iterations/neb0_image06_iter67_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 23:36:15
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 0.485- 6 1.64 5 1.66
2 0.540 0.468 0.407- 6 1.63 8 1.63
3 0.329 0.357 0.676- 7 1.64 5 1.65
4 0.365 0.591 0.553- 7 1.64 8 1.70
5 0.331 0.227 0.576- 9 1.48 10 1.49 3 1.65 1 1.66
6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.295 0.518 0.682- 14 1.48 13 1.49 3 1.64 4 1.64
8 0.498 0.620 0.451- 17 1.49 16 1.51 2 1.63 4 1.70
9 0.329 0.108 0.663- 5 1.48
10 0.215 0.232 0.481- 5 1.49
11 0.657 0.266 0.319- 6 1.49
12 0.690 0.335 0.557- 6 1.50
13 0.148 0.539 0.676- 7 1.49
14 0.349 0.571 0.810- 7 1.48
15 0.369 0.784 0.425-
16 0.504 0.682 0.314- 8 1.51
17 0.599 0.692 0.534- 8 1.49
18 0.328 0.745 0.477-
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)
0.468993790 0.220340580 0.484621330
0.540085070 0.468208940 0.406980640
0.329010470 0.357294010 0.675849900
0.365336020 0.590558470 0.552646430
0.330606470 0.226806370 0.575667690
0.593720110 0.319085150 0.443400220
0.295206740 0.517655800 0.682025640
0.498468200 0.619569910 0.451476130
0.328670130 0.107510830 0.663451150
0.214870670 0.231912150 0.481435430
0.656963930 0.266230040 0.319343660
0.690220370 0.335123120 0.556931610
0.148166040 0.539165860 0.676273180
0.349188090 0.570605690 0.809720160
0.369400860 0.784063500 0.425416470
0.503822690 0.682291510 0.314173270
0.599224540 0.691569960 0.534365350
0.328131910 0.744526060 0.477279720
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)
0.46899379 0.22034058 0.48462133
0.54008507 0.46820894 0.40698064
0.32901047 0.35729401 0.67584990
0.36533602 0.59055847 0.55264643
0.33060647 0.22680637 0.57566769
0.59372011 0.31908515 0.44340022
0.29520674 0.51765580 0.68202564
0.49846820 0.61956991 0.45147613
0.32867013 0.10751083 0.66345115
0.21487067 0.23191215 0.48143543
0.65696393 0.26623004 0.31934366
0.69022037 0.33512312 0.55693161
0.14816604 0.53916586 0.67627318
0.34918809 0.57060569 0.80972016
0.36940086 0.78406350 0.42541647
0.50382269 0.68229151 0.31417327
0.59922454 0.69156996 0.53436535
0.32813191 0.74452606 0.47727972
position of ions in cartesian coordinates (Angst):
4.68993790 2.20340580 4.84621330
5.40085070 4.68208940 4.06980640
3.29010470 3.57294010 6.75849900
3.65336020 5.90558470 5.52646430
3.30606470 2.26806370 5.75667690
5.93720110 3.19085150 4.43400220
2.95206740 5.17655800 6.82025640
4.98468200 6.19569910 4.51476130
3.28670130 1.07510830 6.63451150
2.14870670 2.31912150 4.81435430
6.56963930 2.66230040 3.19343660
6.90220370 3.35123120 5.56931610
1.48166040 5.39165860 6.76273180
3.49188090 5.70605690 8.09720160
3.69400860 7.84063500 4.25416470
5.03822690 6.82291510 3.14173270
5.99224540 6.91569960 5.34365350
3.28131910 7.44526060 4.77279720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4066 (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) : 0.3758795E+03 (-0.1431253E+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 = 1149.65089276
-Hartree energ DENC = -2939.25401215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64303509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00114045
eigenvalues EBANDS = -267.88404972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.87954352 eV
energy without entropy = 375.88068397 energy(sigma->0) = 375.87992367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3716691E+03 (-0.3593343E+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 = 1149.65089276
-Hartree energ DENC = -2939.25401215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64303509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00302947
eigenvalues EBANDS = -639.55729904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21046412 eV
energy without entropy = 4.20743465 energy(sigma->0) = 4.20945429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9968989E+02 (-0.9936685E+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 = 1149.65089276
