iterations/neb0_image06_iter38_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:14:23
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 0.226 0.482- 6 1.63 5 1.64
2 0.539 0.470 0.402- 8 1.64 6 1.64
3 0.333 0.363 0.665- 5 1.62 7 1.63
4 0.365 0.597 0.556- 7 1.66 8 1.72
5 0.332 0.231 0.571- 9 1.47 10 1.48 3 1.62 1 1.64
6 0.595 0.320 0.440- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.293 0.520 0.684- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.496 0.621 0.447- 17 1.49 16 1.53 2 1.64 4 1.72
9 0.329 0.113 0.659- 5 1.47
10 0.216 0.235 0.480- 5 1.48
11 0.663 0.251 0.328- 6 1.48
12 0.691 0.333 0.552- 6 1.48
13 0.144 0.527 0.695- 7 1.49
14 0.342 0.564 0.817- 7 1.48
15 0.357 0.790 0.423-
16 0.515 0.683 0.308- 8 1.53
17 0.595 0.685 0.538- 8 1.49
18 0.334 0.744 0.482-
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)
0.469484130 0.225667530 0.482099180
0.538959290 0.469569130 0.401930140
0.333164120 0.363484490 0.665019540
0.365078730 0.597024480 0.556046200
0.332240240 0.231404990 0.571370160
0.595262620 0.320092870 0.440238730
0.292592850 0.519733410 0.684428710
0.495985990 0.621296160 0.447006680
0.329347570 0.113307040 0.659088520
0.216060040 0.235202830 0.480036030
0.662616200 0.251026150 0.328090760
0.691313080 0.332594370 0.552076910
0.143917710 0.527398120 0.695044120
0.342084380 0.563522180 0.817022470
0.357102630 0.789666660 0.423107600
0.515490190 0.682702420 0.308456620
0.595469060 0.684897620 0.538187580
0.333917290 0.743927490 0.481808010
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)
0.46948413 0.22566753 0.48209918
0.53895929 0.46956913 0.40193014
0.33316412 0.36348449 0.66501954
0.36507873 0.59702448 0.55604620
0.33224024 0.23140499 0.57137016
0.59526262 0.32009287 0.44023873
0.29259285 0.51973341 0.68442871
0.49598599 0.62129616 0.44700668
0.32934757 0.11330704 0.65908852
0.21606004 0.23520283 0.48003603
0.66261620 0.25102615 0.32809076
0.69131308 0.33259437 0.55207691
0.14391771 0.52739812 0.69504412
0.34208438 0.56352218 0.81702247
0.35710263 0.78966666 0.42310760
0.51549019 0.68270242 0.30845662
0.59546906 0.68489762 0.53818758
0.33391729 0.74392749 0.48180801
position of ions in cartesian coordinates (Angst):
4.69484130 2.25667530 4.82099180
5.38959290 4.69569130 4.01930140
3.33164120 3.63484490 6.65019540
3.65078730 5.97024480 5.56046200
3.32240240 2.31404990 5.71370160
5.95262620 3.20092870 4.40238730
2.92592850 5.19733410 6.84428710
4.95985990 6.21296160 4.47006680
3.29347570 1.13307040 6.59088520
2.16060040 2.35202830 4.80036030
6.62616200 2.51026150 3.28090760
6.91313080 3.32594370 5.52076910
1.43917710 5.27398120 6.95044120
3.42084380 5.63522180 8.17022470
3.57102630 7.89666660 4.23107600
5.15490190 6.82702420 3.08456620
5.95469060 6.84897620 5.38187580
3.33917290 7.43927490 4.81808010
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4074 (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) : 0.3758893E+03 (-0.1432110E+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 = 1159.12205683
-Hartree energ DENC = -2947.79697575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68015053
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00336510
eigenvalues EBANDS = -268.83738308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.88930142 eV
energy without entropy = 375.89266652 energy(sigma->0) = 375.89042312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3713272E+03 (-0.3582298E+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 = 1159.12205683
-Hartree energ DENC = -2947.79697575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68015053
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00679951
eigenvalues EBANDS = -640.17478399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56206512 eV
energy without entropy = 4.55526561 energy(sigma->0) = 4.55979862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001041E+03 (-0.9976858E+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 = 1159.12205683
