBANDS = -570.38622442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32276327 eV
energy without entropy = -90.34809556 energy(sigma->0) = -90.33120737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2272085E-02 (-0.1339819E-02)
number of electron 50.0000049 magnetization
augmentation part 2.0537511 magnetization
Broyden mixing:
rms(total) = 0.29896E-01 rms(broyden)= 0.29828E-01
rms(prec ) = 0.57940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
2.3096 2.3096 1.0463 1.0463 0.7712 0.7712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2810.58250647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21895671
PAW double counting = 5745.40057592 -5684.01210108
entropy T*S EENTRO = 0.02439951
eigenvalues EBANDS = -566.13760698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32503536 eV
energy without entropy = -90.34943487 energy(sigma->0) = -90.33316853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1334654E-02 (-0.3737965E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0548073 magnetization
Broyden mixing:
rms(total) = 0.14703E-01 rms(broyden)= 0.14619E-01
rms(prec ) = 0.32748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
2.5079 2.5079 1.1666 1.1666 0.9525 0.7215 0.7215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2813.36744281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28944806
PAW double counting = 5724.57163762 -5663.16757459
entropy T*S EENTRO = 0.02536936
eigenvalues EBANDS = -563.44105469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32637001 eV
energy without entropy = -90.35173937 energy(sigma->0) = -90.33482647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3427499E-02 (-0.3380842E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0570827 magnetization
Broyden mixing:
rms(total) = 0.97886E-02 rms(broyden)= 0.97828E-02
rms(prec ) = 0.20451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
2.8360 2.4824 1.4137 1.1346 1.1346 0.8925 0.7091 0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2814.84975734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30034261
PAW double counting = 5708.34685400 -5646.92452989
entropy T*S EENTRO = 0.02478827
eigenvalues EBANDS = -561.99074221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32979751 eV
energy without entropy = -90.35458578 energy(sigma->0) = -90.33806027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3112909E-02 (-0.1328192E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0570580 magnetization
Broyden mixing:
rms(total) = 0.64813E-02 rms(broyden)= 0.64804E-02
rms(prec ) = 0.12972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
4.1164 2.5438 1.9713 1.1681 1.1681 1.0574 0.9378 0.6966 0.6966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2816.28715746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32730430
PAW double counting = 5703.77407491 -5642.35035472
entropy T*S EENTRO = 0.02482035
eigenvalues EBANDS = -560.58484485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33291042 eV
energy without entropy = -90.35773077 energy(sigma->0) = -90.34118387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3384493E-02 (-0.1121188E-03)
number of electron 50.0000049 magnetization
augmentation part 2.0552928 magnetization
Broyden mixing:
rms(total) = 0.54769E-02 rms(broyden)= 0.54722E-02
rms(prec ) = 0.91578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6320
4.6663 2.5986 2.2297 1.1307 1.1307 1.1147 1.1147 0.9180 0.7085 0.7085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.35311187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33871493
PAW double counting = 5703.87831924 -5642.45628849
entropy T*S EENTRO = 0.02468731
eigenvalues EBANDS = -559.53186308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33629491 eV
