iterations/neb0_image06_iter62_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 23:22:11
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 0.220 0.484- 5 1.65 6 1.65
2 0.539 0.468 0.406- 6 1.63 8 1.64
3 0.331 0.358 0.674- 7 1.64 5 1.65
4 0.365 0.591 0.554- 7 1.64 8 1.70
5 0.331 0.227 0.574- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.295 0.518 0.683- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.70
9 0.329 0.109 0.663- 5 1.49
10 0.214 0.232 0.480- 5 1.50
11 0.657 0.264 0.321- 6 1.49
12 0.691 0.335 0.556- 6 1.50
13 0.147 0.539 0.678- 7 1.49
14 0.349 0.571 0.811- 7 1.49
15 0.369 0.784 0.425- 18 0.77
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.691 0.536- 8 1.50
18 0.328 0.743 0.476- 15 0.77
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)
0.468890690 0.219600030 0.483631980
0.539153580 0.468033330 0.406238700
0.330510140 0.358257080 0.674195010
0.365364570 0.591251290 0.554369520
0.331181140 0.227209790 0.573951830
0.594230250 0.319428610 0.443200100
0.295125360 0.518089490 0.682710430
0.497974950 0.620140760 0.451308760
0.329086700 0.108593920 0.663376800
0.213958380 0.232434960 0.480359240
0.657487570 0.264256780 0.320688820
0.690821950 0.335276440 0.556267160
0.147390900 0.538772260 0.677811570
0.348850940 0.571086350 0.810728150
0.368768870 0.783837690 0.425334670
0.503618270 0.682539320 0.315236150
0.599493660 0.690669040 0.535559470
0.328178200 0.743040810 0.476089610
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)
0.46889069 0.21960003 0.48363198
0.53915358 0.46803333 0.40623870
0.33051014 0.35825708 0.67419501
0.36536457 0.59125129 0.55436952
0.33118114 0.22720979 0.57395183
0.59423025 0.31942861 0.44320010
0.29512536 0.51808949 0.68271043
0.49797495 0.62014076 0.45130876
0.32908670 0.10859392 0.66337680
0.21395838 0.23243496 0.48035924
0.65748757 0.26425678 0.32068882
0.69082195 0.33527644 0.55626716
0.14739090 0.53877226 0.67781157
0.34885094 0.57108635 0.81072815
0.36876887 0.78383769 0.42533467
0.50361827 0.68253932 0.31523615
0.59949366 0.69066904 0.53555947
0.32817820 0.74304081 0.47608961
position of ions in cartesian coordinates (Angst):
4.68890690 2.19600030 4.83631980
5.39153580 4.68033330 4.06238700
3.30510140 3.58257080 6.74195010
3.65364570 5.91251290 5.54369520
3.31181140 2.27209790 5.73951830
5.94230250 3.19428610 4.43200100
2.95125360 5.18089490 6.82710430
4.97974950 6.20140760 4.51308760
3.29086700 1.08593920 6.63376800
2.13958380 2.32434960 4.80359240
6.57487570 2.64256780 3.20688820
6.90821950 3.35276440 5.56267160
1.47390900 5.38772260 6.77811570
3.48850940 5.71086350 8.10728150
3.68768870 7.83837690 4.25334670
5.03618270 6.82539320 3.15236150
5.99493660 6.90669040 5.35559470
3.28178200 7.43040810 4.76089610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4064 (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) : 0.3755893E+03 (-0.1431045E+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 = 1149.06123560
-Hartree energ DENC = -2939.13837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62455368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00012563
eigenvalues EBANDS = -267.68301061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.58934929 eV
energy without entropy = 375.58922366 energy(sigma->0) = 375.58930742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3713930E+03 (-0.3590941E+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 = 1149.06123560
-Hartree energ DENC = -2939.13837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62455368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00329056
eigenvalues EBANDS = -639.07922356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.19630127 eV
energy without entropy = 4.19301071 energy(sigma->0) = 4.19520441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9970868E+02 (-0.9938179E+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 = 1149.06123560
