./iterations/neb0_image04_iter47_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 22:39:56
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.469 0.228 0.482- 5 1.63 6 1.64
2 0.522 0.476 0.400- 6 1.64 8 1.68
3 0.333 0.371 0.662- 5 1.63 7 1.64
4 0.336 0.613 0.577- 18 0.98 7 1.67
5 0.333 0.236 0.571- 9 1.49 10 1.49 3 1.63 1 1.63
6 0.589 0.331 0.438- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.277 0.520 0.702- 14 1.48 13 1.48 3 1.64 4 1.67
8 0.521 0.643 0.405- 17 1.49 16 1.50 15 1.50 2 1.68
9 0.331 0.120 0.665- 5 1.49
10 0.214 0.233 0.481- 5 1.49
11 0.655 0.265 0.325- 6 1.47
12 0.687 0.343 0.549- 6 1.48
13 0.129 0.526 0.703- 7 1.48
14 0.340 0.564 0.828- 7 1.48
15 0.395 0.724 0.401- 8 1.50
16 0.574 0.687 0.272- 8 1.50
17 0.595 0.690 0.526- 8 1.49
18 0.311 0.703 0.546- 4 0.98
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)
0.468755760 0.228342190 0.482146470
0.522207940 0.475762800 0.399621020
0.332903160 0.371063250 0.661773200
0.336118670 0.612844950 0.576808340
0.332562110 0.235654770 0.571300290
0.589344230 0.331099890 0.438476160
0.276926700 0.519806000 0.701683650
0.521321260 0.643201220 0.404915860
0.331372720 0.119675530 0.664551470
0.213526480 0.233039790 0.481015070
0.654820290 0.265249100 0.324524030
0.687010150 0.342588170 0.548768480
0.128599530 0.526280290 0.703345620
0.339604330 0.564188200 0.827774970
0.395026150 0.724291610 0.401107560
0.574481630 0.686964840 0.272011520
0.594630000 0.689945850 0.525681310
0.310875020 0.702519510 0.545553010
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)
0.46875576 0.22834219 0.48214647
0.52220794 0.47576280 0.39962102
0.33290316 0.37106325 0.66177320
0.33611867 0.61284495 0.57680834
0.33256211 0.23565477 0.57130029
0.58934423 0.33109989 0.43847616
0.27692670 0.51980600 0.70168365
0.52132126 0.64320122 0.40491586
0.33137272 0.11967553 0.66455147
0.21352648 0.23303979 0.48101507
0.65482029 0.26524910 0.32452403
0.68701015 0.34258817 0.54876848
0.12859953 0.52628029 0.70334562
0.33960433 0.56418820 0.82777497
0.39502615 0.72429161 0.40110756
0.57448163 0.68696484 0.27201152
0.59463000 0.68994585 0.52568131
0.31087502 0.70251951 0.54555301
position of ions in cartesian coordinates (Angst):
4.68755760 2.28342190 4.82146470
5.22207940 4.75762800 3.99621020
3.32903160 3.71063250 6.61773200
3.36118670 6.12844950 5.76808340
3.32562110 2.35654770 5.71300290
5.89344230 3.31099890 4.38476160
2.76926700 5.19806000 7.01683650
5.21321260 6.43201220 4.04915860
3.31372720 1.19675530 6.64551470
2.13526480 2.33039790 4.81015070
6.54820290 2.65249100 3.24524030
6.87010150 3.42588170 5.48768480
1.28599530 5.26280290 7.03345620
3.39604330 5.64188200 8.27774970
3.95026150 7.24291610 4.01107560
5.74481630 6.86964840 2.72011520
5.94630000 6.89945850 5.25681310
3.10875020 7.02519510 5.45553010
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4068 (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) : 0.3711458E+03 (-0.1431390E+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 = 1066.99229338
-Hartree energ DENC = -2859.63965954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30228712
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01186241
eigenvalues EBANDS = -269.22206481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.14581174 eV
energy without entropy = 371.15767415 energy(sigma->0) = 371.14976587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3662674E+03 (-0.3535553E+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 = 1066.99229338
-Hartree energ DENC = -2859.63965954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30228712
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00304623
eigenvalues EBANDS = -635.50439265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.87839253 eV
energy without entropy = 4.87534630 energy(sigma->0) = 4.87737712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9993837E+02 (-0.9959268E+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 = 1066.99229338