-Hartree energ DENC = -2939.25401215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64303509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01625403
eigenvalues EBANDS = -739.26041747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47942975 eV
energy without entropy = -95.49568378 energy(sigma->0) = -95.48484776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4618584E+01 (-0.4607401E+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 = 1149.65089276
-Hartree energ DENC = -2939.25401215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64303509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835547
eigenvalues EBANDS = -743.88110337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09801420 eV
energy without entropy = -100.11636968 energy(sigma->0) = -100.10413269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9497456E-01 (-0.9493717E-01)
number of electron 50.0000021 magnetization
augmentation part 2.7010156 magnetization
Broyden mixing:
rms(total) = 0.22621E+01 rms(broyden)= 0.22612E+01
rms(prec ) = 0.27649E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -2939.25401215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.64303509
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800872
eigenvalues EBANDS = -743.97573118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19298876 eV
energy without entropy = -100.21099748 energy(sigma->0) = -100.19899167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8615559E+01 (-0.3075452E+01)
number of electron 50.0000017 magnetization
augmentation part 2.1342694 magnetization
Broyden mixing:
rms(total) = 0.11783E+01 rms(broyden)= 0.11779E+01
rms(prec ) = 0.13103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3041.77341204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.35679077
PAW double counting = 3145.28996905 -3083.66995417
entropy T*S EENTRO = 0.02020917
eigenvalues EBANDS = -638.08707673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57742999 eV
energy without entropy = -91.59763916 energy(sigma->0) = -91.58416638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8449552E+00 (-0.1689911E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0447787 magnetization
Broyden mixing:
rms(total) = 0.48148E+00 rms(broyden)= 0.48141E+00
rms(prec ) = 0.58680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1177 1.4318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3068.86933269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.48433365
PAW double counting = 4837.17521184 -4775.67640197
entropy T*S EENTRO = 0.02000817
eigenvalues EBANDS = -612.15233777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73247481 eV
energy without entropy = -90.75248299 energy(sigma->0) = -90.73914420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3851931E+00 (-0.5385084E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0642863 magnetization
Broyden mixing:
rms(total) = 0.16486E+00 rms(broyden)= 0.16484E+00
rms(prec ) = 0.22648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1860 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3084.91106398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74721058
PAW double counting = 5589.89485085 -5528.39845056
entropy T*S EENTRO = 0.01788017
eigenvalues EBANDS = -596.98375273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34728173 eV
energy without entropy = -90.36516189 energy(sigma->0) = -90.35324178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8995252E-01 (-0.1313574E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0668074 magnetization
Broyden mixing:
rms(total) = 0.42533E-01 rms(broyden)= 0.42512E-01
rms(prec ) = 0.87642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5594
2.4118 1.0966 1.0966 1.6326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3101.32165386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74657046