-Hartree energ DENC = -2939.13837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62455368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01850549
eigenvalues EBANDS = -738.80312039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51238063 eV
energy without entropy = -95.53088612 energy(sigma->0) = -95.51854913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4557884E+01 (-0.4546537E+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 = 1149.06123560
-Hartree energ DENC = -2939.13837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62455368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236519
eigenvalues EBANDS = -743.36486452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07026506 eV
energy without entropy = -100.09263025 energy(sigma->0) = -100.07772013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9342963E-01 (-0.9339324E-01)
number of electron 50.0000008 magnetization
augmentation part 2.7004514 magnetization
Broyden mixing:
rms(total) = 0.22584E+01 rms(broyden)= 0.22576E+01
rms(prec ) = 0.27618E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -2939.13837300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.62455368
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02187415
eigenvalues EBANDS = -743.45780312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16369469 eV
energy without entropy = -100.18556885 energy(sigma->0) = -100.17098608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8610361E+01 (-0.3073404E+01)
number of electron 50.0000006 magnetization
augmentation part 2.1329774 magnetization
Broyden mixing:
rms(total) = 0.11747E+01 rms(broyden)= 0.11743E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3041.65023923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.33471788
PAW double counting = 3138.85315694 -3077.22917117
entropy T*S EENTRO = 0.02621403
eigenvalues EBANDS = -637.58439878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55333354 eV
energy without entropy = -91.57954757 energy(sigma->0) = -91.56207155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8438826E+00 (-0.1687479E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0445647 magnetization
Broyden mixing:
rms(total) = 0.48126E+00 rms(broyden)= 0.48119E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1142 1.4357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3068.62662620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45273476
PAW double counting = 4816.06250004 -4754.55650270
entropy T*S EENTRO = 0.02918049
eigenvalues EBANDS = -611.76712414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70945096 eV
energy without entropy = -90.73863145 energy(sigma->0) = -90.71917779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3847655E+00 (-0.5321553E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0639093 magnetization
Broyden mixing:
rms(total) = 0.16479E+00 rms(broyden)= 0.16478E+00
rms(prec ) = 0.22689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.1778 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3084.88378674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72342196
PAW double counting = 5567.68618513 -5506.18291819
entropy T*S EENTRO = 0.02832912
eigenvalues EBANDS = -596.39230354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32468547 eV
energy without entropy = -90.35301458 energy(sigma->0) = -90.33412850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9040564E-01 (-0.1305952E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0655943 magnetization
Broyden mixing:
rms(total) = 0.43474E-01 rms(broyden)= 0.43453E-01
rms(prec ) = 0.88151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.3482 1.0873 1.0873 1.4942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3101.27720561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71506672
PAW double counting = 5859.17605618 -5797.72403774