energy without entropy = -90.36098223 energy(sigma->0) = -90.34452402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1769495E-02 (-0.3313459E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0561440 magnetization
Broyden mixing:
rms(total) = 0.21862E-02 rms(broyden)= 0.21705E-02
rms(prec ) = 0.44371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
5.7314 2.7511 2.3771 1.3838 1.1690 1.1690 1.0956 1.0956 0.9068 0.7078
0.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.45751726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33231498
PAW double counting = 5704.18212701 -5642.75887419
entropy T*S EENTRO = 0.02489935
eigenvalues EBANDS = -559.42426134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33806441 eV
energy without entropy = -90.36296375 energy(sigma->0) = -90.34636419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1441201E-02 (-0.2792077E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0562486 magnetization
Broyden mixing:
rms(total) = 0.23892E-02 rms(broyden)= 0.23882E-02
rms(prec ) = 0.34358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7383
6.1255 2.9071 2.3802 1.9579 1.0586 1.0586 1.0943 1.0943 0.7078 0.7078
0.9072 0.8602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.52065787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32801483
PAW double counting = 5704.55626429 -5643.13418113
entropy T*S EENTRO = 0.02484130
eigenvalues EBANDS = -559.35703408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33950561 eV
energy without entropy = -90.36434690 energy(sigma->0) = -90.34778604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5188540E-03 (-0.5511449E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0561178 magnetization
Broyden mixing:
rms(total) = 0.13926E-02 rms(broyden)= 0.13924E-02
rms(prec ) = 0.21079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
6.8883 3.3993 2.4105 2.2474 1.1587 1.1587 1.2058 1.2058 0.7074 0.7074
1.1080 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.52356298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32640030
PAW double counting = 5704.91261592 -5643.49050261
entropy T*S EENTRO = 0.02485596
eigenvalues EBANDS = -559.35307810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34002446 eV
energy without entropy = -90.36488043 energy(sigma->0) = -90.34830978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 643
total energy-change (2. order) :-0.3407098E-03 (-0.1038495E-04)
number of electron 50.0000049 magnetization
augmentation part 2.0559217 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14333E-02
rms(prec ) = 0.18546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7784
6.9075 3.4996 2.4770 2.2558 1.5550 1.0278 1.0278 1.0381 1.0381 0.7076
0.7076 0.8494 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.52363186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32621538
PAW double counting = 5705.17412236 -5643.75156086
entropy T*S EENTRO = 0.02482432
eigenvalues EBANDS = -559.35358155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34036517 eV
energy without entropy = -90.36518949 energy(sigma->0) = -90.34863994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5807505E-04 (-0.1142736E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0559074 magnetization
Broyden mixing:
rms(total) = 0.10111E-02 rms(broyden)= 0.10110E-02
rms(prec ) = 0.13055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.3397 3.8330 2.4857 2.4857 1.5158 1.0808 1.0808 1.1602 1.1602 0.7084
0.7084 0.9797 0.9797 0.9300 0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.53292352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32681312
PAW double counting = 5704.92648545 -5643.50389961
entropy T*S EENTRO = 0.02482025
eigenvalues EBANDS = -559.34496598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34042325 eV