PAW double counting = 5886.41512781 -5824.96987130
entropy T*S EENTRO = 0.01630655
eigenvalues EBANDS = -581.42985282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25732921 eV
energy without entropy = -90.27363576 energy(sigma->0) = -90.26276473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9889467E-02 (-0.4737634E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0566090 magnetization
Broyden mixing:
rms(total) = 0.31317E-01 rms(broyden)= 0.31305E-01
rms(prec ) = 0.55186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6452
2.4793 2.4793 0.9513 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3111.30292352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13685278
PAW double counting = 5901.57625935 -5840.14464118
entropy T*S EENTRO = 0.01548245
eigenvalues EBANDS = -571.81451358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24743974 eV
energy without entropy = -90.26292219 energy(sigma->0) = -90.25260056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4687285E-02 (-0.1322580E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0639063 magnetization
Broyden mixing:
rms(total) = 0.16383E-01 rms(broyden)= 0.16375E-01
rms(prec ) = 0.31701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
2.6675 2.2662 0.9402 1.3660 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3112.79093703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04745089
PAW double counting = 5811.14352980 -5749.66433498
entropy T*S EENTRO = 0.01526652
eigenvalues EBANDS = -570.28914619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25212703 eV
energy without entropy = -90.26739355 energy(sigma->0) = -90.25721587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.1932112E-02 (-0.2653828E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0639161 magnetization
Broyden mixing:
rms(total) = 0.12868E-01 rms(broyden)= 0.12867E-01
rms(prec ) = 0.22910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
3.1787 2.6543 1.5839 0.9568 1.1811 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3115.26164466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13595977
PAW double counting = 5831.02714643 -5769.54786333
entropy T*S EENTRO = 0.01493166
eigenvalues EBANDS = -567.90863295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25405914 eV
energy without entropy = -90.26899080 energy(sigma->0) = -90.25903636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.4793225E-02 (-0.3770446E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0596679 magnetization
Broyden mixing:
rms(total) = 0.74577E-02 rms(broyden)= 0.74496E-02
rms(prec ) = 0.12170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7145
3.7898 2.5210 2.1826 0.9393 1.0992 1.0992 1.0423 1.0423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3117.51440049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17339219
PAW double counting = 5836.39135038 -5774.91190184
entropy T*S EENTRO = 0.01447396
eigenvalues EBANDS = -565.69781052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25885237 eV
energy without entropy = -90.27332632 energy(sigma->0) = -90.26367702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1618008E-02 (-0.5364784E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0602247 magnetization
Broyden mixing:
rms(total) = 0.57286E-02 rms(broyden)= 0.57283E-02
rms(prec ) = 0.89351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
4.4792 2.5035 2.5035 1.2014 1.2014 0.9153 1.0474 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.00651704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18224136
PAW double counting = 5839.20939918 -5777.72718379
entropy T*S EENTRO = 0.01449415
eigenvalues EBANDS = -565.21894818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26047037 eV
energy without entropy = -90.27496452 energy(sigma->0) = -90.26530176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3097591E-02 (-0.8608983E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0605290 magnetization