entropy T*S EENTRO = 0.02616122
eigenvalues EBANDS = -580.84670739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23427983 eV
energy without entropy = -90.26044105 energy(sigma->0) = -90.24300023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9525064E-02 (-0.3351068E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0576182 magnetization
Broyden mixing:
rms(total) = 0.29574E-01 rms(broyden)= 0.29564E-01
rms(prec ) = 0.57330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5633
2.2859 2.2859 0.9537 1.1454 1.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3109.40345802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03594782
PAW double counting = 5871.91370654 -5810.47128984
entropy T*S EENTRO = 0.02689174
eigenvalues EBANDS = -573.02293981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22475476 eV
energy without entropy = -90.25164650 energy(sigma->0) = -90.23371868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3668225E-02 (-0.1262592E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0637902 magnetization
Broyden mixing:
rms(total) = 0.17937E-01 rms(broyden)= 0.17919E-01
rms(prec ) = 0.35985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4884
2.5393 2.1731 1.0463 1.0463 1.0627 1.0627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3112.34847387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03399792
PAW double counting = 5802.62941266 -5741.14950084
entropy T*S EENTRO = 0.02884148
eigenvalues EBANDS = -570.11908713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22842299 eV
energy without entropy = -90.25726447 energy(sigma->0) = -90.23803682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9439225E-03 (-0.3271037E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0603421 magnetization
Broyden mixing:
rms(total) = 0.11328E-01 rms(broyden)= 0.11324E-01
rms(prec ) = 0.25661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
2.7629 2.7629 1.2406 1.2406 0.9752 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3114.63673930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11992733
PAW double counting = 5820.22796155 -5758.75279250
entropy T*S EENTRO = 0.02830527
eigenvalues EBANDS = -567.91241606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22936691 eV
energy without entropy = -90.25767218 energy(sigma->0) = -90.23880200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4602704E-02 (-0.4001068E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0633115 magnetization
Broyden mixing:
rms(total) = 0.12268E-01 rms(broyden)= 0.12264E-01
rms(prec ) = 0.18694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6055
3.2588 2.5091 1.9995 0.9153 1.1099 1.1099 0.9708 0.9708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3116.21772933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09827379
PAW double counting = 5789.56978686 -5728.07249518
entropy T*S EENTRO = 0.02833654
eigenvalues EBANDS = -566.33652909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23396962 eV
energy without entropy = -90.26230615 energy(sigma->0) = -90.24341513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2294741E-02 (-0.1223690E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0607956 magnetization
Broyden mixing:
rms(total) = 0.49888E-02 rms(broyden)= 0.49859E-02
rms(prec ) = 0.95995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
4.2521 2.5358 2.1203 0.9159 1.1472 1.1141 1.1141 1.0596 1.0596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3117.72644181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15376884
PAW double counting = 5809.85310457 -5748.36257866
entropy T*S EENTRO = 0.02855492
eigenvalues EBANDS = -564.87905900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23626436 eV
energy without entropy = -90.26481927 energy(sigma->0) = -90.24578266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 754
