iterations/neb0_image03_iter44_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 22:31:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.232 0.480- 5 1.63 6 1.64
2 0.531 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.375 0.661- 7 1.63 5 1.64
4 0.314 0.619 0.584- 18 1.00 7 1.62
5 0.331 0.239 0.568- 9 1.48 10 1.48 1 1.63 3 1.64
6 0.591 0.331 0.435- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.274 0.520 0.706- 14 1.49 13 1.49 4 1.62 3 1.63
8 0.527 0.641 0.390- 15 1.48 16 1.51 17 1.51 2 1.66
9 0.328 0.122 0.658- 5 1.48
10 0.214 0.240 0.477- 5 1.48
11 0.660 0.261 0.324- 6 1.48
12 0.686 0.347 0.549- 6 1.49
13 0.125 0.515 0.720- 7 1.49
14 0.340 0.559 0.834- 7 1.49
15 0.389 0.695 0.379- 8 1.48
16 0.601 0.694 0.270- 8 1.51
17 0.585 0.689 0.521- 8 1.51
18 0.313 0.719 0.591- 4 1.00
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)
0.468328460 0.231667000 0.479999160
0.531092630 0.474940850 0.386311680
0.332964290 0.374914680 0.660940720
0.314128280 0.619453360 0.584288930
0.330947160 0.239483890 0.568098980
0.591207760 0.330744590 0.434940210
0.273715140 0.519972480 0.706079710
0.526542960 0.640810190 0.389661950
0.328205790 0.121576880 0.657586420
0.214107010 0.240433250 0.476638690
0.660121880 0.261410180 0.323944260
0.685796890 0.346654870 0.548914520
0.125186120 0.514802860 0.719516800
0.339554300 0.559225340 0.834066500
0.389257040 0.694662350 0.378823910
0.600717480 0.693776200 0.269677030
0.585090480 0.688781880 0.520593100
0.313122440 0.719207120 0.590975410
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)
0.46832846 0.23166700 0.47999916
0.53109263 0.47494085 0.38631168
0.33296429 0.37491468 0.66094072
0.31412828 0.61945336 0.58428893
0.33094716 0.23948389 0.56809898
0.59120776 0.33074459 0.43494021
0.27371514 0.51997248 0.70607971
0.52654296 0.64081019 0.38966195
0.32820579 0.12157688 0.65758642
0.21410701 0.24043325 0.47663869
0.66012188 0.26141018 0.32394426
0.68579689 0.34665487 0.54891452
0.12518612 0.51480286 0.71951680
0.33955430 0.55922534 0.83406650
0.38925704 0.69466235 0.37882391
0.60071748 0.69377620 0.26967703
0.58509048 0.68878188 0.52059310
0.31312244 0.71920712 0.59097541
position of ions in cartesian coordinates (Angst):
4.68328460 2.31667000 4.79999160
5.31092630 4.74940850 3.86311680
3.32964290 3.74914680 6.60940720
3.14128280 6.19453360 5.84288930
3.30947160 2.39483890 5.68098980
5.91207760 3.30744590 4.34940210
2.73715140 5.19972480 7.06079710
5.26542960 6.40810190 3.89661950
3.28205790 1.21576880 6.57586420
2.14107010 2.40433250 4.76638690
6.60121880 2.61410180 3.23944260
6.85796890 3.46654870 5.48914520
1.25186120 5.14802860 7.19516800
3.39554300 5.59225340 8.34066500
3.89257040 6.94662350 3.78823910
6.00717480 6.93776200 2.69677030
5.85090480 6.88781880 5.20593100
3.13122440 7.19207120 5.90975410
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
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 : 632
total energy-change (2. order) : 0.3685041E+03 (-0.1432080E+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 = 999.21943081
-Hartree energ DENC = -2792.33937888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08367745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00562321
eigenvalues EBANDS = -271.17885363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.50407053 eV
energy without entropy = 368.50969374 energy(sigma->0) = 368.50594493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3643890E+03 (-0.3511431E+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 = 999.21943081
-Hartree energ DENC = -2792.33937888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08367745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145269
eigenvalues EBANDS = -635.57495785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.11504221 eV