Broyden mixing:
rms(total) = 0.37239E-02 rms(broyden)= 0.37208E-02
rms(prec ) = 0.54949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8618
5.7090 2.6928 2.2888 1.7160 1.1083 1.1083 0.9374 0.9374 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.43225783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18814300
PAW double counting = 5841.02649768 -5779.54708810
entropy T*S EENTRO = 0.01465836
eigenvalues EBANDS = -564.79956503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26356797 eV
energy without entropy = -90.27822633 energy(sigma->0) = -90.26845409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1097045E-02 (-0.2076615E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0613591 magnetization
Broyden mixing:
rms(total) = 0.31078E-02 rms(broyden)= 0.31070E-02
rms(prec ) = 0.42843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8306
5.9976 2.7132 2.5702 1.7250 1.1087 1.1087 1.0273 1.0273 0.8875 0.9858
0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.31286328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17297743
PAW double counting = 5834.94891080 -5773.46739878
entropy T*S EENTRO = 0.01464899
eigenvalues EBANDS = -564.90698412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26466501 eV
energy without entropy = -90.27931400 energy(sigma->0) = -90.26954801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.6070010E-03 (-0.8573972E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0614758 magnetization
Broyden mixing:
rms(total) = 0.15400E-02 rms(broyden)= 0.15391E-02
rms(prec ) = 0.22922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9685
6.7931 3.1616 2.4439 2.4439 1.0891 1.0891 1.4297 1.0867 1.0867 0.9271
1.0354 1.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.35434619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17375602
PAW double counting = 5837.00589741 -5775.52460551
entropy T*S EENTRO = 0.01457004
eigenvalues EBANDS = -564.86658774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26527201 eV
energy without entropy = -90.27984206 energy(sigma->0) = -90.27012869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.7010676E-03 (-0.1315801E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0612558 magnetization
Broyden mixing:
rms(total) = 0.12237E-02 rms(broyden)= 0.12229E-02
rms(prec ) = 0.15416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9531
7.2933 3.7334 2.6094 2.2153 1.5306 1.0530 1.0530 1.0816 1.0816 0.8963
0.8963 0.9735 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.26611506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16796780
PAW double counting = 5837.31076433 -5775.82962299
entropy T*S EENTRO = 0.01453580
eigenvalues EBANDS = -564.94954692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26597308 eV
energy without entropy = -90.28050888 energy(sigma->0) = -90.27081835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5215102E-04 (-0.6557226E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0612374 magnetization
Broyden mixing:
rms(total) = 0.10868E-02 rms(broyden)= 0.10868E-02
rms(prec ) = 0.13590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9457
7.4514 3.7963 2.5267 2.3865 1.6519 1.1229 1.1229 1.0635 1.0635 1.0997
1.0997 0.9110 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.27549530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16846875
PAW double counting = 5837.66626873 -5776.18522747
entropy T*S EENTRO = 0.01455039
eigenvalues EBANDS = -564.94063428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26602523 eV
energy without entropy = -90.28057562 energy(sigma->0) = -90.27087536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.8963483E-04 (-0.1969412E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0611673 magnetization
Broyden mixing:
rms(total) = 0.38665E-03 rms(broyden)= 0.38579E-03
rms(prec ) = 0.52338E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