-Hartree energ DENC = -2947.79697575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68015053
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01496824
eigenvalues EBANDS = -740.28701353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54199569 eV
energy without entropy = -95.55696393 energy(sigma->0) = -95.54698510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4377548E+01 (-0.4365741E+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 = 1159.12205683
-Hartree energ DENC = -2947.79697575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68015053
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01572852
eigenvalues EBANDS = -744.66532195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.91954384 eV
energy without entropy = -99.93527235 energy(sigma->0) = -99.92478668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8590047E-01 (-0.8587466E-01)
number of electron 49.9999967 magnetization
augmentation part 2.7089293 magnetization
Broyden mixing:
rms(total) = 0.22745E+01 rms(broyden)= 0.22736E+01
rms(prec ) = 0.27793E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -2947.79697575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.68015053
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548426
eigenvalues EBANDS = -744.75097817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00544431 eV
energy without entropy = -100.02092857 energy(sigma->0) = -100.01060573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8718007E+01 (-0.3067654E+01)
number of electron 49.9999971 magnetization
augmentation part 2.1425803 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11813E+01
rms(prec ) = 0.13154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
1.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3050.76909455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.41042364
PAW double counting = 3155.28073481 -3093.67327760
entropy T*S EENTRO = 0.01878486
eigenvalues EBANDS = -638.31221664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28743746 eV
energy without entropy = -91.30622233 energy(sigma->0) = -91.29369908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8749976E+00 (-0.1712201E+00)
number of electron 49.9999972 magnetization
augmentation part 2.0523935 magnetization
Broyden mixing:
rms(total) = 0.48017E+00 rms(broyden)= 0.48009E+00
rms(prec ) = 0.58572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1139 1.4376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3078.23903656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.56453673
PAW double counting = 4863.51920249 -4802.04546196
entropy T*S EENTRO = 0.02327499
eigenvalues EBANDS = -611.99216354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41243983 eV
energy without entropy = -90.43571482 energy(sigma->0) = -90.42019816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3849152E+00 (-0.5473022E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0711379 magnetization
Broyden mixing:
rms(total) = 0.16634E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.22804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
2.1617 1.1131 1.1131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3094.44459460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83298090
PAW double counting = 5619.70520319 -5558.23910078
entropy T*S EENTRO = 0.02299265
eigenvalues EBANDS = -596.66221398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02752460 eV
energy without entropy = -90.05051725 energy(sigma->0) = -90.03518882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9010689E-01 (-0.1285004E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0737308 magnetization
Broyden mixing:
rms(total) = 0.44662E-01 rms(broyden)= 0.44642E-01
rms(prec ) = 0.89471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.3802 1.0945 1.0945 1.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3110.65434854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81132053
PAW double counting = 5909.50257915 -5848.08880898
entropy T*S EENTRO = 0.02194249