energy without entropy = 4.11358953 energy(sigma->0) = 4.11455798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9938749E+02 (-0.9905231E+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 = 999.21943081
-Hartree energ DENC = -2792.33937888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08367745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02492116
eigenvalues EBANDS = -734.98591338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27244485 eV
energy without entropy = -95.29736601 energy(sigma->0) = -95.28075191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4715245E+01 (-0.4705050E+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 = 999.21943081
-Hartree energ DENC = -2792.33937888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08367745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03657610
eigenvalues EBANDS = -739.71281298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.98768950 eV
energy without entropy = -100.02426561 energy(sigma->0) = -99.99988154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9132076E-01 (-0.9128203E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6702512 magnetization
Broyden mixing:
rms(total) = 0.22337E+01 rms(broyden)= 0.22326E+01
rms(prec ) = 0.27424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2792.33937888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08367745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03599128
eigenvalues EBANDS = -739.80354892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07901027 eV
energy without entropy = -100.11500155 energy(sigma->0) = -100.09100736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8583791E+01 (-0.3038777E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1139340 magnetization
Broyden mixing:
rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01
rms(prec ) = 0.13068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
1.1823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2895.48720630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.75282708
PAW double counting = 3124.52978127 -3062.95100512
entropy T*S EENTRO = 0.02812138
eigenvalues EBANDS = -633.22231913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49521882 eV
energy without entropy = -91.52334019 energy(sigma->0) = -91.50459261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8629394E+00 (-0.1807837E+00)
number of electron 49.9999999 magnetization
augmentation part 2.0262833 magnetization
Broyden mixing:
rms(total) = 0.48231E+00 rms(broyden)= 0.48224E+00
rms(prec ) = 0.59164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1323 1.4162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2922.73077814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87198986
PAW double counting = 4784.07804218 -4722.62745435
entropy T*S EENTRO = 0.02741848
eigenvalues EBANDS = -607.10607943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63227940 eV
energy without entropy = -90.65969787 energy(sigma->0) = -90.64141889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4027954E+00 (-0.5713478E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0480605 magnetization
Broyden mixing:
rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00
rms(prec ) = 0.22983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.2006 1.1031 1.1031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2938.45161564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.12667445
PAW double counting = 5521.74335224 -5460.30001489
entropy T*S EENTRO = 0.02723659
eigenvalues EBANDS = -592.22969877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22948402 eV
energy without entropy = -90.25672061 energy(sigma->0) = -90.23856288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9278440E-01 (-0.1381925E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0522625 magnetization
Broyden mixing:
rms(total) = 0.43825E-01 rms(broyden)= 0.43801E-01
rms(prec ) = 0.91022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
