iterations/neb0_image06_iter61_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 23:19:22
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 0.483- 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 0.366 0.592 0.554- 7 1.64 8 1.70
5 0.331 0.227 0.574- 9 1.49 10 1.50 3 1.65 1 1.65
6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.295 0.518 0.683- 14 1.49 13 1.49 3 1.64 4 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 0.233 0.480- 5 1.50
11 0.658 0.264 0.321- 6 1.48
12 0.691 0.335 0.556- 6 1.49
13 0.147 0.538 0.678- 7 1.49
14 0.349 0.571 0.811- 7 1.49
15 0.368 0.784 0.425-
16 0.504 0.683 0.315- 8 1.50
17 0.599 0.690 0.536- 8 1.50
18 0.328 0.743 0.476-
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)
0.469108040 0.219703210 0.483371470
0.538981560 0.468126740 0.405959660
0.330943990 0.358330130 0.673610270
0.365534540 0.591713930 0.554456440
0.331230250 0.227294760 0.573566040
0.594313170 0.319331560 0.443119590
0.294894380 0.518034660 0.683087610
0.497866440 0.620065100 0.451342240
0.329187870 0.108962270 0.663264840
0.213826610 0.232602560 0.480179020
0.657669610 0.263538600 0.321212630
0.690951110 0.335180020 0.556020020
0.147019110 0.538484510 0.678440680
0.348740060 0.571118930 0.811152880
0.368449020 0.784225260 0.425103090
0.503833100 0.682658410 0.315117640
0.599430990 0.690338770 0.535864200
0.328106250 0.742808530 0.476189650
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)
0.46910804 0.21970321 0.48337147
0.53898156 0.46812674 0.40595966
0.33094399 0.35833013 0.67361027
0.36553454 0.59171393 0.55445644
0.33123025 0.22729476 0.57356604
0.59431317 0.31933156 0.44311959
0.29489438 0.51803466 0.68308761
0.49786644 0.62006510 0.45134224
0.32918787 0.10896227 0.66326484
0.21382661 0.23260256 0.48017902
0.65766961 0.26353860 0.32121263
0.69095111 0.33518002 0.55602002
0.14701911 0.53848451 0.67844068
0.34874006 0.57111893 0.81115288
0.36844902 0.78422526 0.42510309
0.50383310 0.68265841 0.31511764
0.59943099 0.69033877 0.53586420
0.32810625 0.74280853 0.47618965
position of ions in cartesian coordinates (Angst):
4.69108040 2.19703210 4.83371470
5.38981560 4.68126740 4.05959660
3.30943990 3.58330130 6.73610270
3.65534540 5.91713930 5.54456440
3.31230250 2.27294760 5.73566040
5.94313170 3.19331560 4.43119590
2.94894380 5.18034660 6.83087610
4.97866440 6.20065100 4.51342240
3.29187870 1.08962270 6.63264840
2.13826610 2.32602560 4.80179020
6.57669610 2.63538600 3.21212630
6.90951110 3.35180020 5.56020020
1.47019110 5.38484510 6.78440680
3.48740060 5.71118930 8.11152880
3.68449020 7.84225260 4.25103090
5.03833100 6.82658410 3.15117640
5.99430990 6.90338770 5.35864200
3.28106250 7.42808530 4.76189650
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
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) : 0.3754070E+03 (-0.1430937E+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 = 1148.43599426
-Hartree energ DENC = -2938.78425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00032208
eigenvalues EBANDS = -267.58327415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.40698957 eV
energy without entropy = 375.40666750 energy(sigma->0) = 375.40688221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3712357E+03 (-0.3589577E+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 = 1148.43599426
-Hartree energ DENC = -2938.78425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00298173
eigenvalues EBANDS = -638.82159912
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17132426 eV
energy without entropy = 4.16834253 energy(sigma->0) = 4.17033035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9967007E+02 (-0.9934321E+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 = 1148.43599426
-Hartree energ DENC = -2938.78425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837258