energy without entropy = -90.36524350 energy(sigma->0) = -90.34869666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6250065E-04 (-0.3335502E-05)
number of electron 50.0000049 magnetization
augmentation part 2.0559675 magnetization
Broyden mixing:
rms(total) = 0.64168E-03 rms(broyden)= 0.64031E-03
rms(prec ) = 0.87804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
7.4249 4.1933 2.5735 2.3359 1.4943 1.4943 1.0523 1.0523 1.1695 1.1695
0.7078 0.7078 1.0070 1.0070 0.8431 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.51714022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32607512
PAW double counting = 5704.22410025 -5642.80133846
entropy T*S EENTRO = 0.02480753
eigenvalues EBANDS = -559.36023701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34048575 eV
energy without entropy = -90.36529328 energy(sigma->0) = -90.34875492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2166815E-04 (-0.4548971E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0560081 magnetization
Broyden mixing:
rms(total) = 0.20658E-03 rms(broyden)= 0.20591E-03
rms(prec ) = 0.29086E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8312
7.6248 4.5048 2.6579 2.4693 1.8538 1.0365 1.0365 1.1708 1.1708 1.2582
1.2582 0.7078 0.7078 0.9926 0.9926 0.8856 0.8017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.51872198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32625468
PAW double counting = 5704.30559518 -5642.88285736
entropy T*S EENTRO = 0.02482108
eigenvalues EBANDS = -559.35884607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34050742 eV
energy without entropy = -90.36532850 energy(sigma->0) = -90.34878111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1484907E-04 (-0.3680304E-06)
number of electron 50.0000049 magnetization
augmentation part 2.0559780 magnetization
Broyden mixing:
rms(total) = 0.11685E-03 rms(broyden)= 0.11644E-03
rms(prec ) = 0.16619E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
7.6925 4.6582 2.8223 2.4915 1.9260 1.0459 1.0459 1.2386 1.2386 1.1887
1.1887 1.1297 0.7079 0.7079 0.9005 0.9005 0.8705 0.8420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.51839246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32631753
PAW double counting = 5704.15811666 -5642.73541456
entropy T*S EENTRO = 0.02482155
eigenvalues EBANDS = -559.35921803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34052226 eV
energy without entropy = -90.36534381 energy(sigma->0) = -90.34879611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3209288E-05 (-0.5158408E-07)
number of electron 50.0000049 magnetization
augmentation part 2.0559780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.12809585
-Hartree energ DENC = -2817.51693748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32626926
PAW double counting = 5704.17339368 -5642.75066610
entropy T*S EENTRO = 0.02482039
eigenvalues EBANDS = -559.36065226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34052547 eV
energy without entropy = -90.36534586 energy(sigma->0) = -90.34879894
--------------------------------------------------------------------------------------------------------
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 -79.6380 2 -79.6316 3 -79.5617 4 -79.5445 5 -93.1071
6 -93.0619 7 -92.9139 8 -92.7622 9 -39.5572 10 -39.5355
11 -39.6020 12 -39.5578 13 -39.4619 14 -39.4322 15 -39.6449
16 -39.6871 17 -39.6561 18 -44.0086
E-fermi : -5.6679 XC(G=0): -2.6849 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1464 2.00000
2 -23.9449 2.00000
3 -23.5600 2.00000
4 -23.2624 2.00000
5 -14.1179 2.00000
6 -13.4458 2.00000
7 -12.5081 2.00000
8 -11.5029 2.00000
9 -10.4320 2.00000
10 -9.8034 2.00000
11 -9.4428 2.00000
12 -9.2221 2.00000
13 -8.7866 2.00000
14 -8.5305 2.00000