eigenvalues EBANDS = -581.28731038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93741771 eV
energy without entropy = -89.95936020 energy(sigma->0) = -89.94473187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1019627E-01 (-0.3656536E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0654710 magnetization
Broyden mixing:
rms(total) = 0.30511E-01 rms(broyden)= 0.30499E-01
rms(prec ) = 0.57854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
2.4001 2.4001 0.9742 1.1869 1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3119.26577295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15524953
PAW double counting = 5933.64828809 -5872.24796411
entropy T*S EENTRO = 0.02240468
eigenvalues EBANDS = -572.99663469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.92722144 eV
energy without entropy = -89.94962611 energy(sigma->0) = -89.93468966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.5696692E-02 (-0.2153015E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0758023 magnetization
Broyden mixing:
rms(total) = 0.27264E-01 rms(broyden)= 0.27246E-01
rms(prec ) = 0.42436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4949
2.4157 2.4157 1.1450 1.1450 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3121.95823627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10473451
PAW double counting = 5843.82206797 -5782.37388811
entropy T*S EENTRO = 0.02443888
eigenvalues EBANDS = -570.30924312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93291813 eV
energy without entropy = -89.95735701 energy(sigma->0) = -89.94106442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4795520E-03 (-0.5335762E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0709707 magnetization
Broyden mixing:
rms(total) = 0.17617E-01 rms(broyden)= 0.17614E-01
rms(prec ) = 0.30274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
2.6308 2.6308 1.1715 1.1715 0.9457 0.9563 0.9563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3123.94851437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19596364
PAW double counting = 5872.07517680 -5810.63758112
entropy T*S EENTRO = 0.02416946
eigenvalues EBANDS = -568.39886100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93243858 eV
energy without entropy = -89.95660803 energy(sigma->0) = -89.94049506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 662
total energy-change (2. order) :-0.3306638E-02 (-0.6421491E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0696262 magnetization
Broyden mixing:
rms(total) = 0.11716E-01 rms(broyden)= 0.11702E-01
rms(prec ) = 0.19614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5931
3.1846 2.2348 2.2348 1.1419 1.1419 0.9368 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3125.39491674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.20336704
PAW double counting = 5857.26788451 -5795.81609102
entropy T*S EENTRO = 0.02359247
eigenvalues EBANDS = -566.97678950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93574522 eV
energy without entropy = -89.95933769 energy(sigma->0) = -89.94360937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3055390E-02 (-0.1465441E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0686852 magnetization
Broyden mixing:
rms(total) = 0.10013E-01 rms(broyden)= 0.10013E-01
rms(prec ) = 0.14336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6749
4.1848 2.6868 2.0894 1.1354 1.1354 0.9879 0.9879 0.9334 0.9334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.20927012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25788341
PAW double counting = 5876.54122248 -5815.08971231
entropy T*S EENTRO = 0.02392582
eigenvalues EBANDS = -565.22005792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93880061 eV
energy without entropy = -89.96272642 energy(sigma->0) = -89.94677588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2427867E-02 (-0.7557014E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0676236 magnetization
Broyden mixing:
rms(total) = 0.46855E-02 rms(broyden)= 0.46817E-02