2.3454 1.1204 1.1204 1.3669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2954.63055239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13542256
PAW double counting = 5829.98326315 -5768.59113598
entropy T*S EENTRO = 0.02774808
eigenvalues EBANDS = -576.91602704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13669961 eV
energy without entropy = -90.16444770 energy(sigma->0) = -90.14594897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7800017E-02 (-0.4616897E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0411853 magnetization
Broyden mixing:
rms(total) = 0.33459E-01 rms(broyden)= 0.33441E-01
rms(prec ) = 0.59249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.2462 2.2462 0.9004 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2963.38615825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49185086
PAW double counting = 5863.99130368 -5802.61354173
entropy T*S EENTRO = 0.02823510
eigenvalues EBANDS = -568.49517126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12889960 eV
energy without entropy = -90.15713470 energy(sigma->0) = -90.13831130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3406368E-02 (-0.7260757E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0442076 magnetization
Broyden mixing:
rms(total) = 0.11840E-01 rms(broyden)= 0.11837E-01
rms(prec ) = 0.33617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6656 2.2482 1.0265 1.0265 1.1550 1.1550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2965.05055782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45938037
PAW double counting = 5811.55443413 -5750.14087051
entropy T*S EENTRO = 0.02903962
eigenvalues EBANDS = -566.83831375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13230596 eV
energy without entropy = -90.16134559 energy(sigma->0) = -90.14198584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2677567E-02 (-0.4937029E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0467433 magnetization
Broyden mixing:
rms(total) = 0.12001E-01 rms(broyden)= 0.11997E-01
rms(prec ) = 0.23824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
2.8496 2.6662 1.1952 1.1952 0.9743 1.0750 1.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2967.78290385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53315760
PAW double counting = 5808.15864584 -5746.73263448
entropy T*S EENTRO = 0.02935934
eigenvalues EBANDS = -564.19518999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13498353 eV
energy without entropy = -90.16434287 energy(sigma->0) = -90.14476998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.4149697E-02 (-0.1609693E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0453947 magnetization
Broyden mixing:
rms(total) = 0.81119E-02 rms(broyden)= 0.81073E-02
rms(prec ) = 0.14707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
3.7573 2.3359 2.3359 0.9248 1.0853 1.0853 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2969.22453518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53522542
PAW double counting = 5793.47251089 -5732.04135029
entropy T*S EENTRO = 0.02950807
eigenvalues EBANDS = -562.76507414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13913323 eV
energy without entropy = -90.16864130 energy(sigma->0) = -90.14896925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2957797E-02 (-0.8741857E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0446610 magnetization
Broyden mixing:
rms(total) = 0.52314E-02 rms(broyden)= 0.52300E-02
rms(prec ) = 0.88401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
4.6781 2.5962 2.3181 1.1778 1.1778 1.0802 0.9196 0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.50143153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57216965
PAW double counting = 5806.20772557 -5744.77705427
entropy T*S EENTRO = 0.02981748
eigenvalues EBANDS = -561.52789993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14209103 eV