15 -8.4556 2.00000
16 -8.0340 2.00000
17 -7.8279 2.00000
18 -7.4071 2.00000
19 -7.1732 2.00000
20 -7.0012 2.00000
21 -6.7528 2.00000
22 -6.4246 2.00000
23 -6.2012 2.00107
24 -5.8677 2.05008
25 -5.8164 1.94773
26 -0.1100 0.00000
27 0.1078 0.00000
28 0.4650 0.00000
29 0.6503 0.00000
30 0.9822 0.00000
31 1.2065 0.00000
32 1.3811 0.00000
33 1.4646 0.00000
34 1.5738 0.00000
35 1.6590 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9455 2.00000
3 -23.5605 2.00000
4 -23.2629 2.00000
5 -14.1181 2.00000
6 -13.4464 2.00000
7 -12.5082 2.00000
8 -11.5038 2.00000
9 -10.4305 2.00000
10 -9.8043 2.00000
11 -9.4422 2.00000
12 -9.2260 2.00000
13 -8.7868 2.00000
14 -8.5316 2.00000
15 -8.4525 2.00000
16 -8.0356 2.00000
17 -7.8289 2.00000
18 -7.4066 2.00000
19 -7.1737 2.00000
20 -7.0008 2.00000
21 -6.7567 2.00000
22 -6.4274 2.00000
23 -6.2010 2.00107
24 -5.8677 2.05013
25 -5.8198 1.95787
26 0.0828 0.00000
27 0.1803 0.00000
28 0.4156 0.00000
29 0.5786 0.00000
30 0.9477 0.00000
31 1.0450 0.00000
32 1.3745 0.00000
33 1.4619 0.00000
34 1.5242 0.00000
35 1.5571 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1468 2.00000
2 -23.9454 2.00000
3 -23.5604 2.00000
4 -23.2631 2.00000
5 -14.1177 2.00000
6 -13.4463 2.00000
7 -12.5096 2.00000
8 -11.5033 2.00000
9 -10.4277 2.00000
10 -9.8055 2.00000
11 -9.4493 2.00000
12 -9.2221 2.00000
13 -8.7850 2.00000
14 -8.5310 2.00000
15 -8.4521 2.00000
16 -8.0368 2.00000
17 -7.8302 2.00000
18 -7.4076 2.00000
19 -7.1751 2.00000
20 -6.9991 2.00000
21 -6.7542 2.00000
22 -6.4264 2.00000
23 -6.2035 2.00101
24 -5.8683 2.05066
25 -5.8136 1.93882
26 -0.0386 0.00000
27 0.2018 0.00000
28 0.5184 0.00000
29 0.6629 0.00000
30 0.8011 0.00000
31 0.9892 0.00000
32 1.2148 0.00000
33 1.4901 0.00000
34 1.5834 0.00000
35 1.7884 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1469 2.00000
2 -23.9455 2.00000
3 -23.5605 2.00000
4 -23.2628 2.00000
5 -14.1182 2.00000
6 -13.4461 2.00000
7 -12.5085 2.00000
8 -11.5034 2.00000
9 -10.4320 2.00000
10 -9.8041 2.00000
11 -9.4431 2.00000
12 -9.2227 2.00000
13 -8.7869 2.00000
14 -8.5312 2.00000
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17 -7.8285 2.00000
18 -7.4078 2.00000
19 -7.1736 2.00000
20 -7.0018 2.00000
21 -6.7535 2.00000
22 -6.4252 2.00000
23 -6.2023 2.00104
24 -5.8679 2.05026
25 -5.8176 1.95155
26 -0.0652 0.00000
27 0.1354 0.00000
28 0.5940 0.00000
29 0.6681 0.00000
30 0.7175 0.00000
31 1.1879 0.00000
32 1.3362 0.00000
33 1.4380 0.00000
34 1.6355 0.00000
35 1.6835 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1468 2.00000
2 -23.9454 2.00000
3 -23.5604 2.00000
4 -23.2630 2.00000
5 -14.1177 2.00000
6 -13.4465 2.00000
7 -12.5092 2.00000
8 -11.5039 2.00000
9 -10.4260 2.00000
10 -9.8059 2.00000
11 -9.4483 2.00000
12 -9.2255 2.00000
13 -8.7847 2.00000
14 -8.5315 2.00000
15 -8.4483 2.00000
16 -8.0381 2.00000
17 -7.8304 2.00000
18 -7.4062 2.00000
19 -7.1751 2.00000
20 -6.9980 2.00000
21 -6.7573 2.00000
22 -6.4283 2.00000
23 -6.2026 2.00103
24 -5.8674 2.04975
25 -5.8163 1.94755
26 0.1605 0.00000
27 0.2452 0.00000
28 0.5059 0.00000
29 0.5968 0.00000
30 0.8281 0.00000
31 0.9688 0.00000
32 1.2381 0.00000
33 1.3083 0.00000
34 1.4748 0.00000
35 1.6205 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9454 2.00000
3 -23.5605 2.00000
4 -23.2629 2.00000
5 -14.1177 2.00000
6 -13.4462 2.00000
7 -12.5097 2.00000
8 -11.5034 2.00000
9 -10.4274 2.00000
10 -9.8057 2.00000
11 -9.4492 2.00000
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13 -8.7847 2.00000
14 -8.5312 2.00000
15 -8.4519 2.00000
16 -8.0369 2.00000
17 -7.8302 2.00000
18 -7.4075 2.00000
19 -7.1746 2.00000
20 -6.9990 2.00000
21 -6.7543 2.00000
22 -6.4262 2.00000
23 -6.2040 2.00099
24 -5.8677 2.05011
25 -5.8142 1.94099
26 -0.0229 0.00000
27 0.2651 0.00000
28 0.5215 0.00000