total energy-change (2. order) :-0.3284705E-02 (-0.8343807E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0598957 magnetization
Broyden mixing:
rms(total) = 0.37459E-02 rms(broyden)= 0.37424E-02
rms(prec ) = 0.60185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8155
5.5435 2.7580 2.1520 1.6303 1.0374 1.0374 1.0899 1.0899 0.8727 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.30638195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15426107
PAW double counting = 5813.02769726 -5751.53936542
entropy T*S EENTRO = 0.02885518
eigenvalues EBANDS = -564.30100200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23954906 eV
energy without entropy = -90.26840424 energy(sigma->0) = -90.24916745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1665119E-02 (-0.1733549E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0603356 magnetization
Broyden mixing:
rms(total) = 0.23135E-02 rms(broyden)= 0.23131E-02
rms(prec ) = 0.35505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7741
5.7695 2.7020 2.4923 1.5179 1.0514 1.0514 1.0391 1.0391 1.0859 1.0106
0.7557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.34582252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14530101
PAW double counting = 5809.61675224 -5748.12797675
entropy T*S EENTRO = 0.02872258
eigenvalues EBANDS = -564.25457754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24121418 eV
energy without entropy = -90.26993677 energy(sigma->0) = -90.25078838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7900015E-03 (-0.1114224E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0602716 magnetization
Broyden mixing:
rms(total) = 0.17299E-02 rms(broyden)= 0.17291E-02
rms(prec ) = 0.26068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8708
6.5029 3.0407 2.3529 1.9109 1.5203 1.0442 1.0442 1.1127 1.1127 0.9102
0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.44453907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14901390
PAW double counting = 5811.27708066 -5749.78916866
entropy T*S EENTRO = 0.02861877
eigenvalues EBANDS = -564.15939659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24200418 eV
energy without entropy = -90.27062296 energy(sigma->0) = -90.25154377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.7488390E-03 (-0.1038358E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0606621 magnetization
Broyden mixing:
rms(total) = 0.11629E-02 rms(broyden)= 0.11622E-02
rms(prec ) = 0.15754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
7.1531 3.4554 2.6167 2.1415 1.0488 1.0488 1.3091 1.0745 1.0745 0.9537
0.9537 0.9042 0.8629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.32084764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14047002
PAW double counting = 5807.83834626 -5746.34971908
entropy T*S EENTRO = 0.02862196
eigenvalues EBANDS = -564.27601135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24275302 eV
energy without entropy = -90.27137498 energy(sigma->0) = -90.25229368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1214049E-03 (-0.1080792E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0606912 magnetization
Broyden mixing:
rms(total) = 0.80695E-03 rms(broyden)= 0.80680E-03
rms(prec ) = 0.10442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
7.3839 3.7074 2.5862 2.2927 1.4838 1.2316 1.2316 1.0656 1.0656 1.0690
1.0690 0.9099 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.33135385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14082006
PAW double counting = 5808.39765747 -5746.90922507
entropy T*S EENTRO = 0.02865479
eigenvalues EBANDS = -564.26581462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24287443 eV
energy without entropy = -90.27152921 energy(sigma->0) = -90.25242602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.1161704E-03 (-0.3296912E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0604990 magnetization
Broyden mixing:
rms(total) = 0.64123E-03 rms(broyden)= 0.64037E-03
rms(prec ) = 0.84472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9048
7.4972 4.0793 2.6137 2.4358 1.7206 1.0993 1.0993 1.0279 1.0279 1.0681
1.0681 1.0127 1.0127 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.33439101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14094289
PAW double counting = 5809.06632959 -5747.57787680
entropy T*S EENTRO = 0.02867333
eigenvalues EBANDS = -564.26305539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24299060 eV
energy without entropy = -90.27166393 energy(sigma->0) = -90.25254837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2911349E-04 (-0.4614997E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0605365 magnetization
Broyden mixing:
rms(total) = 0.32351E-03 rms(broyden)= 0.32345E-03
rms(prec ) = 0.42510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.7389 4.1380 2.5214 2.5214 1.5795 1.5795 1.1392 1.1392 1.0520 1.0520
1.1112 1.1112 0.9386 0.9386 0.8609 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.31528869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14023100
PAW double counting = 5808.84534021 -5747.35661441
entropy T*S EENTRO = 0.02865730
eigenvalues EBANDS = -564.28173192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24301971 eV
energy without entropy = -90.27167701 energy(sigma->0) = -90.25257214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.2003723E-04 (-0.5523529E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0605597 magnetization
Broyden mixing:
rms(total) = 0.17055E-03 rms(broyden)= 0.17011E-03
rms(prec ) = 0.23532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9042
7.7838 4.6453 2.6930 2.4489 1.9305 1.5794 1.0806 1.0806 1.0502 1.0502
1.0701 1.0701 1.0858 1.0858 0.9038 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.31403134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14033060
PAW double counting = 5809.01083581 -5747.52211607
entropy T*S EENTRO = 0.02866093
eigenvalues EBANDS = -564.28310647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24303975 eV
energy without entropy = -90.27170068 energy(sigma->0) = -90.25259339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1331546E-04 (-0.1817678E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0605494 magnetization
Broyden mixing:
rms(total) = 0.17999E-03 rms(broyden)= 0.17994E-03
rms(prec ) = 0.23118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
7.9072 4.9408 2.8730 2.6266 2.1104 1.0637 1.0637 1.5143 1.0598 1.0598
1.1399 1.1399 1.0614 1.0614 0.9238 0.9238 0.8798 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.31881718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14062388
PAW double counting = 5809.04798304 -5747.55927543
entropy T*S EENTRO = 0.02865083
eigenvalues EBANDS = -564.27860499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24305306 eV
energy without entropy = -90.27170389 energy(sigma->0) = -90.25260334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3637222E-05 (-0.5473302E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0605494 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.06123560
-Hartree energ DENC = -3118.31919119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14066182
PAW double counting = 5809.07522481 -5747.58650838
entropy T*S EENTRO = 0.02864987
eigenvalues EBANDS = -564.27828042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24305670 eV
energy without entropy = -90.27170657 energy(sigma->0) = -90.25260666
--------------------------------------------------------------------------------------------------------
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 -79.6338 2 -79.6267 3 -79.5435 4 -79.5843 5 -93.0550
6 -93.0817 7 -93.0473 8 -93.4357 9 -39.5173 10 -39.5551
11 -39.6835 12 -39.6994 13 -39.5875 14 -39.6093 15 -40.7737
16 -39.7504 17 -39.7672 18 -41.1809