energy without entropy = -90.17190850 energy(sigma->0) = -90.15203018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2813883E-02 (-0.5669118E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0444971 magnetization
Broyden mixing:
rms(total) = 0.30839E-02 rms(broyden)= 0.30816E-02
rms(prec ) = 0.51010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
5.3851 2.6529 2.1932 1.7556 1.1563 1.1563 0.9547 0.9547 0.9998 0.9998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.85669630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57148054
PAW double counting = 5803.42021978 -5741.99116630
entropy T*S EENTRO = 0.03001891
eigenvalues EBANDS = -561.17334354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14490491 eV
energy without entropy = -90.17492382 energy(sigma->0) = -90.15491121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1509487E-02 (-0.2747892E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0455786 magnetization
Broyden mixing:
rms(total) = 0.23542E-02 rms(broyden)= 0.23527E-02
rms(prec ) = 0.35114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8537
5.8737 2.8823 2.5038 1.7135 1.1587 1.1587 1.1528 0.9237 1.0219 1.0008
1.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.74941853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55720995
PAW double counting = 5801.42123207 -5739.98961123
entropy T*S EENTRO = 0.03012262
eigenvalues EBANDS = -561.27053127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14641440 eV
energy without entropy = -90.17653701 energy(sigma->0) = -90.15645527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5828508E-03 (-0.6137230E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0452700 magnetization
Broyden mixing:
rms(total) = 0.13604E-02 rms(broyden)= 0.13602E-02
rms(prec ) = 0.19773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
6.7157 3.2554 2.4732 2.4732 1.6472 1.0055 1.0055 1.1297 1.1297 0.9821
0.9821 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.87131357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56146401
PAW double counting = 5804.13181505 -5742.70166713
entropy T*S EENTRO = 0.03022194
eigenvalues EBANDS = -561.15209955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14699725 eV
energy without entropy = -90.17721919 energy(sigma->0) = -90.15707123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.4516590E-03 (-0.9380551E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0450337 magnetization
Broyden mixing:
rms(total) = 0.10372E-02 rms(broyden)= 0.10360E-02
rms(prec ) = 0.13756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9026
6.9300 3.6593 2.5196 2.2433 1.4114 1.0159 1.0159 1.1144 1.1144 0.9206
0.9206 0.9345 0.9345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.82492026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55827589
PAW double counting = 5804.80505809 -5743.37480450
entropy T*S EENTRO = 0.03028841
eigenvalues EBANDS = -561.19592854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14744891 eV
energy without entropy = -90.17773732 energy(sigma->0) = -90.15754504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2763883E-04 (-0.6671557E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0451174 magnetization
Broyden mixing:
rms(total) = 0.62772E-03 rms(broyden)= 0.62761E-03
rms(prec ) = 0.88554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.3497 3.8775 2.4698 2.3543 1.3770 1.3770 1.4511 1.0127 1.0127 1.1079
1.1079 0.9278 0.9278 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.81330224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55766980
PAW double counting = 5804.43321069 -5743.00281632
entropy T*S EENTRO = 0.03028519
eigenvalues EBANDS = -561.20710567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14747654 eV
energy without entropy = -90.17776173 energy(sigma->0) = -90.15757161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.9234207E-04 (-0.2913707E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0452429 magnetization