29 0.6754 0.00000
30 0.8522 0.00000
31 0.9522 0.00000
32 1.2815 0.00000
33 1.3709 0.00000
34 1.5154 0.00000
35 1.6133 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1467 2.00000
2 -23.9455 2.00000
3 -23.5606 2.00000
4 -23.2629 2.00000
5 -14.1181 2.00000
6 -13.4464 2.00000
7 -12.5081 2.00000
8 -11.5040 2.00000
9 -10.4303 2.00000
10 -9.8046 2.00000
11 -9.4421 2.00000
12 -9.2261 2.00000
13 -8.7866 2.00000
14 -8.5318 2.00000
15 -8.4525 2.00000
16 -8.0359 2.00000
17 -7.8287 2.00000
18 -7.4064 2.00000
19 -7.1733 2.00000
20 -7.0007 2.00000
21 -6.7565 2.00000
22 -6.4271 2.00000
23 -6.2016 2.00106
24 -5.8666 2.04887
25 -5.8206 1.96039
26 0.0780 0.00000
27 0.2084 0.00000
28 0.5562 0.00000
29 0.6637 0.00000
30 0.8804 0.00000
31 0.9798 0.00000
32 1.2442 0.00000
33 1.3221 0.00000
34 1.5537 0.00000
35 1.6305 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1464 2.00000
2 -23.9450 2.00000
3 -23.5600 2.00000
4 -23.2626 2.00000
5 -14.1175 2.00000
6 -13.4462 2.00000
7 -12.5089 2.00000
8 -11.5035 2.00000
9 -10.4255 2.00000
10 -9.8058 2.00000
11 -9.4479 2.00000
12 -9.2253 2.00000
13 -8.7841 2.00000
14 -8.5315 2.00000
15 -8.4479 2.00000
16 -8.0379 2.00000
17 -7.8301 2.00000
18 -7.4055 2.00000
19 -7.1739 2.00000
20 -6.9972 2.00000
21 -6.7567 2.00000
22 -6.4277 2.00000
23 -6.2027 2.00103
24 -5.8659 2.04815
25 -5.8167 1.94879
26 0.1446 0.00000
27 0.2952 0.00000
28 0.5716 0.00000
29 0.6018 0.00000
30 0.9128 0.00000
31 1.0464 0.00000
32 1.0897 0.00000
33 1.2982 0.00000
34 1.4588 0.00000
35 1.6668 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
13.674 -16.755 -0.029 -0.016 0.003 0.036 0.020 -0.004
-16.755 20.558 0.037 0.021 -0.004 -0.046 -0.026 0.005
-0.029 0.037 -10.239 0.018 -0.052 12.646 -0.024 0.070
-0.016 0.021 0.018 -10.231 0.056 -0.024 12.635 -0.075
0.003 -0.004 -0.052 0.056 -10.339 0.070 -0.075 12.779
0.036 -0.046 12.646 -0.024 0.070 -15.537 0.032 -0.094
0.020 -0.026 -0.024 12.635 -0.075 0.032 -15.523 0.101
-0.004 0.005 0.070 -0.075 12.779 -0.094 0.101 -15.716
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.102 0.055 -0.009 0.040 0.022 -0.004
0.581 0.140 0.093 0.053 -0.011 0.018 0.010 -0.002
0.102 0.093 2.279 -0.041 0.111 0.284 -0.025 0.072
0.055 0.053 -0.041 2.277 -0.109 -0.025 0.276 -0.077
-0.009 -0.011 0.111 -0.109 2.483 0.072 -0.077 0.421
0.040 0.018 0.284 -0.025 0.072 0.040 -0.008 0.021
0.022 0.010 -0.025 0.276 -0.077 -0.008 0.039 -0.021
-0.004 -0.002 0.072 -0.077 0.421 0.021 -0.021 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 388.64491 925.79447 -470.31330 -76.13211 -128.92743 -467.37721
Hartree 1123.91639 1323.38582 370.21491 -43.64763 -87.08115 -337.82098
E(xc) -204.27061 -203.18695 -204.39401 -0.13237 -0.09762 -0.24758
Local -2103.66691 -2787.65668 -494.99691 111.19311 211.24600 795.65372
n-local 15.37574 14.97687 16.49735 -0.24134 -0.21204 0.11533
augment 8.20713 5.91479 8.15254 0.53964 0.22026 0.31388
Kinetic 760.71103 709.91457 763.24979 8.54523 4.65896 9.25973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5492754 -3.3240561 -4.0565534 0.1245211 -0.1930221 -0.1031195
in kB -5.6865685 -5.3257273 -6.4993180 0.1995049 -0.3092556 -0.1652157
external PRESSURE = -5.8372046 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.154E+03 0.585E+02 0.445E+02 -.166E+03 -.651E+02 -.142E+01 0.118E+02 0.673E+01 -.132E-03 -.533E-03 0.539E-04
-.446E+02 -.716E+02 0.420E+02 0.317E+02 0.719E+02 -.375E+02 0.129E+02 -.855E-01 -.446E+01 -.405E-03 0.141E-03 0.311E-03
0.579E+02 0.768E+02 -.149E+03 -.575E+02 -.834E+02 0.163E+03 -.348E+00 0.645E+01 -.141E+02 -.433E-03 0.504E-03 0.528E-03
0.945E+02 -.950E+02 0.104E+03 -.880E+02 0.692E+02 -.130E+03 -.659E+01 0.257E+02 0.261E+02 0.202E-03 -.380E-03 0.796E-03
0.792E+02 0.151E+03 0.611E+01 -.811E+02 -.154E+03 -.641E+01 0.190E+01 0.314E+01 0.257E+00 -.247E-04 -.631E-07 0.223E-03