E-fermi : -5.6974 XC(G=0): -2.5681 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2647 2.00000
2 -23.6997 2.00000
3 -23.6970 2.00000
4 -23.1096 2.00000
5 -14.3486 2.00000
6 -13.0985 2.00000
7 -12.9933 2.00000
8 -11.2820 2.00000
9 -10.7299 2.00000
10 -10.0782 2.00000
11 -9.5004 2.00000
12 -9.2057 2.00000
13 -9.1527 2.00000
14 -8.9800 2.00000
15 -8.4313 2.00000
16 -8.3165 2.00000
17 -8.0000 2.00000
18 -7.4741 2.00000
19 -7.4129 2.00000
20 -7.0104 2.00000
21 -6.9268 2.00000
22 -6.4852 2.00000
23 -6.1243 2.01012
24 -5.9600 2.06880
25 -5.8377 1.92082
26 0.0220 0.00000
27 0.2537 0.00000
28 0.4817 0.00000
29 0.6395 0.00000
30 0.8026 0.00000
31 1.3223 0.00000
32 1.3643 0.00000
33 1.5231 0.00000
34 1.6117 0.00000
35 1.6634 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.7003 2.00000
3 -23.6975 2.00000
4 -23.1102 2.00000
5 -14.3488 2.00000
6 -13.0989 2.00000
7 -12.9936 2.00000
8 -11.2825 2.00000
9 -10.7301 2.00000
10 -10.0777 2.00000
11 -9.5013 2.00000
12 -9.2065 2.00000
13 -9.1534 2.00000
14 -8.9801 2.00000
15 -8.4315 2.00000
16 -8.3174 2.00000
17 -8.0003 2.00000
18 -7.4749 2.00000
19 -7.4139 2.00000
20 -7.0119 2.00000
21 -6.9277 2.00000
22 -6.4856 2.00000
23 -6.1235 2.01026
24 -5.9603 2.06873
25 -5.8422 1.93594
26 0.2209 0.00000
27 0.2438 0.00000
28 0.4619 0.00000
29 0.6366 0.00000
30 0.7769 0.00000
31 0.9997 0.00000
32 1.3784 0.00000
33 1.4053 0.00000
34 1.5877 0.00000
35 1.7323 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.7004 2.00000
3 -23.6975 2.00000
4 -23.1101 2.00000
5 -14.3476 2.00000
6 -13.1028 2.00000
7 -12.9935 2.00000
8 -11.2744 2.00000
9 -10.7286 2.00000
10 -10.0849 2.00000
11 -9.5074 2.00000
12 -9.2137 2.00000
13 -9.1519 2.00000
14 -8.9809 2.00000
15 -8.4315 2.00000
16 -8.2965 2.00000
17 -8.0106 2.00000
18 -7.4621 2.00000
19 -7.4137 2.00000
20 -7.0140 2.00000
21 -6.9231 2.00000
22 -6.4931 2.00000
23 -6.1265 2.00972
24 -5.9740 2.06477
25 -5.8338 1.90663
26 0.1016 0.00000
27 0.3694 0.00000
28 0.4808 0.00000
29 0.5798 0.00000
30 0.9539 0.00000
31 1.1987 0.00000
32 1.2737 0.00000
33 1.3843 0.00000
34 1.5482 0.00000
35 1.7075 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.7004 2.00000
3 -23.6975 2.00000
4 -23.1100 2.00000
5 -14.3488 2.00000
6 -13.0988 2.00000
7 -12.9935 2.00000
8 -11.2824 2.00000
9 -10.7303 2.00000
10 -10.0785 2.00000
11 -9.5007 2.00000
12 -9.2063 2.00000
13 -9.1539 2.00000
14 -8.9803 2.00000
15 -8.4308 2.00000
16 -8.3168 2.00000
17 -8.0012 2.00000
18 -7.4750 2.00000
19 -7.4138 2.00000
20 -7.0115 2.00000
21 -6.9256 2.00000
22 -6.4862 2.00000
23 -6.1265 2.00972
24 -5.9603 2.06872
25 -5.8398 1.92787
26 0.1979 0.00000
27 0.2435 0.00000
28 0.4959 0.00000
29 0.6020 0.00000
30 0.8083 0.00000
31 0.8830 0.00000
32 1.4050 0.00000
33 1.4924 0.00000
34 1.6910 0.00000
35 1.7483 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.7003 2.00000
3 -23.6974 2.00000
4 -23.1101 2.00000
5 -14.3475 2.00000
6 -13.1030 2.00000
7 -12.9934 2.00000
8 -11.2744 2.00000
9 -10.7281 2.00000
10 -10.0842 2.00000
11 -9.5079 2.00000
12 -9.2139 2.00000
13 -9.1522 2.00000
14 -8.9805 2.00000
15 -8.4312 2.00000
16 -8.2967 2.00000
17 -8.0105 2.00000
18 -7.4620 2.00000
19 -7.4138 2.00000
20 -7.0147 2.00000
21 -6.9235 2.00000
22 -6.4925 2.00000
23 -6.1252 2.00996
24 -5.9731 2.06506
25 -5.8376 1.92036
26 0.2722 0.00000
27 0.3786 0.00000
28 0.5309 0.00000
29 0.6526 0.00000
30 0.8417 0.00000
31 0.9240 0.00000
32 1.2760 0.00000
33 1.4409 0.00000
34 1.4516 0.00000
35 1.5595 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2649 2.00000
2 -23.7004 2.00000
3 -23.6976 2.00000
4 -23.1100 2.00000
5 -14.3476 2.00000
6 -13.1029 2.00000
7 -12.9934 2.00000
8 -11.2744 2.00000
9 -10.7283 2.00000
10 -10.0850 2.00000
11 -9.5072 2.00000
12 -9.2137 2.00000
13 -9.1529 2.00000
14 -8.9809 2.00000
15 -8.4305 2.00000
16 -8.2962 2.00000
17 -8.0113 2.00000
18 -7.4621 2.00000
19 -7.4136 2.00000
20 -7.0142 2.00000
21 -6.9213 2.00000
22 -6.4930 2.00000