eigenvalues EBANDS = -738.50706165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49874742 eV
energy without entropy = -95.51712001 energy(sigma->0) = -95.50487162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4557074E+01 (-0.4545703E+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 = 1148.43599426
-Hartree energ DENC = -2938.78425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02163437
eigenvalues EBANDS = -743.06739711
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.05582109 eV
energy without entropy = -100.07745546 energy(sigma->0) = -100.06303255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9367621E-01 (-0.9363933E-01)
number of electron 50.0000020 magnetization
augmentation part 2.6999663 magnetization
Broyden mixing:
rms(total) = 0.22561E+01 rms(broyden)= 0.22552E+01
rms(prec ) = 0.27595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -2938.78425471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338411
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02116420
eigenvalues EBANDS = -743.16060315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14949730 eV
energy without entropy = -100.17066150 energy(sigma->0) = -100.15655203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8600563E+01 (-0.3073300E+01)
number of electron 50.0000016 magnetization
augmentation part 2.1321917 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3041.25576653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.31923090
PAW double counting = 3136.20809258 -3074.58247389
entropy T*S EENTRO = 0.02483078
eigenvalues EBANDS = -637.33399361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54893432 eV
energy without entropy = -91.57376510 energy(sigma->0) = -91.55721125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8410336E+00 (-0.1684423E+00)
number of electron 50.0000017 magnetization
augmentation part 2.0440000 magnetization
Broyden mixing:
rms(total) = 0.48099E+00 rms(broyden)= 0.48092E+00
rms(prec ) = 0.58648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1152 1.4348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3068.14641019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.43153633
PAW double counting = 4807.28862268 -4745.77971306
entropy T*S EENTRO = 0.02755735
eigenvalues EBANDS = -611.60063925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70790068 eV
energy without entropy = -90.73545803 energy(sigma->0) = -90.71708646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3846108E+00 (-0.5337572E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0634545 magnetization
Broyden mixing:
rms(total) = 0.16425E+00 rms(broyden)= 0.16423E+00
rms(prec ) = 0.22637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1785 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3084.36957886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.70158191
PAW double counting = 5557.40927213 -5495.90274017
entropy T*S EENTRO = 0.02685232
eigenvalues EBANDS = -596.25982267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32328989 eV
energy without entropy = -90.35014220 energy(sigma->0) = -90.33224066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9028748E-01 (-0.1298102E-01)
number of electron 50.0000017 magnetization
augmentation part 2.0652237 magnetization
Broyden mixing:
rms(total) = 0.43159E-01 rms(broyden)= 0.43139E-01
rms(prec ) = 0.88029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
2.3659 1.0886 1.0886 1.5353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3100.77436067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69360058
PAW double counting = 5848.04307805 -5786.58789139
entropy T*S EENTRO = 0.02487238
eigenvalues EBANDS = -580.70344681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23300241 eV