Broyden mixing:
rms(total) = 0.71128E-03 rms(broyden)= 0.71055E-03
rms(prec ) = 0.93793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
7.5398 4.0539 2.5151 2.5151 1.5136 1.3730 1.1732 1.1732 1.0122 1.0122
0.9441 0.9441 0.9340 0.9340 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.79880447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55719957
PAW double counting = 5803.93810529 -5742.50759059
entropy T*S EENTRO = 0.03029858
eigenvalues EBANDS = -561.22135927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14756889 eV
energy without entropy = -90.17786747 energy(sigma->0) = -90.15766841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2528290E-04 (-0.4296664E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0451674 magnetization
Broyden mixing:
rms(total) = 0.31003E-03 rms(broyden)= 0.30995E-03
rms(prec ) = 0.43568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9192
7.7926 4.3916 2.5755 2.5226 1.9178 1.1010 1.1010 1.5114 0.9961 0.9961
1.1287 1.1287 0.9466 0.9466 0.8911 0.7592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.80675505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55781552
PAW double counting = 5804.26033478 -5742.83005915
entropy T*S EENTRO = 0.03032444
eigenvalues EBANDS = -561.21383671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14759417 eV
energy without entropy = -90.17791861 energy(sigma->0) = -90.15770231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1963781E-04 (-0.1006481E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0450521 magnetization
Broyden mixing:
rms(total) = 0.38641E-03 rms(broyden)= 0.38592E-03
rms(prec ) = 0.49705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9066
7.9285 4.6629 2.8483 2.4317 1.8109 1.8109 0.9983 0.9983 0.9998 0.9998
1.1445 1.1445 0.9574 0.9574 0.9285 0.9285 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.81468489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55839441
PAW double counting = 5804.46421648 -5743.03406910
entropy T*S EENTRO = 0.03034967
eigenvalues EBANDS = -561.20640238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14761381 eV
energy without entropy = -90.17796348 energy(sigma->0) = -90.15773036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1024635E-04 (-0.1877967E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0450791 magnetization
Broyden mixing:
rms(total) = 0.23511E-03 rms(broyden)= 0.23508E-03
rms(prec ) = 0.31377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9118
7.9112 4.9262 2.8523 2.6722 2.1243 0.9989 0.9989 1.4971 1.4971 1.0041
1.0041 1.1364 1.1364 0.9960 0.9960 0.9566 0.9566 0.7481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.80771880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55799520
PAW double counting = 5804.19508576 -5742.76478486
entropy T*S EENTRO = 0.03036087
eigenvalues EBANDS = -561.21314422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14762405 eV
energy without entropy = -90.17798492 energy(sigma->0) = -90.15774434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.3329834E-05 (-0.2287970E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0450791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 999.21943081
-Hartree energ DENC = -2970.80300933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55774503
PAW double counting = 5804.01166100 -5742.58127274
entropy T*S EENTRO = 0.03037096
eigenvalues EBANDS = -561.21770431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14762738 eV
energy without entropy = -90.17799835 energy(sigma->0) = -90.15775104
--------------------------------------------------------------------------------------------------------
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 -79.6546 2 -79.5548 3 -79.6986 4 -79.7533 5 -93.1239
6 -93.0176 7 -92.9457 8 -92.5664 9 -39.7559 10 -39.7477