7.5538 4.1544 2.5774 2.5774 1.8441 1.1610 1.1610 1.1329 1.1329 0.9970
0.9970 0.9975 0.9975 0.9239 0.7292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.27110988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16877281
PAW double counting = 5837.47825578 -5775.99739350
entropy T*S EENTRO = 0.01458790
eigenvalues EBANDS = -564.94527193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26611487 eV
energy without entropy = -90.28070277 energy(sigma->0) = -90.27097750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2863656E-04 (-0.5969673E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611581 magnetization
Broyden mixing:
rms(total) = 0.37347E-03 rms(broyden)= 0.37338E-03
rms(prec ) = 0.47637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9182
7.7166 4.3490 2.5439 2.5439 1.9861 1.3867 1.0775 1.0775 1.0925 1.0925
0.9095 0.9095 0.9962 0.9962 1.0064 1.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.26763848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16868974
PAW double counting = 5837.43902398 -5775.95818560
entropy T*S EENTRO = 0.01459236
eigenvalues EBANDS = -564.94866947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26614350 eV
energy without entropy = -90.28073587 energy(sigma->0) = -90.27100762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1250933E-04 (-0.2177648E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611776 magnetization
Broyden mixing:
rms(total) = 0.26931E-03 rms(broyden)= 0.26923E-03
rms(prec ) = 0.33871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9775
7.8919 4.8284 2.8835 2.7456 2.0191 1.8560 1.1641 1.1641 0.9941 0.9941
1.0876 1.0876 1.0844 1.0844 0.9375 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.26939074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16883309
PAW double counting = 5837.41637830 -5775.93556267
entropy T*S EENTRO = 0.01459259
eigenvalues EBANDS = -564.94705053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26615601 eV
energy without entropy = -90.28074860 energy(sigma->0) = -90.27102021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.1180104E-04 (-0.2672006E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0611966 magnetization
Broyden mixing:
rms(total) = 0.16290E-03 rms(broyden)= 0.16274E-03
rms(prec ) = 0.20793E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
7.9182 4.9864 3.0257 2.6086 1.9243 1.9243 1.1309 1.1309 1.0087 1.0087
1.1072 1.1072 1.1324 1.1324 0.9366 0.9305 0.9305 0.7220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.26996745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16884155
PAW double counting = 5837.31587998 -5775.83504215
entropy T*S EENTRO = 0.01457986
eigenvalues EBANDS = -564.94650355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26616781 eV
energy without entropy = -90.28074767 energy(sigma->0) = -90.27102776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6428209E-06 (-0.6927478E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0611966 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.65089276
-Hartree energ DENC = -3118.26986213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16881635
PAW double counting = 5837.28737606 -5775.80649732
entropy T*S EENTRO = 0.01457763
eigenvalues EBANDS = -564.94662299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26616845 eV
energy without entropy = -90.28074609 energy(sigma->0) = -90.27102767
--------------------------------------------------------------------------------------------------------
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 -79.6146 2 -79.5291 3 -79.7019 4 -79.6381 5 -93.1280
6 -92.9887 7 -93.1427 8 -93.3503 9 -39.6554 10 -39.6626
11 -39.5622 12 -39.5320 13 -39.7188 14 -39.7099 15 -40.7191
16 -39.5656 17 -39.7160 18 -41.1099
E-fermi : -5.6022 XC(G=0): -2.5683 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2909 2.00000
2 -23.7526 2.00000
3 -23.7053 2.00000