-Hartree energ DENC = -2859.63965954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30228712
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02959309
eigenvalues EBANDS = -735.46931233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.05998029 eV
energy without entropy = -95.08957338 energy(sigma->0) = -95.06984465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4527367E+01 (-0.4510754E+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 = 1066.99229338
-Hartree energ DENC = -2859.63965954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30228712
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02822003
eigenvalues EBANDS = -739.99530634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58734736 eV
energy without entropy = -99.61556739 energy(sigma->0) = -99.59675403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8990929E-01 (-0.8986324E-01)
number of electron 50.0000025 magnetization
augmentation part 2.6757355 magnetization
Broyden mixing:
rms(total) = 0.22251E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -2859.63965954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30228712
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02809025
eigenvalues EBANDS = -740.08508585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.67725665 eV
energy without entropy = -99.70534689 energy(sigma->0) = -99.68662006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) : 0.8520946E+01 (-0.3005929E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1177735 magnetization
Broyden mixing:
rms(total) = 0.11596E+01 rms(broyden)= 0.11592E+01
rms(prec ) = 0.12964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
1.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -2962.55020273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93932011
PAW double counting = 3103.68449154 -3042.09520659
entropy T*S EENTRO = 0.02944917
eigenvalues EBANDS = -633.79160641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15631035 eV
energy without entropy = -91.18575951 energy(sigma->0) = -91.16612673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8586435E+00 (-0.1744963E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0294462 magnetization
Broyden mixing:
rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00
rms(prec ) = 0.59378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.1250 1.4235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -2989.55031535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02469173
PAW double counting = 4724.40190700 -4662.93954025
entropy T*S EENTRO = 0.03706732
eigenvalues EBANDS = -607.89892184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29766681 eV
energy without entropy = -90.33473413 energy(sigma->0) = -90.31002258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4049061E+00 (-0.5853818E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0531471 magnetization
Broyden mixing:
rms(total) = 0.16658E+00 rms(broyden)= 0.16656E+00
rms(prec ) = 0.23274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.1523 1.1049 1.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3005.32265374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.27506766
PAW double counting = 5455.85636927 -5394.39907617
entropy T*S EENTRO = 0.03287571
eigenvalues EBANDS = -592.96278803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.89276073 eV
energy without entropy = -89.92563644 energy(sigma->0) = -89.90371930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9346960E-01 (-0.1248585E-01)
number of electron 50.0000019 magnetization
augmentation part 2.0534530 magnetization
Broyden mixing:
rms(total) = 0.48918E-01 rms(broyden)= 0.48895E-01
rms(prec ) = 0.97978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.2614 1.1283 1.1283 1.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3021.22927681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24252058