23 -6.1279 2.00948
24 -5.9734 2.06497
25 -5.8350 1.91112
26 0.2192 0.00000
27 0.3705 0.00000
28 0.5365 0.00000
29 0.5903 0.00000
30 0.9539 0.00000
31 0.9728 0.00000
32 1.2078 0.00000
33 1.3725 0.00000
34 1.5453 0.00000
35 1.6600 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2650 2.00000
2 -23.7002 2.00000
3 -23.6975 2.00000
4 -23.1101 2.00000
5 -14.3488 2.00000
6 -13.0989 2.00000
7 -12.9936 2.00000
8 -11.2825 2.00000
9 -10.7299 2.00000
10 -10.0777 2.00000
11 -9.5012 2.00000
12 -9.2065 2.00000
13 -9.1544 2.00000
14 -8.9799 2.00000
15 -8.4304 2.00000
16 -8.3172 2.00000
17 -8.0011 2.00000
18 -7.4750 2.00000
19 -7.4140 2.00000
20 -7.0120 2.00000
21 -6.9259 2.00000
22 -6.4857 2.00000
23 -6.1248 2.01003
24 -5.9597 2.06887
25 -5.8435 1.94005
26 0.2110 0.00000
27 0.3431 0.00000
28 0.5361 0.00000
29 0.6477 0.00000
30 0.8159 0.00000
31 0.9760 0.00000
32 1.2604 0.00000
33 1.3970 0.00000
34 1.4625 0.00000
35 1.5812 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2645 2.00000
2 -23.7000 2.00000
3 -23.6972 2.00000
4 -23.1097 2.00000
5 -14.3474 2.00000
6 -13.1027 2.00000
7 -12.9932 2.00000
8 -11.2739 2.00000
9 -10.7276 2.00000
10 -10.0839 2.00000
11 -9.5074 2.00000
12 -9.2135 2.00000
13 -9.1530 2.00000
14 -8.9801 2.00000
15 -8.4298 2.00000
16 -8.2963 2.00000
17 -8.0106 2.00000
18 -7.4614 2.00000
19 -7.4134 2.00000
20 -7.0141 2.00000
21 -6.9213 2.00000
22 -6.4921 2.00000
23 -6.1261 2.00979
24 -5.9717 2.06552
25 -5.8383 1.92270
26 0.3014 0.00000
27 0.4184 0.00000
28 0.5654 0.00000
29 0.6358 0.00000
30 0.9389 0.00000
31 1.0343 0.00000
32 1.2306 0.00000
33 1.2491 0.00000
34 1.4757 0.00000
35 1.5651 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
13.669 -16.747 -0.050 -0.024 0.006 0.062 0.030 -0.007
-16.747 20.549 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.247 0.010 -0.038 12.657 -0.013 0.050
-0.024 0.030 0.010 -10.243 0.059 -0.013 12.652 -0.078
0.006 -0.007 -0.038 0.059 -10.330 0.050 -0.078 12.768
0.062 -0.080 12.657 -0.013 0.050 -15.554 0.017 -0.068
0.030 -0.038 -0.013 12.652 -0.078 0.017 -15.546 0.105
-0.007 0.009 0.050 -0.078 12.768 -0.068 0.105 -15.703
total augmentation occupancy for first ion, spin component: 1
2.993 0.563 0.172 0.081 -0.022 0.070 0.033 -0.009
0.563 0.139 0.162 0.078 -0.018 0.032 0.015 -0.004
0.172 0.162 2.273 -0.025 0.074 0.287 -0.014 0.052
0.081 0.078 -0.025 2.280 -0.115 -0.014 0.284 -0.081
-0.022 -0.018 0.074 -0.115 2.430 0.052 -0.081 0.400
0.070 0.032 0.287 -0.014 0.052 0.041 -0.004 0.015
0.033 0.015 -0.014 0.284 -0.081 -0.004 0.041 -0.022
-0.009 -0.004 0.052 -0.081 0.400 0.015 -0.022 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 13.25872 1300.97375 -165.17337 -65.68654 -60.14741 -735.71686
Hartree 749.38067 1728.20316 640.73667 -51.10576 -43.09754 -483.54405
E(xc) -204.69752 -203.97915 -204.97970 -0.15079 -0.17711 -0.63583
Local -1341.94311 -3586.55660 -1064.37738 116.33279 100.80607 1197.30213
n-local 12.90590 13.61653 16.36061 1.26630 1.01497 -0.32334
augment 7.80317 7.02492 7.72263 -0.15476 -0.12272 0.77059
Kinetic 752.03228 734.94650 757.90826 -2.87647 0.42469 23.39817
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7268500 1.7621788 -4.2692208 -2.3752302 -1.2990456 1.2508045
in kB -5.9710746 2.8233229 -6.8400488 -3.8055399 -2.0813014 2.0040106
external PRESSURE = -3.3292668 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
-----------------------------------------------------------------------------------------------
-.402E+02 0.203E+03 0.716E+02 0.426E+02 -.224E+03 -.814E+02 -.216E+01 0.204E+02 0.983E+01 -.492E-04 -.137E-03 0.182E-03
-.103E+03 -.357E+02 0.168E+03 0.100E+03 0.361E+02 -.185E+03 0.339E+01 -.518E+00 0.172E+02 0.112E-03 0.209E-03 -.241E-03
0.637E+02 0.724E+02 -.191E+03 -.568E+02 -.788E+02 0.208E+03 -.700E+01 0.614E+01 -.177E+02 -.715E-04 -.241E-04 0.429E-03
0.866E+02 -.144E+03 -.109E+02 -.945E+02 0.152E+03 0.432E+01 0.851E+01 -.809E+01 0.620E+01 0.322E-04 0.122E-03 0.204E-03