energy without entropy = -90.25787478 energy(sigma->0) = -90.24129320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9661262E-02 (-0.3736751E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0565583 magnetization
Broyden mixing:
rms(total) = 0.30155E-01 rms(broyden)= 0.30144E-01
rms(prec ) = 0.56808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.3337 2.3337 0.9572 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3109.39724598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03322769
PAW double counting = 5861.27651152 -5799.83200617
entropy T*S EENTRO = 0.02498484
eigenvalues EBANDS = -572.39995850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22334114 eV
energy without entropy = -90.24832599 energy(sigma->0) = -90.23166943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4192812E-02 (-0.1354582E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0640659 magnetization
Broyden mixing:
rms(total) = 0.18327E-01 rms(broyden)= 0.18311E-01
rms(prec ) = 0.35460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.5672 2.2011 1.0389 1.0389 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3111.87269857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00126099
PAW double counting = 5783.89999177 -5722.41409157
entropy T*S EENTRO = 0.02670913
eigenvalues EBANDS = -569.93985117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22753396 eV
energy without entropy = -90.25424309 energy(sigma->0) = -90.23643700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8461955E-03 (-0.3480759E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0607645 magnetization
Broyden mixing:
rms(total) = 0.11796E-01 rms(broyden)= 0.11793E-01
rms(prec ) = 0.25196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
2.7906 2.7906 0.9690 1.2432 1.2432 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3114.22516822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09337163
PAW double counting = 5805.01532232 -5743.53546224
entropy T*S EENTRO = 0.02633752
eigenvalues EBANDS = -567.67392663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22838015 eV
energy without entropy = -90.25471767 energy(sigma->0) = -90.23715933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4725872E-02 (-0.3983555E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0622217 magnetization
Broyden mixing:
rms(total) = 0.11631E-01 rms(broyden)= 0.11624E-01
rms(prec ) = 0.17778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6151
3.2731 2.3852 2.1245 0.9232 1.1166 1.1166 0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3115.88269478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07951573
PAW double counting = 5780.57838109 -5719.07953197
entropy T*S EENTRO = 0.02616973
eigenvalues EBANDS = -566.02609128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23310602 eV
energy without entropy = -90.25927576 energy(sigma->0) = -90.24182927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1944753E-02 (-0.9385041E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0602694 magnetization
Broyden mixing:
rms(total) = 0.56930E-02 rms(broyden)= 0.56910E-02
rms(prec ) = 0.10077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
4.3192 2.6398 2.0572 0.9404 1.1281 1.1157 1.1157 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.18947506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12948389
PAW double counting = 5799.77597552 -5738.28253017
entropy T*S EENTRO = 0.02658072
eigenvalues EBANDS = -564.76623113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23505078 eV
energy without entropy = -90.26163150 energy(sigma->0) = -90.24391102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.3157415E-02 (-0.1032697E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0595979 magnetization
Broyden mixing:
rms(total) = 0.35712E-02 rms(broyden)= 0.35644E-02
rms(prec ) = 0.59224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