PAW double counting = 5726.61647424 -5665.21183751
entropy T*S EENTRO = 0.02954989
eigenvalues EBANDS = -577.87416610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79929113 eV
energy without entropy = -89.82884102 energy(sigma->0) = -89.80914110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9971929E-02 (-0.3626117E-02)
number of electron 50.0000019 magnetization
augmentation part 2.0471613 magnetization
Broyden mixing:
rms(total) = 0.33993E-01 rms(broyden)= 0.33981E-01
rms(prec ) = 0.69368E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
2.2306 1.6808 1.0406 1.0406 0.8276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3027.06978771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49469482
PAW double counting = 5754.06691185 -5692.66979664
entropy T*S EENTRO = 0.02750559
eigenvalues EBANDS = -572.26629170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78931920 eV
energy without entropy = -89.81682479 energy(sigma->0) = -89.79848773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.6175503E-03 (-0.6564153E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0481903 magnetization
Broyden mixing:
rms(total) = 0.15658E-01 rms(broyden)= 0.15654E-01
rms(prec ) = 0.44102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.4191 2.4191 1.0901 1.0901 0.8819 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3030.67726834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57704234
PAW double counting = 5730.45873448 -5669.04125697
entropy T*S EENTRO = 0.02706049
eigenvalues EBANDS = -568.76045822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78870165 eV
energy without entropy = -89.81576214 energy(sigma->0) = -89.79772182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2106847E-02 (-0.4055809E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0488852 magnetization
Broyden mixing:
rms(total) = 0.12395E-01 rms(broyden)= 0.12391E-01
rms(prec ) = 0.27330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.7749 2.4854 1.1543 1.1543 0.8529 1.0057 1.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3034.66698216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67305138
PAW double counting = 5712.18058056 -5650.74581869
entropy T*S EENTRO = 0.02613922
eigenvalues EBANDS = -564.88522338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79080850 eV
energy without entropy = -89.81694772 energy(sigma->0) = -89.79952157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3678110E-02 (-0.2723812E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0482965 magnetization
Broyden mixing:
rms(total) = 0.73823E-02 rms(broyden)= 0.73796E-02
rms(prec ) = 0.16341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6385
3.5599 2.5541 2.0516 1.0739 1.0739 0.8659 0.9645 0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3036.58253732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69924579
PAW double counting = 5706.62069955 -5645.17914315
entropy T*S EENTRO = 0.02520345
eigenvalues EBANDS = -563.00539949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79448661 eV
energy without entropy = -89.81969006 energy(sigma->0) = -89.80288776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4895499E-02 (-0.1726722E-03)
number of electron 50.0000019 magnetization
augmentation part 2.0475512 magnetization
Broyden mixing:
rms(total) = 0.71975E-02 rms(broyden)= 0.71953E-02
rms(prec ) = 0.10896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
4.0230 2.6460 2.0921 1.1246 1.1246 0.8830 0.8830 1.0190 1.0190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3037.89999747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71166278
PAW double counting = 5709.07637647 -5647.63109474
entropy T*S EENTRO = 0.02471357
eigenvalues EBANDS = -561.70848729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.79938211 eV