11 -39.5879 12 -39.5950 13 -39.4753 14 -39.5140 15 -39.3944
16 -39.3336 17 -39.4717 18 -43.8379
E-fermi : -5.7093 XC(G=0): -2.6301 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3209 2.00000
2 -24.0049 2.00000
3 -23.5903 2.00000
4 -23.2961 2.00000
5 -14.0853 2.00000
6 -13.3935 2.00000
7 -12.5818 2.00000
8 -11.4689 2.00000
9 -10.4212 2.00000
10 -10.0366 2.00000
11 -9.4633 2.00000
12 -9.3452 2.00000
13 -8.8445 2.00000
14 -8.6825 2.00000
15 -8.4417 2.00000
16 -8.1708 2.00000
17 -7.8398 2.00000
18 -7.3380 2.00000
19 -7.1860 2.00000
20 -7.0257 2.00000
21 -6.8269 2.00000
22 -6.2848 2.00036
23 -6.0993 2.01873
24 -5.9981 2.06012
25 -5.8475 1.91328
26 -0.0606 0.00000
27 0.1824 0.00000
28 0.4643 0.00000
29 0.6359 0.00000
30 0.8813 0.00000
31 1.2413 0.00000
32 1.3571 0.00000
33 1.4270 0.00000
34 1.5903 0.00000
35 1.7680 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3214 2.00000
2 -24.0054 2.00000
3 -23.5908 2.00000
4 -23.2966 2.00000
5 -14.0856 2.00000
6 -13.3939 2.00000
7 -12.5822 2.00000
8 -11.4695 2.00000
9 -10.4200 2.00000
10 -10.0375 2.00000
11 -9.4650 2.00000
12 -9.3460 2.00000
13 -8.8443 2.00000
14 -8.6820 2.00000
15 -8.4421 2.00000
16 -8.1713 2.00000
17 -7.8406 2.00000
18 -7.3389 2.00000
19 -7.1874 2.00000
20 -7.0280 2.00000
21 -6.8281 2.00000
22 -6.2857 2.00036
23 -6.0973 2.01933
24 -5.9955 2.06119
25 -5.8538 1.93480
26 0.0284 0.00000
27 0.2591 0.00000
28 0.4537 0.00000
29 0.6629 0.00000
30 0.7721 0.00000
31 1.0330 0.00000
32 1.3430 0.00000
33 1.3605 0.00000
34 1.6608 0.00000
35 1.8731 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3213 2.00000
2 -24.0054 2.00000
3 -23.5908 2.00000
4 -23.2966 2.00000
5 -14.0846 2.00000
6 -13.3939 2.00000
7 -12.5848 2.00000
8 -11.4695 2.00000
9 -10.4164 2.00000
10 -10.0369 2.00000
11 -9.4633 2.00000
12 -9.3527 2.00000
13 -8.8435 2.00000
14 -8.6841 2.00000
15 -8.4433 2.00000
16 -8.1721 2.00000
17 -7.8412 2.00000
18 -7.3374 2.00000
19 -7.1829 2.00000
20 -7.0240 2.00000
21 -6.8259 2.00000
22 -6.2870 2.00034
23 -6.1014 2.01813
24 -5.9974 2.06042
25 -5.8441 1.90088
26 -0.0953 0.00000
27 0.2376 0.00000
28 0.4082 0.00000
29 0.6429 0.00000
30 0.9826 0.00000
31 1.0643 0.00000
32 1.1618 0.00000
33 1.5391 0.00000
34 1.6280 0.00000
35 1.6566 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3215 2.00000
2 -24.0053 2.00000
3 -23.5909 2.00000
4 -23.2965 2.00000
5 -14.0856 2.00000
6 -13.3937 2.00000
7 -12.5823 2.00000
8 -11.4695 2.00000
9 -10.4209 2.00000
10 -10.0373 2.00000
11 -9.4642 2.00000
12 -9.3451 2.00000
13 -8.8451 2.00000
14 -8.6830 2.00000
15 -8.4419 2.00000
16 -8.1709 2.00000
17 -7.8420 2.00000
18 -7.3387 2.00000
19 -7.1872 2.00000
20 -7.0266 2.00000
21 -6.8262 2.00000
22 -6.2857 2.00036
23 -6.0999 2.01856
24 -5.9983 2.06005
25 -5.8495 1.92025
26 0.0114 0.00000
27 0.2438 0.00000
28 0.4570 0.00000
29 0.6364 0.00000
30 0.7689 0.00000
31 1.1731 0.00000
32 1.3241 0.00000
33 1.4346 0.00000
34 1.5732 0.00000
35 1.7149 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3214 2.00000
2 -24.0055 2.00000
3 -23.5907 2.00000
4 -23.2966 2.00000
5 -14.0846 2.00000
6 -13.3939 2.00000
7 -12.5848 2.00000
8 -11.4695 2.00000
9 -10.4149 2.00000
10 -10.0372 2.00000
11 -9.4646 2.00000
12 -9.3531 2.00000
13 -8.8427 2.00000
14 -8.6832 2.00000
15 -8.4431 2.00000
16 -8.1723 2.00000
17 -7.8415 2.00000
18 -7.3372 2.00000
19 -7.1833 2.00000
20 -7.0255 2.00000
21 -6.8267 2.00000
22 -6.2873 2.00034
23 -6.0988 2.01889
24 -5.9941 2.06174
25 -5.8498 1.92136
26 -0.0458 0.00000
27 0.3228 0.00000
28 0.4965 0.00000
29 0.5736 0.00000
30 0.8364 0.00000
31 1.1269 0.00000
32 1.2449 0.00000
33 1.3370 0.00000
34 1.4941 0.00000
35 1.6462 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3214 2.00000
2 -24.0053 2.00000
3 -23.5909 2.00000
4 -23.2966 2.00000
5 -14.0846 2.00000
6 -13.3937 2.00000
7 -12.5849 2.00000
8 -11.4695 2.00000
9 -10.4158 2.00000
10 -10.0372 2.00000
11 -9.4639 2.00000