5.5680 2.7356 2.1958 1.6143 1.0504 1.0504 0.9494 0.9494 1.0967 1.0967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.71977732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12694362
PAW double counting = 5798.20512070 -5736.71272467
entropy T*S EENTRO = 0.02706897
eigenvalues EBANDS = -564.23598494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23820819 eV
energy without entropy = -90.26527716 energy(sigma->0) = -90.24723118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1856303E-02 (-0.1996972E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0598053 magnetization
Broyden mixing:
rms(total) = 0.22757E-02 rms(broyden)= 0.22752E-02
rms(prec ) = 0.35033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
5.8768 2.7077 2.4584 1.6188 1.0460 1.0460 1.0559 1.0559 1.0089 1.0089
0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.86371630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12532714
PAW double counting = 5798.96792615 -5737.47585603
entropy T*S EENTRO = 0.02702113
eigenvalues EBANDS = -564.09191205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24006450 eV
energy without entropy = -90.26708563 energy(sigma->0) = -90.24907154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6537639E-03 (-0.8809730E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0597958 magnetization
Broyden mixing:
rms(total) = 0.15971E-02 rms(broyden)= 0.15962E-02
rms(prec ) = 0.24879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9102
6.6599 3.0281 2.2573 2.2573 1.0566 1.0566 1.3168 1.0888 1.0888 1.1002
1.1002 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.91507682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12610834
PAW double counting = 5799.95764341 -5738.46623161
entropy T*S EENTRO = 0.02698015
eigenvalues EBANDS = -564.04128720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24071826 eV
energy without entropy = -90.26769841 energy(sigma->0) = -90.24971164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.8061760E-03 (-0.1199868E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0601810 magnetization
Broyden mixing:
rms(total) = 0.10133E-02 rms(broyden)= 0.10123E-02
rms(prec ) = 0.13951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
7.1995 3.5693 2.6343 2.1777 1.0511 1.0511 1.3687 1.0679 1.0679 0.9292
0.9292 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.79298682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11729824
PAW double counting = 5796.94025625 -5735.44860672
entropy T*S EENTRO = 0.02701995
eigenvalues EBANDS = -564.15565079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24152444 eV
energy without entropy = -90.26854438 energy(sigma->0) = -90.25053109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1043094E-03 (-0.8734194E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0601611 magnetization
Broyden mixing:
rms(total) = 0.79724E-03 rms(broyden)= 0.79718E-03
rms(prec ) = 0.10464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
7.4547 3.7941 2.5868 2.3559 1.2876 1.2876 1.0523 1.0523 1.4354 1.0824
1.0824 0.9875 0.9875 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.80766995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11795203
PAW double counting = 5797.51703833 -5736.02559194
entropy T*S EENTRO = 0.02705044
eigenvalues EBANDS = -564.14155311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24162875 eV
energy without entropy = -90.26867918 energy(sigma->0) = -90.25064556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1054744E-03 (-0.4312800E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0599819 magnetization
Broyden mixing:
rms(total) = 0.87664E-03 rms(broyden)= 0.87580E-03
rms(prec ) = 0.11409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8968
7.5584 4.0885 2.6529 2.2848 1.6735 1.0252 1.0252 1.0672 1.0672 1.0815