energy without entropy = -89.82409567 energy(sigma->0) = -89.80761996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1464097E-02 (-0.3277602E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0477373 magnetization
Broyden mixing:
rms(total) = 0.35826E-02 rms(broyden)= 0.35817E-02
rms(prec ) = 0.64417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
4.5049 2.7010 2.2027 1.1775 1.1775 1.1057 1.1057 0.9123 0.9123 0.7341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.17213697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71127364
PAW double counting = 5705.58932170 -5644.14352861
entropy T*S EENTRO = 0.02489198
eigenvalues EBANDS = -561.43811252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80084621 eV
energy without entropy = -89.82573819 energy(sigma->0) = -89.80914353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2451704E-02 (-0.6767048E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0478832 magnetization
Broyden mixing:
rms(total) = 0.38727E-02 rms(broyden)= 0.38699E-02
rms(prec ) = 0.55080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7768
5.6738 2.7871 2.4157 1.6094 1.1256 1.1256 1.0386 1.0386 0.9409 0.9409
0.8486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.30198484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70693422
PAW double counting = 5706.42916403 -5644.98348081
entropy T*S EENTRO = 0.02511880
eigenvalues EBANDS = -561.30649389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80329791 eV
energy without entropy = -89.82841671 energy(sigma->0) = -89.81167084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.8417183E-03 (-0.1562799E-04)
number of electron 50.0000019 magnetization
augmentation part 2.0479073 magnetization
Broyden mixing:
rms(total) = 0.20662E-02 rms(broyden)= 0.20654E-02
rms(prec ) = 0.30279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7084
5.8925 2.7787 2.3729 1.5989 1.1902 1.1902 1.0383 1.0383 0.9202 0.9202
0.7800 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.33058217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70518965
PAW double counting = 5706.84635353 -5645.40075532
entropy T*S EENTRO = 0.02499394
eigenvalues EBANDS = -561.27678382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80413963 eV
energy without entropy = -89.82913356 energy(sigma->0) = -89.81247094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.3180337E-03 (-0.7804114E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0479235 magnetization
Broyden mixing:
rms(total) = 0.11029E-02 rms(broyden)= 0.11017E-02
rms(prec ) = 0.18858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
6.5413 3.1049 2.4948 2.1121 0.9957 0.9957 1.1497 1.1497 0.8712 0.9126
0.9126 1.0166 1.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.33836461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70423873
PAW double counting = 5706.80642270 -5645.36091617
entropy T*S EENTRO = 0.02495212
eigenvalues EBANDS = -561.26823500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80445766 eV
energy without entropy = -89.82940979 energy(sigma->0) = -89.81277504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.4930265E-03 (-0.6280903E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0478493 magnetization
Broyden mixing:
rms(total) = 0.69971E-03 rms(broyden)= 0.69908E-03
rms(prec ) = 0.10419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
6.8892 3.4455 2.5135 2.2851 1.1019 1.1019 1.1238 1.1238 1.0201 1.0201
0.8749 0.8749 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.35315359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70301599
PAW double counting = 5707.07029164 -5645.62508109
entropy T*S EENTRO = 0.02500575
eigenvalues EBANDS = -561.25247397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80495069 eV