12 -9.3523 2.00000
13 -8.8433 2.00000
14 -8.6843 2.00000
15 -8.4428 2.00000
16 -8.1717 2.00000
17 -7.8426 2.00000
18 -7.3374 2.00000
19 -7.1830 2.00000
20 -7.0241 2.00000
21 -6.8247 2.00000
22 -6.2874 2.00034
23 -6.1017 2.01805
24 -5.9967 2.06068
25 -5.8453 1.90549
26 -0.0446 0.00000
27 0.2683 0.00000
28 0.4157 0.00000
29 0.6857 0.00000
30 0.8877 0.00000
31 1.0505 0.00000
32 1.2643 0.00000
33 1.4483 0.00000
34 1.4841 0.00000
35 1.6918 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3213 2.00000
2 -24.0054 2.00000
3 -23.5907 2.00000
4 -23.2966 2.00000
5 -14.0856 2.00000
6 -13.3938 2.00000
7 -12.5823 2.00000
8 -11.4696 2.00000
9 -10.4195 2.00000
10 -10.0376 2.00000
11 -9.4654 2.00000
12 -9.3455 2.00000
13 -8.8442 2.00000
14 -8.6820 2.00000
15 -8.4418 2.00000
16 -8.1709 2.00000
17 -7.8423 2.00000
18 -7.3387 2.00000
19 -7.1875 2.00000
20 -7.0280 2.00000
21 -6.8269 2.00000
22 -6.2858 2.00036
23 -6.0972 2.01935
24 -5.9947 2.06147
25 -5.8552 1.93953
26 0.0650 0.00000
27 0.2827 0.00000
28 0.5492 0.00000
29 0.6372 0.00000
30 0.8639 0.00000
31 0.9868 0.00000
32 1.2284 0.00000
33 1.3461 0.00000
34 1.5749 0.00000
35 1.7412 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3209 2.00000
2 -24.0050 2.00000
3 -23.5903 2.00000
4 -23.2962 2.00000
5 -14.0844 2.00000
6 -13.3935 2.00000
7 -12.5846 2.00000
8 -11.4691 2.00000
9 -10.4142 2.00000
10 -10.0372 2.00000
11 -9.4648 2.00000
12 -9.3525 2.00000
13 -8.8423 2.00000
14 -8.6829 2.00000
15 -8.4423 2.00000
16 -8.1714 2.00000
17 -7.8425 2.00000
18 -7.3365 2.00000
19 -7.1829 2.00000
20 -7.0249 2.00000
21 -6.8250 2.00000
22 -6.2869 2.00034
23 -6.0984 2.01900
24 -5.9931 2.06213
25 -5.8505 1.92379
26 -0.0069 0.00000
27 0.3258 0.00000
28 0.4937 0.00000
29 0.6011 0.00000
30 0.9475 0.00000
31 1.1453 0.00000
32 1.2259 0.00000
33 1.3654 0.00000
34 1.4547 0.00000
35 1.7210 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
13.672 -16.751 -0.050 -0.021 0.009 0.063 0.027 -0.011
-16.751 20.554 0.064 0.027 -0.011 -0.080 -0.034 0.014
-0.050 0.064 -10.248 0.013 -0.038 12.659 -0.017 0.051
-0.021 0.027 0.013 -10.246 0.061 -0.017 12.655 -0.081
0.009 -0.011 -0.038 0.061 -10.332 0.051 -0.081 12.770
0.063 -0.080 12.659 -0.017 0.051 -15.555 0.023 -0.069
0.027 -0.034 -0.017 12.655 -0.081 0.023 -15.550 0.109
-0.011 0.014 0.051 -0.081 12.770 -0.069 0.109 -15.705
total augmentation occupancy for first ion, spin component: 1
3.016 0.575 0.176 0.075 -0.030 0.071 0.030 -0.012
0.575 0.142 0.162 0.069 -0.027 0.033 0.014 -0.005
0.176 0.162 2.287 -0.025 0.074 0.291 -0.018 0.052
0.075 0.069 -0.025 2.292 -0.126 -0.017 0.289 -0.084
-0.030 -0.027 0.074 -0.126 2.452 0.052 -0.084 0.404
0.071 0.033 0.291 -0.017 0.052 0.042 -0.005 0.015
0.030 0.014 -0.018 0.289 -0.084 -0.005 0.042 -0.023
-0.012 -0.005 0.052 -0.084 0.404 0.015 -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 -69.37506 1194.82684 -126.23445 -73.94486 -60.52515 -657.15535
Hartree 718.02941 1558.33248 694.45172 -55.11823 -39.46090 -470.42497
E(xc) -204.58574 -203.36224 -204.55539 -0.00334 -0.01529 -0.40444
Local -1243.17912 -3288.70531 -1164.50492 127.61515 99.90966 1114.57677
n-local 17.04392 16.69314 16.41671 -0.82446 -0.60903 -0.02859
augment 8.09554 5.53734 8.19049 0.13525 0.01031 0.47864
Kinetic 764.68318 705.24298 767.33225 2.97011 -0.41444 11.36653
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7548125 -3.9017018 -1.3705346 0.8296166 -1.1048299 -1.5914204
in kB -2.8115209 -6.2512181 -2.1958394 1.3291930 -1.7701334 -2.5497377
external PRESSURE = -3.7528595 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.200E+03 0.636E+02 0.460E+02 -.220E+03 -.724E+02 -.349E+01 0.204E+02 0.874E+01 -.827E-04 -.262E-03 0.334E-03
-.510E+02 -.420E+02 0.141E+03 0.399E+02 0.388E+02 -.151E+03 0.112E+02 0.334E+01 0.104E+02 0.390E-03 -.855E-03 0.343E-03
0.325E+02 0.626E+02 -.152E+03 -.197E+02 -.652E+02 0.161E+03 -.128E+02 0.218E+01 -.910E+01 -.416E-03 -.537E-03 0.179E-03