4 -23.1399 2.00000
5 -14.3491 2.00000
6 -13.1163 2.00000
7 -13.0109 2.00000
8 -11.2772 2.00000
9 -10.7423 2.00000
10 -10.0416 2.00000
11 -9.5607 2.00000
12 -9.2545 2.00000
13 -9.1517 2.00000
14 -8.9349 2.00000
15 -8.4660 2.00000
16 -8.3465 2.00000
17 -7.9942 2.00000
18 -7.4956 2.00000
19 -7.4415 2.00000
20 -7.0416 2.00000
21 -6.9083 2.00000
22 -6.4811 2.00000
23 -6.1582 2.00061
24 -6.0306 2.00985
25 -5.7664 1.99040
26 0.0357 0.00000
27 0.2735 0.00000
28 0.4461 0.00000
29 0.6533 0.00000
30 0.8088 0.00000
31 1.3172 0.00000
32 1.3615 0.00000
33 1.5266 0.00000
34 1.6146 0.00000
35 1.6806 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2913 2.00000
2 -23.7532 2.00000
3 -23.7057 2.00000
4 -23.1405 2.00000
5 -14.3493 2.00000
6 -13.1167 2.00000
7 -13.0113 2.00000
8 -11.2777 2.00000
9 -10.7426 2.00000
10 -10.0410 2.00000
11 -9.5619 2.00000
12 -9.2550 2.00000
13 -9.1526 2.00000
14 -8.9349 2.00000
15 -8.4659 2.00000
16 -8.3477 2.00000
17 -7.9945 2.00000
18 -7.4964 2.00000
19 -7.4424 2.00000
20 -7.0431 2.00000
21 -6.9094 2.00000
22 -6.4814 2.00000
23 -6.1574 2.00062
24 -6.0328 2.00945
25 -5.7690 1.99642
26 0.2424 0.00000
27 0.2670 0.00000
28 0.4208 0.00000
29 0.6496 0.00000
30 0.7626 0.00000
31 1.0022 0.00000
32 1.3876 0.00000
33 1.4136 0.00000
34 1.5947 0.00000
35 1.7404 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2912 2.00000
2 -23.7531 2.00000
3 -23.7059 2.00000
4 -23.1403 2.00000
5 -14.3481 2.00000
6 -13.1202 2.00000
7 -13.0115 2.00000
8 -11.2692 2.00000
9 -10.7410 2.00000
10 -10.0493 2.00000
11 -9.5665 2.00000
12 -9.2613 2.00000
13 -9.1533 2.00000
14 -8.9357 2.00000
15 -8.4617 2.00000
16 -8.3315 2.00000
17 -8.0043 2.00000
18 -7.4859 2.00000
19 -7.4383 2.00000
20 -7.0469 2.00000
21 -6.9044 2.00000
22 -6.4876 2.00000
23 -6.1604 2.00057
24 -6.0446 2.00761
25 -5.7636 1.98350
26 0.1220 0.00000
27 0.3649 0.00000
28 0.4892 0.00000
29 0.5858 0.00000
30 0.9268 0.00000
31 1.2071 0.00000
32 1.2898 0.00000
33 1.3961 0.00000
34 1.5682 0.00000
35 1.6809 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2912 2.00000
2 -23.7532 2.00000
3 -23.7058 2.00000
4 -23.1403 2.00000
5 -14.3493 2.00000
6 -13.1166 2.00000
7 -13.0111 2.00000
8 -11.2776 2.00000
9 -10.7428 2.00000
10 -10.0420 2.00000
11 -9.5611 2.00000
12 -9.2552 2.00000
13 -9.1527 2.00000
14 -8.9352 2.00000
15 -8.4659 2.00000
16 -8.3464 2.00000
17 -7.9955 2.00000
18 -7.4966 2.00000
19 -7.4424 2.00000
20 -7.0429 2.00000
21 -6.9070 2.00000
22 -6.4821 2.00000
23 -6.1610 2.00056
24 -6.0310 2.00977
25 -5.7681 1.99435
26 0.2173 0.00000
27 0.2642 0.00000
28 0.4709 0.00000
29 0.5968 0.00000
30 0.8004 0.00000
31 0.8947 0.00000
32 1.3971 0.00000
33 1.5095 0.00000
34 1.6897 0.00000
35 1.7381 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2912 2.00000
2 -23.7531 2.00000
3 -23.7057 2.00000
4 -23.1403 2.00000
5 -14.3480 2.00000
6 -13.1204 2.00000
7 -13.0116 2.00000
8 -11.2692 2.00000
9 -10.7405 2.00000
10 -10.0484 2.00000
11 -9.5672 2.00000
12 -9.2614 2.00000
13 -9.1538 2.00000
14 -8.9353 2.00000
15 -8.4611 2.00000
16 -8.3321 2.00000
17 -8.0042 2.00000
18 -7.4856 2.00000
19 -7.4385 2.00000
20 -7.0475 2.00000
21 -6.9049 2.00000
22 -6.4869 2.00000
23 -6.1589 2.00060
24 -6.0459 2.00742
25 -5.7654 1.98809
26 0.2901 0.00000
27 0.4020 0.00000
28 0.5297 0.00000
29 0.6250 0.00000
30 0.8448 0.00000
31 0.9220 0.00000
32 1.2910 0.00000
33 1.4414 0.00000
34 1.4534 0.00000
35 1.5761 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2911 2.00000
2 -23.7532 2.00000
3 -23.7059 2.00000
4 -23.1403 2.00000
5 -14.3481 2.00000
6 -13.1203 2.00000
7 -13.0114 2.00000
8 -11.2693 2.00000
9 -10.7407 2.00000
10 -10.0494 2.00000
11 -9.5664 2.00000
12 -9.2617 2.00000
13 -9.1539 2.00000
14 -8.9357 2.00000
15 -8.4610 2.00000
16 -8.3309 2.00000
17 -8.0050 2.00000
18 -7.4859 2.00000
19 -7.4382 2.00000
20 -7.0470 2.00000
21 -6.9024 2.00000
22 -6.4874 2.00000
23 -6.1622 2.00055
24 -6.0440 2.00768
25 -5.7645 1.98584