energy without entropy = -89.82995644 energy(sigma->0) = -89.81328594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1402974E-03 (-0.1459404E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0478573 magnetization
Broyden mixing:
rms(total) = 0.72318E-03 rms(broyden)= 0.72308E-03
rms(prec ) = 0.96930E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.3977 4.1039 2.5627 2.5627 1.8023 0.9998 0.9998 1.2153 1.2153 1.0323
1.0323 0.9417 0.9417 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.33510441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70200954
PAW double counting = 5707.03441233 -5645.58906595
entropy T*S EENTRO = 0.02501701
eigenvalues EBANDS = -561.26980408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80509099 eV
energy without entropy = -89.83010800 energy(sigma->0) = -89.81342999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.1051924E-03 (-0.1818681E-05)
number of electron 50.0000019 magnetization
augmentation part 2.0478836 magnetization
Broyden mixing:
rms(total) = 0.24130E-03 rms(broyden)= 0.24082E-03
rms(prec ) = 0.32019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8822
7.7040 4.3787 2.6396 2.3546 1.9448 1.0218 1.0218 1.1655 1.1655 1.0570
1.0570 0.9679 0.9679 0.8607 0.8607 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.31352803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70152071
PAW double counting = 5707.08039558 -5645.63497642
entropy T*S EENTRO = 0.02498434
eigenvalues EBANDS = -561.29103694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80519618 eV
energy without entropy = -89.83018052 energy(sigma->0) = -89.81352429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1536672E-04 (-0.7552247E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0478649 magnetization
Broyden mixing:
rms(total) = 0.47059E-03 rms(broyden)= 0.47039E-03
rms(prec ) = 0.58707E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
7.8043 4.3743 2.5379 2.4225 1.7935 1.3291 1.3291 1.0253 1.0253 1.2390
1.0086 1.0086 0.8674 0.9700 0.9700 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.31845406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70193475
PAW double counting = 5707.28247910 -5645.83715595
entropy T*S EENTRO = 0.02497295
eigenvalues EBANDS = -561.28643290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80521155 eV
energy without entropy = -89.83018449 energy(sigma->0) = -89.81353586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1134310E-04 (-0.2115258E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0478639 magnetization
Broyden mixing:
rms(total) = 0.12711E-03 rms(broyden)= 0.12700E-03
rms(prec ) = 0.17816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8711
7.8576 4.6421 2.6656 2.4741 1.8921 1.4591 1.4591 1.0490 1.0490 1.2399
1.2399 1.0166 1.0166 0.9693 0.9693 0.8911 0.8911 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.31813996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70182249
PAW double counting = 5707.22273713 -5645.77740275
entropy T*S EENTRO = 0.02499422
eigenvalues EBANDS = -561.28667858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80522289 eV
energy without entropy = -89.83021711 energy(sigma->0) = -89.81355430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.8499067E-05 (-0.3928614E-06)
number of electron 50.0000019 magnetization
augmentation part 2.0478639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.99229338
-Hartree energ DENC = -3038.32118815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70198440
PAW double counting = 5707.22985614 -5645.78455077
entropy T*S EENTRO = 0.02500297
eigenvalues EBANDS = -561.28378055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.80523139 eV
energy without entropy = -89.83023436 energy(sigma->0) = -89.81356571
--------------------------------------------------------------------------------------------------------
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 -79.5688 2 -79.5065 3 -79.7477 4 -79.7570 5 -93.0248