rms(prec ) = 0.72842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7458
5.0803 2.6471 2.1097 1.4414 1.0202 1.0202 1.0998 1.0998 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.76067174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25589032
PAW double counting = 5871.51360981 -5810.06464933
entropy T*S EENTRO = 0.02445993
eigenvalues EBANDS = -564.66707548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94122847 eV
energy without entropy = -89.96568840 energy(sigma->0) = -89.94938178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2566406E-02 (-0.7607776E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0684519 magnetization
Broyden mixing:
rms(total) = 0.32852E-02 rms(broyden)= 0.32809E-02
rms(prec ) = 0.46829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
5.9298 2.7021 2.3937 1.6252 1.0084 1.0084 0.9212 1.0477 1.0477 1.0510
1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.93149999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25239608
PAW double counting = 5871.31426901 -5809.86677513
entropy T*S EENTRO = 0.02487349
eigenvalues EBANDS = -564.49426636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94379488 eV
energy without entropy = -89.96866837 energy(sigma->0) = -89.95208604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8583464E-03 (-0.6337281E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0682537 magnetization
Broyden mixing:
rms(total) = 0.28740E-02 rms(broyden)= 0.28738E-02
rms(prec ) = 0.37711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
6.3882 2.8579 2.3211 1.9898 1.0399 1.0399 1.1259 1.1259 1.1523 1.1523
0.9195 0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.99032782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.25239388
PAW double counting = 5871.58704525 -5810.14073755
entropy T*S EENTRO = 0.02483313
eigenvalues EBANDS = -564.43506813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94465322 eV
energy without entropy = -89.96948636 energy(sigma->0) = -89.95293094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.6789307E-03 (-0.1193194E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0685403 magnetization
Broyden mixing:
rms(total) = 0.11775E-02 rms(broyden)= 0.11765E-02
rms(prec ) = 0.16306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8539
6.8837 3.1903 2.6008 1.9410 1.0475 1.0475 1.2420 0.9369 0.9931 1.0537
1.0537 1.0555 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.88107077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24484789
PAW double counting = 5869.61468181 -5808.16750752
entropy T*S EENTRO = 0.02475776
eigenvalues EBANDS = -564.53824936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94533216 eV
energy without entropy = -89.97008992 energy(sigma->0) = -89.95358474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1841469E-03 (-0.1305865E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0684983 magnetization
Broyden mixing:
rms(total) = 0.74350E-03 rms(broyden)= 0.74326E-03
rms(prec ) = 0.10047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
7.4804 3.8206 2.6129 2.2145 1.6839 1.0358 1.0358 1.2155 1.2155 1.1123
1.1123 0.9465 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.89962398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24568060
PAW double counting = 5870.40199961 -5808.95482470
entropy T*S EENTRO = 0.02480728
eigenvalues EBANDS = -564.52076313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94551630 eV
energy without entropy = -89.97032358 energy(sigma->0) = -89.95378539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.1506586E-03 (-0.3413139E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0684257 magnetization
Broyden mixing:
rms(total) = 0.74461E-03 rms(broyden)= 0.74393E-03
rms(prec ) = 0.96283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8921
7.5385 4.1333 2.6199 2.2087 1.6907 1.0798 1.0798 0.9950 0.9950 1.0688
1.0688 0.9246 0.8793 1.0496 1.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.88004236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24450281