26 0.2447 0.00000
27 0.3935 0.00000
28 0.4994 0.00000
29 0.5997 0.00000
30 0.9526 0.00000
31 0.9677 0.00000
32 1.2151 0.00000
33 1.3801 0.00000
34 1.5669 0.00000
35 1.6594 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2912 2.00000
2 -23.7531 2.00000
3 -23.7058 2.00000
4 -23.1404 2.00000
5 -14.3493 2.00000
6 -13.1167 2.00000
7 -13.0112 2.00000
8 -11.2777 2.00000
9 -10.7424 2.00000
10 -10.0410 2.00000
11 -9.5618 2.00000
12 -9.2553 2.00000
13 -9.1533 2.00000
14 -8.9348 2.00000
15 -8.4653 2.00000
16 -8.3471 2.00000
17 -7.9953 2.00000
18 -7.4964 2.00000
19 -7.4427 2.00000
20 -7.0434 2.00000
21 -6.9074 2.00000
22 -6.4816 2.00000
23 -6.1592 2.00059
24 -6.0323 2.00955
25 -5.7700 1.99860
26 0.2353 0.00000
27 0.3501 0.00000
28 0.5188 0.00000
29 0.6461 0.00000
30 0.8087 0.00000
31 0.9734 0.00000
32 1.2625 0.00000
33 1.3902 0.00000
34 1.4813 0.00000
35 1.5984 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2907 2.00000
2 -23.7528 2.00000
3 -23.7055 2.00000
4 -23.1399 2.00000
5 -14.3479 2.00000
6 -13.1201 2.00000
7 -13.0113 2.00000
8 -11.2688 2.00000
9 -10.7401 2.00000
10 -10.0482 2.00000
11 -9.5668 2.00000
12 -9.2612 2.00000
13 -9.1542 2.00000
14 -8.9349 2.00000
15 -8.4601 2.00000
16 -8.3313 2.00000
17 -8.0043 2.00000
18 -7.4852 2.00000
19 -7.4378 2.00000
20 -7.0470 2.00000
21 -6.9026 2.00000
22 -6.4865 2.00000
23 -6.1603 2.00057
24 -6.0445 2.00761
25 -5.7659 1.98917
26 0.3201 0.00000
27 0.4575 0.00000
28 0.5413 0.00000
29 0.6132 0.00000
30 0.9378 0.00000
31 1.0405 0.00000
32 1.2323 0.00000
33 1.2597 0.00000
34 1.4959 0.00000
35 1.5667 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
13.666 -16.744 -0.049 -0.023 0.004 0.062 0.029 -0.005
-16.744 20.545 0.063 0.029 -0.005 -0.079 -0.037 0.006
-0.049 0.063 -10.243 0.010 -0.039 12.652 -0.014 0.051
-0.023 0.029 0.010 -10.239 0.060 -0.014 12.646 -0.080
0.004 -0.005 -0.039 0.060 -10.325 0.051 -0.080 12.762
0.062 -0.079 12.652 -0.014 0.051 -15.546 0.018 -0.069
0.029 -0.037 -0.014 12.646 -0.080 0.018 -15.538 0.107
-0.005 0.006 0.051 -0.080 12.762 -0.069 0.107 -15.694
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.173 0.075 -0.013 0.070 0.031 -0.005
0.564 0.139 0.161 0.075 -0.014 0.032 0.015 -0.003
0.173 0.161 2.275 -0.029 0.078 0.288 -0.016 0.053
0.075 0.075 -0.029 2.281 -0.111 -0.015 0.285 -0.081
-0.013 -0.014 0.078 -0.111 2.431 0.053 -0.081 0.400
0.070 0.032 0.288 -0.015 0.053 0.041 -0.005 0.015
0.031 0.015 -0.016 0.285 -0.081 -0.005 0.041 -0.023
-0.005 -0.003 0.053 -0.081 0.400 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 16.57452 1301.55826 -168.48405 -63.22849 -64.91212 -737.57266
Hartree 753.42461 1726.11961 638.72623 -50.61497 -46.40340 -484.63146
E(xc) -204.74422 -204.03623 -205.00505 -0.15135 -0.18415 -0.65228
Local -1349.35488 -3584.75403 -1059.42561 113.41396 108.73295 1200.11932
n-local 12.96172 14.10357 16.18020 1.39557 0.97548 -0.16275
augment 7.81198 6.97044 7.75372 -0.15559 -0.08424 0.76079
Kinetic 752.49894 734.83551 758.10986 -3.10382 1.01944 23.71422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2942700 2.3301812 -4.6116458 -2.4446893 -0.8560326 1.5751797
in kB -5.2780047 3.7333635 -7.3886744 -3.9168258 -1.3715159 2.5237172
external PRESSURE = -2.9777718 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
-----------------------------------------------------------------------------------------------
-.389E+02 0.203E+03 0.700E+02 0.406E+02 -.223E+03 -.793E+02 -.182E+01 0.202E+02 0.957E+01 0.275E-05 0.110E-03 0.144E-03
-.105E+03 -.352E+02 0.167E+03 0.103E+03 0.355E+02 -.184E+03 0.280E+01 -.383E+00 0.172E+02 0.356E-05 0.184E-03 -.825E-04
0.652E+02 0.714E+02 -.192E+03 -.587E+02 -.776E+02 0.210E+03 -.647E+01 0.607E+01 -.183E+02 -.485E-04 -.173E-03 0.764E-03
0.892E+02 -.142E+03 -.966E+01 -.978E+02 0.150E+03 0.295E+01 0.893E+01 -.799E+01 0.663E+01 0.199E-03 0.557E-04 0.143E-03
0.118E+03 0.141E+03 -.108E+02 -.121E+03 -.144E+03 0.110E+02 0.284E+01 0.224E+01 -.365E+00 -.558E-03 0.321E-03 0.725E-03