-.152E+03 0.701E+02 0.424E+02 0.155E+03 -.713E+02 -.430E+02 -.332E+01 0.120E+01 0.576E+00 -.982E-04 -.216E-03 0.730E-04
0.490E+02 -.771E+02 -.153E+03 -.495E+02 0.792E+02 0.156E+03 0.643E+00 -.231E+01 -.256E+01 -.858E-04 0.574E-04 0.123E-03
-.443E+02 -.139E+03 0.480E+02 0.450E+02 0.143E+03 -.487E+02 -.756E+00 -.346E+01 0.818E+00 -.120E-03 0.305E-03 0.860E-04
0.168E+01 0.440E+02 -.264E+02 -.134E+01 -.464E+02 0.281E+02 -.382E+00 0.251E+01 -.181E+01 0.359E-06 -.947E-04 0.840E-04
0.360E+02 0.225E+02 0.326E+02 -.379E+02 -.228E+02 -.346E+02 0.206E+01 0.435E+00 0.223E+01 -.330E-04 -.111E-04 -.130E-04
-.256E+02 0.208E+02 0.427E+02 0.266E+02 -.218E+02 -.455E+02 -.102E+01 0.103E+01 0.281E+01 0.467E-04 -.122E-03 -.845E-04
-.406E+02 0.130E+02 -.271E+02 0.428E+02 -.134E+02 0.293E+02 -.213E+01 0.412E+00 -.225E+01 0.918E-04 -.399E-04 0.818E-04
0.372E+02 -.456E+01 -.362E+02 -.399E+02 0.442E+01 0.380E+02 0.260E+01 0.193E+00 -.179E+01 0.593E-04 -.156E-04 -.371E-04
-.224E+02 -.277E+02 -.376E+02 0.247E+02 0.291E+02 0.391E+02 -.234E+01 -.145E+01 -.150E+01 -.752E-04 0.131E-04 -.286E-04
0.159E+02 -.334E+02 -.266E+01 -.182E+02 0.350E+02 0.363E+01 0.240E+01 -.162E+01 -.102E+01 -.472E-04 0.103E-03 0.531E-04
-.845E+01 -.170E+02 0.410E+02 0.876E+01 0.174E+02 -.440E+02 -.282E+00 -.388E+00 0.305E+01 -.958E-06 0.106E-03 -.501E-04
-.323E+02 -.239E+02 -.117E+02 0.348E+02 0.248E+02 0.131E+02 -.252E+01 -.960E+00 -.145E+01 -.285E-04 0.397E-04 0.908E-05
0.379E+02 -.975E+02 0.141E+02 -.404E+02 0.106E+03 -.150E+02 0.252E+01 -.800E+01 0.884E+00 0.750E-04 -.105E-03 0.101E-03
-----------------------------------------------------------------------------------------------
-.388E+01 -.346E+02 -.126E+02 0.284E-13 0.000E+00 -.639E-13 0.388E+01 0.345E+02 0.126E+02 -.101E-02 -.249E-03 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69929 2.60411 4.91128 -0.221548 -0.050360 0.098910
5.64875 5.04677 4.39321 0.014040 0.234544 -0.016287
2.80325 3.53821 6.66347 0.061559 -0.148353 -0.171280
2.02200 5.75513 5.49152 -0.013068 -0.149303 -0.031334
3.26499 2.32020 5.66383 -0.027591 0.013521 -0.045492
6.02672 3.46275 4.50607 0.090846 -0.001440 0.057189
2.31661 5.07636 6.96846 0.148353 -0.209500 -0.047284
5.90284 6.64072 4.05293 -0.067506 -0.069016 0.128404
3.44209 1.10851 6.52453 -0.045983 0.105850 -0.115571
2.24459 2.10094 4.57823 0.134789 0.058948 0.252854
6.51152 2.97724 3.18471 -0.005487 -0.024773 0.011683
7.05038 3.26957 5.57736 -0.007721 0.034465 -0.068200
1.09331 5.00044 7.81070 -0.046315 0.058930 0.010863
3.42195 5.77650 7.68323 -0.030888 0.044311 0.007392
4.73336 7.43536 4.54806 0.087631 -0.087512 -0.051591
6.04471 6.82845 2.57662 0.023651 0.002801 0.048218
7.14019 7.11039 4.75519 -0.046089 -0.009321 -0.082397
1.73428 6.67355 5.42118 -0.048674 0.196207 0.013922
-----------------------------------------------------------------------------------
total drift: 0.005540 -0.015638 0.011173
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3405254734 eV
energy without entropy= -90.3653458629 energy(sigma->0) = -90.34879894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.220
2 1.231 2.982 0.004 4.217
3 1.232 2.980 0.004 4.216
4 1.243 2.954 0.010 4.207
5 0.667 0.943 0.305 1.914
6 0.668 0.959 0.316 1.944
7 0.673 0.959 0.302 1.934
8 0.685 0.971 0.202 1.857
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.150
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 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 9.15 15.74 1.15 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.773
User time (sec): 158.878
System time (sec): 0.896
Elapsed time (sec): 159.873
Maximum memory used (kb): 887784.
Average memory used (kb): N/A
Minor page faults: 176264
Major page faults: 0
Voluntary context switches: 2902