0.653E+02 -.141E+03 0.306E+02 -.569E+02 0.123E+03 -.589E+02 -.832E+01 0.195E+02 0.279E+02 -.225E-03 -.449E-03 0.972E-03
0.120E+03 0.140E+03 -.130E+02 -.122E+03 -.143E+03 0.127E+02 0.209E+01 0.242E+01 0.505E+00 -.125E-03 -.410E-03 -.232E-04
-.171E+03 0.593E+02 0.336E+02 0.175E+03 -.606E+02 -.335E+02 -.363E+01 0.134E+01 -.185E+00 0.415E-03 -.106E-02 0.369E-03
0.102E+03 -.507E+02 -.159E+03 -.104E+03 0.528E+02 0.161E+03 0.121E+01 -.231E+01 -.116E+01 -.240E-03 -.165E-03 0.175E-03
-.461E+02 -.143E+03 0.555E+02 0.456E+02 0.148E+03 -.559E+02 0.786E+00 -.469E+01 0.401E+00 0.188E-03 0.370E-03 0.254E-03
0.105E+02 0.422E+02 -.288E+02 -.106E+02 -.449E+02 0.309E+02 0.439E-01 0.254E+01 -.195E+01 -.237E-04 0.533E-04 -.146E-04
0.456E+02 0.159E+02 0.268E+02 -.482E+02 -.158E+02 -.288E+02 0.250E+01 -.180E-01 0.198E+01 -.197E-04 -.369E-04 0.785E-04
-.336E+02 0.248E+02 0.363E+02 0.351E+02 -.263E+02 -.389E+02 -.151E+01 0.154E+01 0.241E+01 0.556E-04 -.883E-04 0.204E-04
-.452E+02 0.338E+01 -.289E+02 0.472E+02 -.295E+01 0.314E+02 -.201E+01 -.302E+00 -.240E+01 0.714E-04 -.116E-03 0.540E-04
0.498E+02 -.425E+01 -.178E+02 -.529E+02 0.408E+01 0.182E+02 0.312E+01 0.886E-01 -.262E+00 -.104E-04 -.114E-03 0.849E-05
-.896E+01 -.163E+02 -.483E+02 0.103E+02 0.171E+02 0.510E+02 -.140E+01 -.812E+00 -.270E+01 -.176E-04 -.833E-04 -.389E-04
0.256E+02 -.310E+02 0.258E+02 -.286E+02 0.321E+02 -.262E+02 0.299E+01 -.112E+01 0.189E+00 -.435E-04 0.394E-04 0.578E-04
-.223E+02 -.241E+02 0.341E+02 0.238E+02 0.250E+02 -.362E+02 -.142E+01 -.108E+01 0.242E+01 0.581E-04 0.333E-04 -.493E-04
-.296E+02 -.287E+02 -.242E+02 0.308E+02 0.296E+02 0.264E+02 -.111E+01 -.921E+00 -.260E+01 0.326E-04 0.220E-04 0.112E-03
0.105E+02 -.102E+03 -.868E+01 -.106E+02 0.108E+03 0.896E+01 -.715E-02 -.746E+01 -.259E+00 -.269E-04 0.226E-04 0.117E-03
-----------------------------------------------------------------------------------------------
0.118E+02 -.346E+02 -.343E+02 -.639E-13 0.711E-13 0.178E-13 -.118E+02 0.346E+02 0.343E+02 -.210E-04 -.364E-02 0.295E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68328 2.31667 4.79999 0.035665 -0.105133 -0.049321
5.31093 4.74941 3.86312 0.059287 0.176966 -0.061184
3.32964 3.74915 6.60941 -0.065664 -0.390547 0.034917
3.14128 6.19453 5.84289 0.103064 1.978265 -0.383916
3.30947 2.39484 5.68099 -0.042159 0.175587 0.172977
5.91208 3.30745 4.34940 0.064185 0.081310 -0.059915
2.73715 5.19972 7.06080 -0.303680 -0.272147 0.723496
5.26543 6.40810 3.89662 0.205090 0.055399 0.004386
3.28206 1.21577 6.57586 -0.023820 -0.124855 0.083315
2.14107 2.40433 4.76639 -0.099259 0.023447 -0.054664
6.60122 2.61410 3.23944 0.027631 0.034910 -0.195240
6.85797 3.46655 5.48915 -0.030504 0.134455 0.076598
1.25186 5.14803 7.19517 0.018801 -0.079427 0.070984
3.39554 5.59225 8.34066 -0.054175 -0.023514 -0.005099
3.89257 6.94662 3.78824 -0.025960 -0.030658 -0.280767
6.00717 6.93776 2.69677 0.131712 -0.146999 0.270129
5.85090 6.88782 5.20593 0.056751 -0.026042 -0.368229
3.13122 7.19207 5.90975 -0.056966 -1.461020 0.021531
-----------------------------------------------------------------------------------
total drift: 0.002748 -0.015281 -0.010843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1476273833 eV
energy without entropy= -90.1779983480 energy(sigma->0) = -90.15775104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.975 0.006 4.219
2 1.231 2.974 0.004 4.210
3 1.233 2.985 0.005 4.223
4 1.245 2.952 0.009 4.206
5 0.673 0.965 0.312 1.950
6 0.671 0.963 0.311 1.945
7 0.675 0.978 0.319 1.972
8 0.685 0.962 0.199 1.846
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.76 1.17 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 163.101
User time (sec): 162.134
System time (sec): 0.968
Elapsed time (sec): 163.414
Maximum memory used (kb): 890876.
Average memory used (kb): N/A
Minor page faults: 182405
Major page faults: 0
Voluntary context switches: 5809