1.0815 1.0104 1.0104 0.9247 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.80648544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11803287
PAW double counting = 5797.90557512 -5736.41399518
entropy T*S EENTRO = 0.02709079
eigenvalues EBANDS = -564.14309783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24173422 eV
energy without entropy = -90.26882501 energy(sigma->0) = -90.25076448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1046144E-04 (-0.4835107E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0599986 magnetization
Broyden mixing:
rms(total) = 0.52535E-03 rms(broyden)= 0.52533E-03
rms(prec ) = 0.68467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
7.7884 4.1932 2.5023 2.5023 1.0756 1.0756 1.6720 1.5609 1.0663 1.0663
1.1135 1.1135 0.9536 0.9536 0.9605 0.9605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.80075683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11787592
PAW double counting = 5797.85963691 -5736.36803337
entropy T*S EENTRO = 0.02707428
eigenvalues EBANDS = -564.14868705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24174468 eV
energy without entropy = -90.26881897 energy(sigma->0) = -90.25076944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3072439E-04 (-0.1181398E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0600326 magnetization
Broyden mixing:
rms(total) = 0.18261E-03 rms(broyden)= 0.18159E-03
rms(prec ) = 0.24871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.9013 4.7923 2.7027 2.7027 2.0603 1.6880 1.0231 1.0231 1.0654 1.0654
1.1008 1.1008 0.9649 0.9649 0.9242 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.79811325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11792564
PAW double counting = 5797.93538638 -5736.44369529
entropy T*S EENTRO = 0.02707464
eigenvalues EBANDS = -564.15149898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24177541 eV
energy without entropy = -90.26885005 energy(sigma->0) = -90.25080029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1369512E-04 (-0.2903510E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0600283 magnetization
Broyden mixing:
rms(total) = 0.24405E-03 rms(broyden)= 0.24400E-03
rms(prec ) = 0.30953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.9534 5.0561 3.0506 2.5761 2.1880 1.6913 0.9820 0.9820 1.0588 1.0588
1.1756 1.1756 1.0776 1.0776 0.9561 0.9561 0.9020 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.79865060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11801502
PAW double counting = 5797.89249713 -5736.40078923
entropy T*S EENTRO = 0.02707921
eigenvalues EBANDS = -564.15108608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24178910 eV
energy without entropy = -90.26886831 energy(sigma->0) = -90.25081551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 478
total energy-change (2. order) :-0.2515216E-05 (-0.5071596E-07)
number of electron 50.0000017 magnetization
augmentation part 2.0600283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1148.43599426
-Hartree energ DENC = -3117.79925911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11803827
PAW double counting = 5797.87223665 -5736.38050778
entropy T*S EENTRO = 0.02708184
eigenvalues EBANDS = -564.15052695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24179162 eV
energy without entropy = -90.26887346 energy(sigma->0) = -90.25081890
--------------------------------------------------------------------------------------------------------
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 -79.6220 2 -79.6174 3 -79.5576 4 -79.5917 5 -93.0498
6 -93.0691 7 -93.0912 8 -93.4212 9 -39.5042 10 -39.5451
11 -39.6817 12 -39.6882 13 -39.6351 14 -39.6416 15 -40.7222
16 -39.7271 17 -39.7423 18 -41.1456
E-fermi : -5.6861 XC(G=0): -2.5681 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2612 2.00000
2 -23.6988 2.00000
3 -23.6936 2.00000
4 -23.1080 2.00000