0.121E+03 0.140E+03 -.110E+02 -.123E+03 -.143E+03 0.114E+02 0.229E+01 0.234E+01 -.231E+00 -.313E-03 0.199E-03 0.485E-03
-.176E+03 0.743E+02 0.395E+02 0.179E+03 -.739E+02 -.399E+02 -.300E+01 -.720E+00 0.388E+00 0.180E-03 0.516E-03 -.188E-03
0.113E+03 -.824E+02 -.145E+03 -.114E+03 0.831E+02 0.147E+03 0.143E+01 -.880E+00 -.222E+01 -.130E-03 -.420E-03 0.357E-03
-.726E+02 -.159E+03 0.589E+02 0.797E+02 0.160E+03 -.608E+02 -.725E+01 -.760E+00 0.246E+01 0.328E-03 -.178E-03 -.255E-03
0.108E+02 0.421E+02 -.293E+02 -.109E+02 -.447E+02 0.312E+02 0.296E-01 0.253E+01 -.196E+01 -.355E-04 -.201E-04 0.339E-04
0.461E+02 0.148E+02 0.269E+02 -.484E+02 -.148E+02 -.287E+02 0.241E+01 -.968E-01 0.194E+01 -.462E-04 0.279E-05 0.357E-04
-.325E+02 0.220E+02 0.402E+02 0.339E+02 -.233E+02 -.428E+02 -.135E+01 0.117E+01 0.267E+01 0.532E-04 -.443E-05 -.622E-04
-.467E+02 0.516E+01 -.286E+02 0.487E+02 -.498E+01 0.310E+02 -.201E+01 -.362E+00 -.234E+01 0.641E-04 0.335E-04 0.413E-04
0.515E+02 -.134E+02 -.122E+02 -.546E+02 0.138E+02 0.120E+02 0.312E+01 -.426E+00 0.720E-01 -.438E-04 -.276E-04 0.553E-04
-.504E+01 -.221E+02 -.496E+02 0.627E+01 0.232E+02 0.523E+02 -.114E+01 -.113E+01 -.276E+01 -.787E-05 -.884E-05 0.465E-04
0.340E+01 -.401E+02 0.279E+02 -.156E+01 0.437E+02 -.312E+02 -.229E+01 -.279E+01 0.324E+01 0.125E-04 0.513E-04 0.127E-04
-.861E+01 -.297E+02 0.455E+02 0.842E+01 0.309E+02 -.481E+02 -.265E+00 -.123E+01 0.287E+01 0.345E-04 0.210E-04 -.276E-04
-.401E+02 -.327E+02 -.186E+02 0.421E+02 0.341E+02 0.204E+02 -.213E+01 -.148E+01 -.174E+01 0.168E-04 0.205E-04 -.378E-05
0.337E+02 -.320E+02 0.297E+01 -.367E+02 0.305E+02 -.201E-01 0.287E+01 0.250E+01 -.330E+01 0.748E-05 0.112E-03 -.190E-04
-----------------------------------------------------------------------------------------------
0.455E+01 -.166E+02 -.146E+02 0.711E-14 -.249E-13 -.905E-13 -.455E+01 0.166E+02 0.146E+02 0.143E-03 0.468E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68891 2.19600 4.83632 0.232551 0.201216 0.054719
5.39154 4.68033 4.06239 0.294217 -0.048016 -0.068647
3.30510 3.58257 6.74195 -0.046074 -0.319943 0.013644
3.65365 5.91251 5.54370 0.603737 -0.107112 -0.419728
3.31181 2.27210 5.73952 -0.148488 -0.053842 0.192195
5.94230 3.19429 4.43200 -0.042351 -0.259134 -0.004853
2.95125 5.18089 6.82710 0.024934 -0.159628 -0.032318
4.97975 6.20141 4.51309 -0.112415 -0.579705 0.571739
3.29087 1.08594 6.63377 -0.042673 -0.062763 -0.106185
2.13958 2.32435 4.80359 0.143714 -0.000795 0.128844
6.57488 2.64257 3.20689 0.038765 -0.096833 0.061430
6.90822 3.35276 5.56267 -0.037535 -0.178236 0.000752
1.47391 5.38772 6.77812 0.079208 0.013804 -0.121321
3.48851 5.71086 8.10728 0.088538 0.008388 -0.020898
3.68769 7.83838 4.25335 -0.449243 0.745456 -0.121613
5.03618 6.82539 3.15236 -0.460261 0.027419 0.221585
5.99494 6.90669 5.35559 -0.086151 -0.086399 -0.004197
3.28178 7.43041 4.76090 -0.080473 0.956123 -0.345148
-----------------------------------------------------------------------------------
total drift: 0.008389 -0.002526 -0.011891
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2430567005 eV
energy without entropy= -90.2717065685 energy(sigma->0) = -90.25260666
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.962 0.005 4.207
2 1.237 2.984 0.005 4.226
3 1.236 2.974 0.005 4.216
4 1.235 2.973 0.004 4.213
5 0.672 0.951 0.300 1.923
6 0.673 0.961 0.309 1.943
7 0.672 0.960 0.312 1.944
8 0.666 0.918 0.290 1.874
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.162 0.001 0.000 0.163
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.151 0.002 0.000 0.153
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.306
User time (sec): 162.370
System time (sec): 0.936
Elapsed time (sec): 163.433
Maximum memory used (kb): 882160.
Average memory used (kb): N/A
Minor page faults: 159570
Major page faults: 0
Voluntary context switches: 2708