6 -92.9796 7 -93.1988 8 -92.6435 9 -39.5531 10 -39.5662
11 -39.6167 12 -39.6172 13 -39.9003 14 -39.8172 15 -39.4232
16 -39.2024 17 -39.5484 18 -43.9084
E-fermi : -5.6467 XC(G=0): -2.6127 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.9398 2.00000
3 -23.5988 2.00000
4 -23.2175 2.00000
5 -14.1998 2.00000
6 -13.3689 2.00000
7 -12.7521 2.00000
8 -11.4494 2.00000
9 -10.5061 2.00000
10 -10.1049 2.00000
11 -9.4301 2.00000
12 -9.3883 2.00000
13 -8.8590 2.00000
14 -8.7892 2.00000
15 -8.3200 2.00000
16 -8.1597 2.00000
17 -7.8981 2.00000
18 -7.2510 2.00000
19 -7.1772 2.00000
20 -6.9295 2.00000
21 -6.8473 2.00000
22 -6.2079 2.00053
23 -6.1786 2.00110
24 -5.9330 2.06113
25 -5.7938 1.94314
26 -0.0104 0.00000
27 0.1892 0.00000
28 0.3449 0.00000
29 0.6803 0.00000
30 0.8699 0.00000
31 1.1544 0.00000
32 1.3465 0.00000
33 1.4963 0.00000
34 1.6103 0.00000
35 1.7292 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3286 2.00000
2 -23.9405 2.00000
3 -23.5992 2.00000
4 -23.2180 2.00000
5 -14.2001 2.00000
6 -13.3693 2.00000
7 -12.7524 2.00000
8 -11.4501 2.00000
9 -10.5047 2.00000
10 -10.1060 2.00000
11 -9.4324 2.00000
12 -9.3882 2.00000
13 -8.8580 2.00000
14 -8.7894 2.00000
15 -8.3203 2.00000
16 -8.1605 2.00000
17 -7.8993 2.00000
18 -7.2515 2.00000
19 -7.1786 2.00000
20 -6.9319 2.00000
21 -6.8483 2.00000
22 -6.2043 2.00058
23 -6.1801 2.00107
24 -5.9350 2.06033
25 -5.7967 1.95209
26 0.1443 0.00000
27 0.2078 0.00000
28 0.4037 0.00000
29 0.6211 0.00000
30 0.7731 0.00000
31 0.9601 0.00000
32 1.2102 0.00000
33 1.4494 0.00000
34 1.6480 0.00000
35 1.7358 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.9402 2.00000
3 -23.5993 2.00000
4 -23.2181 2.00000
5 -14.1993 2.00000
6 -13.3694 2.00000
7 -12.7543 2.00000
8 -11.4496 2.00000
9 -10.5019 2.00000
10 -10.1055 2.00000
11 -9.4310 2.00000
12 -9.3960 2.00000
13 -8.8576 2.00000
14 -8.7896 2.00000
15 -8.3207 2.00000
16 -8.1628 2.00000
17 -7.8984 2.00000
18 -7.2528 2.00000
19 -7.1725 2.00000
20 -6.9283 2.00000
21 -6.8450 2.00000
22 -6.2094 2.00051
23 -6.1760 2.00117
24 -5.9423 2.05724
25 -5.7884 1.92550
26 -0.0200 0.00000
27 0.2554 0.00000
28 0.2965 0.00000
29 0.6875 0.00000
30 0.9545 0.00000
31 1.0112 0.00000
32 1.1736 0.00000
33 1.5394 0.00000
34 1.5922 0.00000
35 1.6719 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3288 2.00000
2 -23.9402 2.00000
3 -23.5993 2.00000
4 -23.2180 2.00000
5 -14.2001 2.00000
6 -13.3691 2.00000
7 -12.7525 2.00000
8 -11.4501 2.00000
9 -10.5058 2.00000
10 -10.1054 2.00000
11 -9.4308 2.00000
12 -9.3885 2.00000
13 -8.8590 2.00000
14 -8.7906 2.00000
15 -8.3198 2.00000
16 -8.1610 2.00000
17 -7.8994 2.00000
18 -7.2510 2.00000
19 -7.1781 2.00000
20 -6.9302 2.00000
21 -6.8473 2.00000
22 -6.2095 2.00051
23 -6.1802 2.00106
24 -5.9320 2.06154
25 -5.7949 1.94655
26 0.0843 0.00000
27 0.1774 0.00000
28 0.4018 0.00000
29 0.6091 0.00000
30 0.8230 0.00000
31 1.1734 0.00000
32 1.2901 0.00000
33 1.4162 0.00000
34 1.5053 0.00000
35 1.7692 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.9404 2.00000
3 -23.5991 2.00000
4 -23.2180 2.00000
5 -14.1993 2.00000
6 -13.3694 2.00000
7 -12.7544 2.00000
8 -11.4497 2.00000
9 -10.5002 2.00000
10 -10.1062 2.00000
11 -9.4329 2.00000
12 -9.3953 2.00000
13 -8.8561 2.00000
14 -8.7893 2.00000
15 -8.3205 2.00000
16 -8.1631 2.00000
17 -7.8990 2.00000
18 -7.2523 2.00000
19 -7.1728 2.00000
20 -6.9301 2.00000
21 -6.8452 2.00000
22 -6.2052 2.00057
23 -6.1768 2.00115
24 -5.9439 2.05657
25 -5.7908 1.93354
26 0.0838 0.00000
27 0.2898 0.00000
28 0.3861 0.00000
29 0.5914 0.00000
30 0.7975 0.00000
31 1.1464 0.00000
32 1.1551 0.00000
33 1.3344 0.00000
34 1.4686 0.00000
35 1.6744 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3286 2.00000
2 -23.9403 2.00000
3 -23.5994 2.00000
4 -23.2180 2.00000
5 -14.1993 2.00000
6 -13.3693 2.00000
7 -12.7544 2.00000
8 -11.4497 2.00000
9 -10.5013 2.00000
10 -10.1056 2.00000
11 -9.4313 2.00000
12 -9.3957 2.00000
13 -8.8572 2.00000