5 -14.3425 2.00000
6 -13.0922 2.00000
7 -12.9969 2.00000
8 -11.2697 2.00000
9 -10.7261 2.00000
10 -10.0750 2.00000
11 -9.5045 2.00000
12 -9.2020 2.00000
13 -9.1637 2.00000
14 -8.9720 2.00000
15 -8.4289 2.00000
16 -8.3196 2.00000
17 -7.9911 2.00000
18 -7.4696 2.00000
19 -7.4103 2.00000
20 -7.0093 2.00000
21 -6.9195 2.00000
22 -6.4766 2.00000
23 -6.1353 2.00667
24 -5.9608 2.06538
25 -5.8288 1.92897
26 0.0241 0.00000
27 0.2525 0.00000
28 0.4688 0.00000
29 0.6442 0.00000
30 0.8004 0.00000
31 1.3152 0.00000
32 1.3692 0.00000
33 1.5222 0.00000
34 1.6133 0.00000
35 1.6659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.6993 2.00000
3 -23.6940 2.00000
4 -23.1086 2.00000
5 -14.3427 2.00000
6 -13.0926 2.00000
7 -12.9972 2.00000
8 -11.2702 2.00000
9 -10.7263 2.00000
10 -10.0745 2.00000
11 -9.5055 2.00000
12 -9.2027 2.00000
13 -9.1645 2.00000
14 -8.9720 2.00000
15 -8.4290 2.00000
16 -8.3205 2.00000
17 -7.9915 2.00000
18 -7.4704 2.00000
19 -7.4113 2.00000
20 -7.0109 2.00000
21 -6.9205 2.00000
22 -6.4769 2.00000
23 -6.1344 2.00679
24 -5.9618 2.06504
25 -5.8327 1.94189
26 0.2222 0.00000
27 0.2459 0.00000
28 0.4537 0.00000
29 0.6385 0.00000
30 0.7638 0.00000
31 1.0021 0.00000
32 1.3769 0.00000
33 1.4115 0.00000
34 1.5883 0.00000
35 1.7302 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.6994 2.00000
3 -23.6942 2.00000
4 -23.1085 2.00000
5 -14.3415 2.00000
6 -13.0965 2.00000
7 -12.9971 2.00000
8 -11.2621 2.00000
9 -10.7247 2.00000
10 -10.0818 2.00000
11 -9.5113 2.00000
12 -9.2100 2.00000
13 -9.1630 2.00000
14 -8.9729 2.00000
15 -8.4288 2.00000
16 -8.3001 2.00000
17 -8.0016 2.00000
18 -7.4570 2.00000
19 -7.4110 2.00000
20 -7.0130 2.00000
21 -6.9159 2.00000
22 -6.4845 2.00000
23 -6.1362 2.00655
24 -5.9759 2.05968
25 -5.8251 1.91641
26 0.1052 0.00000
27 0.3709 0.00000
28 0.4638 0.00000
29 0.5832 0.00000
30 0.9517 0.00000
31 1.1973 0.00000
32 1.2768 0.00000
33 1.3802 0.00000
34 1.5485 0.00000
35 1.7013 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.6994 2.00000
3 -23.6941 2.00000
4 -23.1084 2.00000
5 -14.3428 2.00000
6 -13.0925 2.00000
7 -12.9972 2.00000
8 -11.2701 2.00000
9 -10.7265 2.00000
10 -10.0754 2.00000
11 -9.5048 2.00000
12 -9.2026 2.00000
13 -9.1650 2.00000
14 -8.9723 2.00000
15 -8.4283 2.00000
16 -8.3199 2.00000
17 -7.9924 2.00000
18 -7.4705 2.00000
19 -7.4113 2.00000
20 -7.0105 2.00000
21 -6.9182 2.00000
22 -6.4776 2.00000
23 -6.1376 2.00638
24 -5.9612 2.06524
25 -5.8307 1.93551
26 0.2029 0.00000
27 0.2416 0.00000
28 0.4823 0.00000
29 0.6005 0.00000
30 0.8082 0.00000
31 0.8832 0.00000
32 1.4076 0.00000
33 1.5015 0.00000
34 1.6856 0.00000
35 1.7400 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.6994 2.00000
3 -23.6940 2.00000
4 -23.1085 2.00000
5 -14.3415 2.00000
6 -13.0967 2.00000
7 -12.9971 2.00000
8 -11.2621 2.00000
9 -10.7241 2.00000
10 -10.0811 2.00000
11 -9.5119 2.00000
12 -9.2102 2.00000
13 -9.1634 2.00000
14 -8.9725 2.00000
15 -8.4285 2.00000
16 -8.3004 2.00000
17 -8.0016 2.00000
18 -7.4570 2.00000
19 -7.4112 2.00000
20 -7.0137 2.00000
21 -6.9163 2.00000
22 -6.4838 2.00000
23 -6.1346 2.00676
24 -5.9758 2.05972
25 -5.8285 1.92791
26 0.2787 0.00000
27 0.3793 0.00000
28 0.5170 0.00000
29 0.6492 0.00000
30 0.8389 0.00000
31 0.9227 0.00000
32 1.2764 0.00000
33 1.4414 0.00000
34 1.4507 0.00000
35 1.5610 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2614 2.00000
2 -23.6994 2.00000
3 -23.6942 2.00000
4 -23.1084 2.00000
5 -14.3415 2.00000
6 -13.0965 2.00000
7 -12.9970 2.00000
8 -11.2621 2.00000
9 -10.7244 2.00000
10 -10.0819 2.00000
11 -9.5112 2.00000
12 -9.2100 2.00000
13 -9.1640 2.00000
14 -8.9729 2.00000
15 -8.4277 2.00000
16 -8.2998 2.00000
17 -8.0024 2.00000
18 -7.4570 2.00000
19 -7.4111 2.00000
20 -7.0131 2.00000
21 -6.9141 2.00000
22 -6.4844 2.00000
23 -6.1377 2.00637
24 -5.9754 2.05991
25 -5.8263 1.92049
26 0.2252 0.00000