PAW double counting = 5870.57730980 -5809.12967444
entropy T*S EENTRO = 0.02488444
eigenvalues EBANDS = -564.53985524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94566696 eV
energy without entropy = -89.97055140 energy(sigma->0) = -89.95396177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1528833E-04 (-0.2950924E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0684502 magnetization
Broyden mixing:
rms(total) = 0.43305E-03 rms(broyden)= 0.43300E-03
rms(prec ) = 0.56402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
7.7472 4.1847 2.6264 2.2850 1.2253 1.2253 1.5209 1.0293 1.0293 1.2120
1.2120 1.1549 1.1549 0.9313 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.87639915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24428178
PAW double counting = 5870.60535132 -5809.15774016
entropy T*S EENTRO = 0.02487805
eigenvalues EBANDS = -564.54326211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94568225 eV
energy without entropy = -89.97056030 energy(sigma->0) = -89.95397493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.3033202E-04 (-0.7389818E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0684324 magnetization
Broyden mixing:
rms(total) = 0.24833E-03 rms(broyden)= 0.24781E-03
rms(prec ) = 0.34127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9382
7.9345 4.6965 2.8747 2.5193 1.9525 1.6337 1.1204 1.1204 1.0259 1.0259
1.1295 1.1295 1.0231 1.0231 0.9330 0.9330 0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.88059627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24449587
PAW double counting = 5870.69540096 -5809.24778464
entropy T*S EENTRO = 0.02487746
eigenvalues EBANDS = -564.53931398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94571258 eV
energy without entropy = -89.97059004 energy(sigma->0) = -89.95400507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.2144531E-04 (-0.3143154E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0684204 magnetization
Broyden mixing:
rms(total) = 0.28259E-03 rms(broyden)= 0.28253E-03
rms(prec ) = 0.35819E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9263
8.0283 4.9502 3.0110 2.6232 2.0832 1.7081 1.0626 1.0626 1.0327 1.0327
1.1512 1.1512 1.1003 1.1003 0.9350 0.9048 0.9048 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.88222443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24469815
PAW double counting = 5870.83094928 -5809.38326354
entropy T*S EENTRO = 0.02490377
eigenvalues EBANDS = -564.53800528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94573403 eV
energy without entropy = -89.97063780 energy(sigma->0) = -89.95403528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1971709E-05 (-0.7974162E-07)
number of electron 49.9999972 magnetization
augmentation part 2.0684204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1159.12205683
-Hartree energ DENC = -3127.88335893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.24477452
PAW double counting = 5870.81643975 -5809.36878916
entropy T*S EENTRO = 0.02492132
eigenvalues EBANDS = -564.53693152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94573600 eV
energy without entropy = -89.97065731 energy(sigma->0) = -89.95404310
--------------------------------------------------------------------------------------------------------
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 -79.5673 2 -79.6141 3 -79.6056 4 -79.6339 5 -92.9105
6 -92.9991 7 -93.1997 8 -93.5174 9 -39.5266 10 -39.5366
11 -39.6807 12 -39.6068 13 -39.7623 14 -39.6954 15 -40.5357
16 -39.7049 17 -39.6047 18 -41.1861
E-fermi : -5.6480 XC(G=0): -2.5667 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3052 2.00000
2 -23.7543 2.00000
3 -23.6846 2.00000
4 -23.1114 2.00000
5 -14.3787 2.00000
6 -13.1143 2.00000
7 -13.0780 2.00000
8 -11.2847 2.00000
9 -10.6744 2.00000
10 -10.0972 2.00000
11 -9.5809 2.00000
12 -9.2790 2.00000
13 -9.2066 2.00000
14 -8.9442 2.00000
15 -8.4225 2.00000
16 -8.3911 2.00000
17 -8.0031 2.00000
18 -7.4245 2.00000