14 -8.7904 2.00000
15 -8.3200 2.00000
16 -8.1636 2.00000
17 -7.8988 2.00000
18 -7.2521 2.00000
19 -7.1726 2.00000
20 -6.9285 2.00000
21 -6.8441 2.00000
22 -6.2103 2.00050
23 -6.1771 2.00115
24 -5.9408 2.05790
25 -5.7888 1.92689
26 0.0227 0.00000
27 0.1958 0.00000
28 0.4315 0.00000
29 0.7088 0.00000
30 0.8832 0.00000
31 1.0253 0.00000
32 1.2921 0.00000
33 1.3865 0.00000
34 1.5135 0.00000
35 1.5288 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.9403 2.00000
3 -23.5992 2.00000
4 -23.2180 2.00000
5 -14.2001 2.00000
6 -13.3692 2.00000
7 -12.7525 2.00000
8 -11.4502 2.00000
9 -10.5042 2.00000
10 -10.1061 2.00000
11 -9.4327 2.00000
12 -9.3880 2.00000
13 -8.8574 2.00000
14 -8.7904 2.00000
15 -8.3196 2.00000
16 -8.1614 2.00000
17 -7.8998 2.00000
18 -7.2507 2.00000
19 -7.1785 2.00000
20 -6.9317 2.00000
21 -6.8474 2.00000
22 -6.2053 2.00057
23 -6.1808 2.00105
24 -5.9336 2.06092
25 -5.7971 1.95350
26 0.1489 0.00000
27 0.2372 0.00000
28 0.4903 0.00000
29 0.6532 0.00000
30 0.8072 0.00000
31 0.9640 0.00000
32 1.1933 0.00000
33 1.3621 0.00000
34 1.5841 0.00000
35 1.6590 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3283 2.00000
2 -23.9399 2.00000
3 -23.5989 2.00000
4 -23.2176 2.00000
5 -14.1991 2.00000
6 -13.3691 2.00000
7 -12.7541 2.00000
8 -11.4495 2.00000
9 -10.4996 2.00000
10 -10.1059 2.00000
11 -9.4328 2.00000
12 -9.3949 2.00000
13 -8.8553 2.00000
14 -8.7899 2.00000
15 -8.3193 2.00000
16 -8.1636 2.00000
17 -7.8990 2.00000
18 -7.2512 2.00000
19 -7.1722 2.00000
20 -6.9293 2.00000
21 -6.8438 2.00000
22 -6.2057 2.00056
23 -6.1770 2.00115
24 -5.9420 2.05739
25 -5.7905 1.93254
26 0.1034 0.00000
27 0.2546 0.00000
28 0.4572 0.00000
29 0.6146 0.00000
30 0.9082 0.00000
31 1.1446 0.00000
32 1.2552 0.00000
33 1.3263 0.00000
34 1.3958 0.00000
35 1.6463 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
13.657 -16.733 -0.051 -0.023 0.010 0.064 0.029 -0.012
-16.733 20.530 0.065 0.030 -0.013 -0.082 -0.038 0.016
-0.051 0.065 -10.233 0.013 -0.039 12.637 -0.018 0.052
-0.023 0.030 0.013 -10.228 0.061 -0.018 12.630 -0.081
0.010 -0.013 -0.039 0.061 -10.312 0.052 -0.081 12.743
0.064 -0.082 12.637 -0.018 0.052 -15.524 0.024 -0.070
0.029 -0.038 -0.018 12.630 -0.081 0.024 -15.515 0.109
-0.012 0.016 0.052 -0.081 12.743 -0.070 0.109 -15.666
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.181 0.081 -0.036 0.073 0.033 -0.014
0.576 0.143 0.166 0.075 -0.031 0.034 0.015 -0.006
0.181 0.166 2.292 -0.024 0.076 0.295 -0.017 0.053
0.081 0.075 -0.024 2.298 -0.124 -0.017 0.290 -0.083
-0.036 -0.031 0.076 -0.124 2.449 0.053 -0.083 0.402
0.073 0.034 0.295 -0.017 0.053 0.043 -0.005 0.015
0.033 0.015 -0.017 0.290 -0.083 -0.005 0.043 -0.023
-0.014 -0.006 0.053 -0.083 0.402 0.015 -0.023 0.074
------------------------ 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 -53.20660 1257.32529 -137.12850 -81.44449 -80.09111 -690.29411
Hartree 717.67132 1637.75900 682.89294 -47.85390 -46.48200 -490.29428
E(xc) -204.55362 -203.48534 -204.59296 -0.05081 -0.25016 -0.53268
Local -1253.56854 -3435.77014 -1141.45217 123.02261 119.57972 1167.42196
n-local 15.88486 15.47521 16.59298 -1.91140 1.13304 0.98130
augment 7.90499 5.92326 8.11056 0.62376 0.32440 0.40790
Kinetic 761.15045 710.61494 767.26639 9.28637 5.71587 10.49942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1840875 -4.6247285 -0.7776927 1.6721394 -0.0702437 -1.8104968
in kB -1.8971181 -7.4096352 -1.2460016 2.6790638 -0.1125429 -2.9007369
external PRESSURE = -3.5175850 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
-----------------------------------------------------------------------------------------------
-.462E+02 0.206E+03 0.680E+02 0.502E+02 -.227E+03 -.776E+02 -.390E+01 0.208E+02 0.950E+01 0.209E-04 -.148E-03 -.434E-04
-.533E+02 -.403E+02 0.145E+03 0.406E+02 0.376E+02 -.154E+03 0.128E+02 0.318E+01 0.873E+01 0.456E-03 0.309E-04 0.278E-03