27 0.3614 0.00000
28 0.5297 0.00000
29 0.5933 0.00000
30 0.9484 0.00000
31 0.9741 0.00000
32 1.2056 0.00000
33 1.3758 0.00000
34 1.5438 0.00000
35 1.6596 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2615 2.00000
2 -23.6993 2.00000
3 -23.6941 2.00000
4 -23.1085 2.00000
5 -14.3428 2.00000
6 -13.0926 2.00000
7 -12.9972 2.00000
8 -11.2702 2.00000
9 -10.7261 2.00000
10 -10.0745 2.00000
11 -9.5054 2.00000
12 -9.2028 2.00000
13 -9.1654 2.00000
14 -8.9719 2.00000
15 -8.4279 2.00000
16 -8.3203 2.00000
17 -7.9923 2.00000
18 -7.4704 2.00000
19 -7.4114 2.00000
20 -7.0109 2.00000
21 -6.9187 2.00000
22 -6.4770 2.00000
23 -6.1357 2.00662
24 -5.9613 2.06522
25 -5.8339 1.94562
26 0.2072 0.00000
27 0.3499 0.00000
28 0.5300 0.00000
29 0.6452 0.00000
30 0.8086 0.00000
31 0.9744 0.00000
32 1.2619 0.00000
33 1.3966 0.00000
34 1.4747 0.00000
35 1.5786 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2610 2.00000
2 -23.6990 2.00000
3 -23.6938 2.00000
4 -23.1081 2.00000
5 -14.3414 2.00000
6 -13.0964 2.00000
7 -12.9968 2.00000
8 -11.2616 2.00000
9 -10.7237 2.00000
10 -10.0808 2.00000
11 -9.5115 2.00000
12 -9.2098 2.00000
13 -9.1641 2.00000
14 -8.9721 2.00000
15 -8.4271 2.00000
16 -8.3000 2.00000
17 -8.0017 2.00000
18 -7.4563 2.00000
19 -7.4107 2.00000
20 -7.0132 2.00000
21 -6.9142 2.00000
22 -6.4834 2.00000
23 -6.1357 2.00662
24 -5.9745 2.06029
25 -5.8291 1.92993
26 0.2985 0.00000
27 0.4253 0.00000
28 0.5572 0.00000
29 0.6339 0.00000
30 0.9361 0.00000
31 1.0290 0.00000
32 1.2306 0.00000
33 1.2489 0.00000
34 1.4765 0.00000
35 1.5662 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
13.667 -16.745 -0.050 -0.024 0.006 0.062 0.030 -0.007
-16.745 20.546 0.063 0.030 -0.007 -0.080 -0.038 0.009
-0.050 0.063 -10.244 0.010 -0.038 12.654 -0.013 0.051
-0.024 0.030 0.010 -10.240 0.059 -0.013 12.647 -0.078
0.006 -0.007 -0.038 0.059 -10.327 0.051 -0.078 12.765
0.062 -0.080 12.654 -0.013 0.051 -15.549 0.017 -0.068
0.030 -0.038 -0.013 12.647 -0.078 0.017 -15.540 0.105
-0.007 0.009 0.051 -0.078 12.765 -0.068 0.105 -15.698
total augmentation occupancy for first ion, spin component: 1
2.995 0.564 0.173 0.080 -0.021 0.070 0.033 -0.008
0.564 0.139 0.163 0.077 -0.018 0.033 0.015 -0.004
0.173 0.163 2.274 -0.026 0.075 0.288 -0.014 0.052
0.080 0.077 -0.026 2.282 -0.114 -0.014 0.284 -0.080
-0.021 -0.018 0.075 -0.114 2.432 0.053 -0.081 0.401
0.070 0.033 0.288 -0.014 0.053 0.041 -0.004 0.015
0.033 0.015 -0.014 0.284 -0.081 -0.004 0.041 -0.022
-0.008 -0.004 0.052 -0.080 0.401 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 13.67144 1300.34913 -165.58672 -66.37563 -57.60215 -735.39907
Hartree 748.83942 1728.42606 640.54080 -51.38637 -42.21190 -483.28202
E(xc) -204.67359 -203.94858 -204.94793 -0.15257 -0.18230 -0.63446
Local -1341.75261 -3586.16993 -1063.82458 117.20501 97.55203 1196.78384
n-local 13.02114 13.56368 16.29325 1.25032 1.14146 -0.34224
augment 7.78927 7.02988 7.72916 -0.14503 -0.13570 0.77174
Kinetic 751.80554 734.85141 757.82594 -2.70177 0.29378 23.40785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7663241 1.6347105 -4.4370335 -2.3060377 -1.1447712 1.3056429
in kB -6.0343191 2.6190960 -7.1089145 -3.6946813 -1.8341264 2.0918715
external PRESSURE = -3.5080459 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
-----------------------------------------------------------------------------------------------
-.400E+02 0.204E+03 0.716E+02 0.423E+02 -.224E+03 -.813E+02 -.213E+01 0.205E+02 0.979E+01 0.252E-03 0.180E-03 0.765E-04
-.103E+03 -.354E+02 0.168E+03 0.999E+02 0.357E+02 -.186E+03 0.340E+01 -.444E+00 0.173E+02 0.531E-03 0.113E-03 -.599E-03
0.633E+02 0.719E+02 -.190E+03 -.561E+02 -.782E+02 0.208E+03 -.726E+01 0.613E+01 -.175E+02 0.207E-03 -.244E-03 0.424E-03
0.869E+02 -.144E+03 -.123E+02 -.949E+02 0.152E+03 0.608E+01 0.848E+01 -.811E+01 0.595E+01 0.638E-03 -.189E-03 0.112E-03