-.176E+03 0.754E+02 0.408E+02 0.179E+03 -.748E+02 -.411E+02 -.263E+01 -.768E+00 0.230E+00 0.248E-03 0.707E-03 -.247E-03
0.111E+03 -.835E+02 -.143E+03 -.112E+03 0.844E+02 0.145E+03 0.175E+01 -.908E+00 -.254E+01 -.785E-04 -.619E-03 0.382E-03
-.732E+02 -.161E+03 0.587E+02 0.802E+02 0.161E+03 -.606E+02 -.713E+01 -.386E+00 0.206E+01 0.282E-03 -.290E-03 -.267E-03
0.108E+02 0.423E+02 -.289E+02 -.108E+02 -.450E+02 0.308E+02 0.263E-01 0.259E+01 -.193E+01 -.563E-04 -.174E-05 0.402E-04
0.461E+02 0.150E+02 0.272E+02 -.485E+02 -.149E+02 -.291E+02 0.242E+01 -.947E-01 0.200E+01 -.400E-04 -.582E-05 0.481E-04
-.324E+02 0.216E+02 0.405E+02 0.337E+02 -.229E+02 -.431E+02 -.134E+01 0.109E+01 0.268E+01 0.289E-04 0.127E-04 -.426E-04
-.467E+02 0.522E+01 -.288E+02 0.487E+02 -.506E+01 0.310E+02 -.199E+01 -.370E+00 -.233E+01 0.363E-04 0.315E-04 0.166E-04
0.517E+02 -.137E+02 -.120E+02 -.549E+02 0.142E+02 0.118E+02 0.315E+01 -.452E+00 0.956E-01 -.289E-05 -.355E-04 0.591E-04
-.520E+01 -.223E+02 -.496E+02 0.645E+01 0.234E+02 0.523E+02 -.115E+01 -.114E+01 -.277E+01 -.255E-04 -.243E-04 0.248E-04
0.319E+01 -.397E+02 0.280E+02 -.141E+01 0.431E+02 -.312E+02 -.230E+01 -.266E+01 0.326E+01 0.639E-05 0.492E-04 0.176E-05
-.850E+01 -.295E+02 0.454E+02 0.826E+01 0.306E+02 -.478E+02 -.260E+00 -.119E+01 0.280E+01 0.107E-04 -.326E-05 -.686E-05
-.400E+02 -.331E+02 -.184E+02 0.421E+02 0.346E+02 0.202E+02 -.215E+01 -.154E+01 -.172E+01 -.153E-04 -.216E-05 -.182E-04
0.334E+02 -.323E+02 0.215E+01 -.363E+02 0.309E+02 0.697E+00 0.285E+01 0.239E+01 -.330E+01 0.399E-05 0.103E-03 -.219E-04
-----------------------------------------------------------------------------------------------
0.247E+01 -.167E+02 -.133E+02 0.355E-13 -.568E-13 -.732E-13 -.246E+01 0.167E+02 0.133E+02 -.471E-05 0.420E-03 0.166E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68994 2.20341 4.84621 -0.199109 0.039984 0.247968
5.40085 4.68209 4.06981 0.277455 -0.142081 -0.099782
3.29010 3.57294 6.75850 -0.033177 -0.209225 0.051514
3.65336 5.90558 5.52646 0.358973 -0.301597 -0.080711
3.30606 2.26806 5.75668 0.205526 -0.129490 -0.133648
5.93720 3.19085 4.43400 0.292062 -0.092737 -0.027468
2.95207 5.17656 6.82026 0.154112 -0.009742 -0.165239
4.98468 6.19570 4.51476 -0.036248 -0.352824 0.147401
3.28670 1.07511 6.63451 -0.038013 -0.100328 -0.027856
2.14871 2.31912 4.81435 0.024457 0.005311 0.073711
6.56964 2.66230 3.19344 -0.004642 -0.138194 0.149958
6.90220 3.35123 5.56932 -0.044429 -0.213859 -0.057355
1.48166 5.39166 6.76273 -0.013335 0.024053 -0.111243
3.49188 5.70606 8.09720 0.099237 0.027947 0.004692
3.69401 7.84064 4.25416 -0.520815 0.677933 -0.016101
5.03823 6.82292 3.14173 -0.493598 -0.031607 0.402173
5.99225 6.91570 5.34365 -0.039475 -0.065519 0.089107
3.28132 7.44526 4.77280 0.011019 1.011975 -0.447121
-----------------------------------------------------------------------------------
total drift: 0.002369 -0.000232 -0.006057
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2661684549 eV
energy without entropy= -90.2807460884 energy(sigma->0) = -90.27102767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.963 0.005 4.207
2 1.237 2.990 0.005 4.231
3 1.237 2.973 0.005 4.216
4 1.236 2.971 0.005 4.212
5 0.673 0.952 0.299 1.924
6 0.673 0.964 0.314 1.950
7 0.672 0.959 0.309 1.940
8 0.666 0.924 0.295 1.885
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
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 0.160 0.001 0.000 0.162
16 0.150 0.001 0.000 0.150
17 0.152 0.001 0.000 0.152
18 0.150 0.002 0.000 0.152
--------------------------------------------------
tot 9.16 15.70 1.24 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.529
User time (sec): 160.533
System time (sec): 0.996
Elapsed time (sec): 162.037
Maximum memory used (kb): 892324.
Average memory used (kb): N/A
Minor page faults: 178572
Major page faults: 0
Voluntary context switches: 5530