0.459E+02 0.637E+02 -.163E+03 -.342E+02 -.660E+02 0.173E+03 -.120E+02 0.264E+01 -.944E+01 0.142E-03 -.125E-03 -.106E-03
0.533E+02 -.138E+03 -.751E+01 -.330E+02 0.119E+03 -.423E+01 -.207E+02 0.183E+02 0.122E+02 0.551E-03 -.213E-03 -.165E-03
0.121E+03 0.146E+03 -.152E+02 -.123E+03 -.148E+03 0.151E+02 0.161E+01 0.180E+01 0.589E-01 0.999E-04 0.220E-03 0.167E-03
-.176E+03 0.565E+02 0.416E+02 0.180E+03 -.583E+02 -.414E+02 -.393E+01 0.191E+01 -.210E+00 0.561E-03 -.124E-02 0.338E-03
0.112E+03 -.613E+02 -.155E+03 -.114E+03 0.632E+02 0.157E+03 0.183E+01 -.174E+01 -.256E+01 0.364E-03 -.271E-04 -.532E-03
-.554E+02 -.140E+03 0.599E+02 0.577E+02 0.146E+03 -.614E+02 -.238E+01 -.644E+01 0.122E+01 -.582E-04 0.129E-02 0.105E-03
0.100E+02 0.419E+02 -.302E+02 -.100E+02 -.444E+02 0.321E+02 0.128E-01 0.245E+01 -.200E+01 -.855E-05 0.396E-05 -.304E-04
0.460E+02 0.169E+02 0.260E+02 -.485E+02 -.169E+02 -.279E+02 0.248E+01 0.654E-01 0.190E+01 0.314E-04 -.387E-05 0.289E-04
-.334E+02 0.236E+02 0.382E+02 0.350E+02 -.251E+02 -.411E+02 -.146E+01 0.152E+01 0.251E+01 0.102E-04 -.366E-04 0.328E-04
-.468E+02 0.452E+01 -.277E+02 0.490E+02 -.412E+01 0.303E+02 -.213E+01 -.205E+00 -.239E+01 0.891E-05 -.262E-04 -.223E-04
0.506E+02 -.778E+01 -.147E+02 -.538E+02 0.786E+01 0.148E+02 0.318E+01 -.152E+00 -.763E-02 -.132E-04 -.192E-04 0.251E-04
-.742E+01 -.182E+02 -.490E+02 0.881E+01 0.191E+02 0.520E+02 -.142E+01 -.101E+01 -.275E+01 0.731E-06 0.119E-04 0.475E-05
0.201E+02 -.379E+02 0.254E+02 -.224E+02 0.394E+02 -.260E+02 0.237E+01 -.165E+01 0.212E+00 0.413E-04 0.357E-06 0.337E-04
-.186E+02 -.233E+02 0.390E+02 0.201E+02 0.241E+02 -.416E+02 -.959E+00 -.923E+00 0.273E+01 0.372E-06 0.594E-04 0.408E-05
-.344E+02 -.288E+02 -.235E+02 0.362E+02 0.298E+02 0.259E+02 -.146E+01 -.984E+00 -.258E+01 -.499E-04 0.131E-04 -.283E-04
0.368E+02 -.960E+02 0.231E+02 -.388E+02 0.103E+03 -.254E+02 0.185E+01 -.722E+01 0.273E+01 0.192E-03 -.485E-03 0.176E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.324E+02 -.198E+02 -.426E-13 -.426E-13 -.817E-13 -.242E+02 0.324E+02 0.198E+02 0.235E-02 -.696E-03 0.267E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68756 2.28342 4.82146 0.148023 -0.099813 -0.070955
5.22208 4.75763 3.99621 0.037308 0.513504 -0.076344
3.32903 3.71063 6.61773 -0.263245 0.359650 0.583386
3.36119 6.12845 5.76808 -0.403689 0.181300 0.419920
3.32562 2.35655 5.71300 -0.349591 -0.396102 0.033507
5.89344 3.31100 4.38476 -0.323938 0.155677 -0.045395
2.76927 5.19806 7.01684 0.372407 0.197122 -0.714966
5.21321 6.43201 4.04916 -0.063181 -0.098910 -0.320761
3.31373 1.19676 6.64551 -0.002112 -0.042654 -0.038124
2.13526 2.33040 4.81015 0.050289 0.031668 0.037216
6.54820 2.65249 3.24524 0.112193 0.065343 -0.385373
6.87010 3.42588 5.48768 0.093516 0.192015 0.239244
1.28600 5.26280 7.03346 -0.101979 -0.075432 0.103642
3.39604 5.64188 8.27775 -0.035489 -0.095548 0.249197
3.95026 7.24292 4.01108 0.072099 -0.141477 -0.434836
5.74482 6.86965 2.72012 0.500935 -0.125579 0.113116
5.94630 6.89946 5.25681 0.268568 0.021207 -0.177496
3.10875 7.02520 5.45553 -0.112114 -0.641972 0.485022
-----------------------------------------------------------------------------------
total drift: 0.000286 -0.001112 -0.019258
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.8052313874 eV
energy without entropy= -89.8302343558 energy(sigma->0) = -89.81356571
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.220
2 1.232 2.965 0.004 4.201
3 1.233 2.988 0.005 4.225
4 1.244 2.955 0.009 4.207
5 0.673 0.969 0.319 1.961
6 0.672 0.965 0.310 1.947
7 0.674 0.958 0.296 1.927
8 0.679 0.948 0.201 1.827
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.155
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.590
User time (sec): 160.666
System time (sec): 0.924
Elapsed time (sec): 161.957
Maximum memory used (kb): 884492.
Average memory used (kb): N/A
Minor page faults: 139751
Major page faults: 0
Voluntary context switches: 5635