0.121E+03 0.141E+03 -.105E+02 -.123E+03 -.143E+03 0.110E+02 0.231E+01 0.231E+01 -.333E+00 -.278E-03 0.383E-03 0.593E-03
-.176E+03 0.732E+02 0.396E+02 0.179E+03 -.729E+02 -.400E+02 -.301E+01 -.431E+00 0.339E+00 0.393E-03 0.617E-03 -.324E-03
0.113E+03 -.825E+02 -.145E+03 -.114E+03 0.831E+02 0.147E+03 0.153E+01 -.754E+00 -.243E+01 -.215E-03 -.108E-02 0.832E-03
-.727E+02 -.159E+03 0.591E+02 0.799E+02 0.160E+03 -.610E+02 -.719E+01 -.658E+00 0.234E+01 0.111E-02 -.160E-03 -.793E-03
0.109E+02 0.422E+02 -.294E+02 -.109E+02 -.448E+02 0.312E+02 0.278E-01 0.253E+01 -.197E+01 -.762E-05 0.199E-04 0.156E-04
0.461E+02 0.148E+02 0.268E+02 -.484E+02 -.147E+02 -.286E+02 0.242E+01 -.981E-01 0.193E+01 -.383E-04 0.234E-05 0.265E-04
-.326E+02 0.221E+02 0.401E+02 0.341E+02 -.234E+02 -.428E+02 -.136E+01 0.119E+01 0.267E+01 0.623E-04 0.199E-04 -.521E-04
-.468E+02 0.514E+01 -.286E+02 0.487E+02 -.495E+01 0.310E+02 -.202E+01 -.360E+00 -.234E+01 0.548E-04 0.320E-04 -.930E-05
0.514E+02 -.132E+02 -.123E+02 -.544E+02 0.137E+02 0.121E+02 0.312E+01 -.420E+00 0.650E-01 -.778E-04 -.656E-04 0.628E-04
-.501E+01 -.220E+02 -.495E+02 0.623E+01 0.231E+02 0.522E+02 -.114E+01 -.113E+01 -.276E+01 0.272E-04 -.477E-04 0.716E-04
0.356E+01 -.401E+02 0.278E+02 -.183E+01 0.435E+02 -.311E+02 -.224E+01 -.278E+01 0.321E+01 0.757E-04 0.107E-03 -.643E-04
-.868E+01 -.297E+02 0.454E+02 0.848E+01 0.309E+02 -.480E+02 -.271E+00 -.122E+01 0.285E+01 0.101E-03 0.194E-05 -.265E-04
-.402E+02 -.327E+02 -.187E+02 0.422E+02 0.341E+02 0.204E+02 -.212E+01 -.148E+01 -.175E+01 0.790E-04 0.109E-04 -.658E-04
0.336E+02 -.321E+02 0.312E+01 -.365E+02 0.306E+02 -.280E+00 0.281E+01 0.250E+01 -.326E+01 0.307E-04 0.281E-03 -.158E-03
-----------------------------------------------------------------------------------------------
0.467E+01 -.172E+02 -.141E+02 -.213E-13 0.675E-13 -.305E-13 -.466E+01 0.172E+02 0.141E+02 0.295E-02 -.148E-04 0.123E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69108 2.19703 4.83371 0.154585 0.163402 0.080411
5.38982 4.68127 4.05960 0.325595 -0.151274 -0.055987
3.30944 3.58330 6.73610 -0.076036 -0.226783 0.060981
3.65535 5.91714 5.54456 0.462408 -0.202002 -0.251388
3.31230 2.27295 5.73566 -0.130249 -0.089595 0.159583
5.94313 3.19332 4.43120 -0.046353 -0.169253 -0.013248
2.94894 5.18035 6.83088 0.136130 -0.126996 -0.163959
4.97866 6.20065 4.51342 -0.047707 -0.514821 0.527404
3.29188 1.08962 6.63265 -0.045094 -0.073716 -0.106694
2.13827 2.32603 4.80179 0.153421 -0.001135 0.129702
6.57670 2.63539 3.21213 0.053789 -0.089032 0.019339
6.90951 3.35180 5.56020 -0.032862 -0.162902 0.015107
1.47019 5.38485 6.78441 0.098592 0.014889 -0.128968
3.48740 5.71119 8.11153 0.078257 -0.004523 -0.039385
3.68449 7.84225 4.25103 -0.506052 0.674839 -0.046495
5.03833 6.82658 3.15118 -0.465701 0.020755 0.254783
5.99431 6.90339 5.35864 -0.085409 -0.086899 -0.016456
3.28106 7.42809 4.76190 -0.027315 1.025045 -0.424730
-----------------------------------------------------------------------------------
total drift: 0.013197 -0.007635 -0.024505
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2417916161 eV
energy without entropy= -90.2688734597 energy(sigma->0) = -90.25081890
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.208
2 1.237 2.983 0.005 4.225
3 1.236 2.975 0.005 4.216
4 1.235 2.971 0.004 4.211
5 0.672 0.951 0.300 1.924
6 0.673 0.962 0.309 1.944
7 0.671 0.956 0.309 1.936
8 0.666 0.919 0.291 1.876
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 0.152
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.150 0.002 0.000 0.152
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.306
User time (sec): 161.346
System time (sec): 0.960
Elapsed time (sec): 162.493
Maximum memory used (kb): 888364.
Average memory used (kb): N/A
Minor page faults: 179750
Major page faults: 0
Voluntary context switches: 3643