19 -7.3779 2.00000
20 -7.0510 2.00000
21 -6.8351 2.00000
22 -6.3882 2.00000
23 -6.1270 2.00366
24 -5.9417 2.05806
25 -5.7938 1.93919
26 -0.1561 0.00000
27 0.1864 0.00000
28 0.4322 0.00000
29 0.6916 0.00000
30 0.7229 0.00000
31 1.1920 0.00000
32 1.4129 0.00000
33 1.5664 0.00000
34 1.6113 0.00000
35 1.7047 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3056 2.00000
2 -23.7548 2.00000
3 -23.6850 2.00000
4 -23.1119 2.00000
5 -14.3789 2.00000
6 -13.1147 2.00000
7 -13.0783 2.00000
8 -11.2852 2.00000
9 -10.6745 2.00000
10 -10.0965 2.00000
11 -9.5824 2.00000
12 -9.2794 2.00000
13 -9.2073 2.00000
14 -8.9442 2.00000
15 -8.4224 2.00000
16 -8.3924 2.00000
17 -8.0035 2.00000
18 -7.4252 2.00000
19 -7.3789 2.00000
20 -7.0526 2.00000
21 -6.8366 2.00000
22 -6.3886 2.00000
23 -6.1248 2.00383
24 -5.9431 2.05749
25 -5.7984 1.95322
26 -0.0902 0.00000
27 0.2851 0.00000
28 0.4628 0.00000
29 0.6279 0.00000
30 0.6713 0.00000
31 1.0473 0.00000
32 1.2825 0.00000
33 1.5370 0.00000
34 1.5885 0.00000
35 1.7415 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3055 2.00000
2 -23.7548 2.00000
3 -23.6853 2.00000
4 -23.1118 2.00000
5 -14.3777 2.00000
6 -13.1183 2.00000
7 -13.0784 2.00000
8 -11.2779 2.00000
9 -10.6708 2.00000
10 -10.1065 2.00000
11 -9.5874 2.00000
12 -9.2774 2.00000
13 -9.2148 2.00000
14 -8.9455 2.00000
15 -8.4188 2.00000
16 -8.3759 2.00000
17 -8.0130 2.00000
18 -7.4096 2.00000
19 -7.3787 2.00000
20 -7.0531 2.00000
21 -6.8346 2.00000
22 -6.3971 2.00000
23 -6.1248 2.00383
24 -5.9595 2.05006
25 -5.7902 1.92720
26 -0.0590 0.00000
27 0.2386 0.00000
28 0.3826 0.00000
29 0.6243 0.00000
30 0.9921 0.00000
31 1.1426 0.00000
32 1.2478 0.00000
33 1.3562 0.00000
34 1.5572 0.00000
35 1.6998 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3056 2.00000
2 -23.7548 2.00000
3 -23.6852 2.00000
4 -23.1118 2.00000
5 -14.3789 2.00000
6 -13.1146 2.00000
7 -13.0782 2.00000
8 -11.2851 2.00000
9 -10.6747 2.00000
10 -10.0975 2.00000
11 -9.5812 2.00000
12 -9.2803 2.00000
13 -9.2072 2.00000
14 -8.9446 2.00000
15 -8.4224 2.00000
16 -8.3910 2.00000
17 -8.0047 2.00000
18 -7.4253 2.00000
19 -7.3789 2.00000
20 -7.0520 2.00000
21 -6.8339 2.00000
22 -6.3891 2.00000
23 -6.1291 2.00350
24 -5.9420 2.05793
25 -5.7959 1.94577
26 -0.0847 0.00000
27 0.2348 0.00000
28 0.4379 0.00000
29 0.6244 0.00000
30 0.8040 0.00000
31 0.8998 0.00000
32 1.3898 0.00000
33 1.4755 0.00000
34 1.6813 0.00000
35 1.7823 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3056 2.00000
2 -23.7547 2.00000
3 -23.6851 2.00000
4 -23.1118 2.00000
5 -14.3777 2.00000
6 -13.1185 2.00000
7 -13.0784 2.00000
8 -11.2780 2.00000
9 -10.6702 2.00000
10 -10.1055 2.00000
11 -9.5886 2.00000
12 -9.2774 2.00000
13 -9.2149 2.00000
14 -8.9451 2.00000
15 -8.4183 2.00000
16 -8.3765 2.00000
17 -8.0129 2.00000
18 -7.4094 2.00000
19 -7.3789 2.00000
20 -7.0539 2.00000
21 -6.8354 2.00000
22 -6.3965 2.00000
23 -6.1220 2.00406
24 -5.9598 2.04995
25 -5.7942 1.94020
26 -0.0019 0.00000
27 0.3380 0.00000
28 0.4567 0.00000
29 0.6477 0.00000
30 0.8495 0.00000
31 0.9385 0.00000
32 1.2633 0.00000
33 1.3846 0.00000
34 1.4758 0.00000
35 1.6091 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3054 2.00000
2 -23.7548 2.00000
3 -23.6853 2.00000
4 -23.1118 2.00000
5 -14.3777 2.00000
6 -13.1183 2.00000
7 -13.0783 2.00000
8 -11.2779 2.00000
9 -10.6705 2.00000
10 -10.1065 2.00000
11 -9.5873 2.00000
12 -9.2784 2.00000
13 -9.2147 2.00000
14 -8.9455 2.00000
15 -8.4179 2.00000
16 -8.3755 2.00000
17 -8.0139 2.00000
18 -7.4096 2.00000
19 -7.3788 2.00000
20 -7.0532 2.00000
21 -6.8327 2.00000
22 -6.3970 2.00000
23 -6.1263 2.00371
24 -5.9590 2.05033
25 -5.7916 1.93197
26 -0.0204 0.00000
27 0.2546 0.00000
28 0.5112 0.00000
29 0.6402 0.00000
30 0.9296 0.00000
31 0.9898 0.00000
32 1.1495 0.00000
33 1.4004 0.00000
34 1.5090 0.00000
35 1.6213 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3056 2.00000
2 -23.7548 2.00000
3 -23.6851 2.00000
4 -23.1118 2.00000
5 -14.3789 2.00000
6 -13.1147 2.00000
7 -13.0783 2.00000
8 -11.2852 2.00000
9 -10.6741 2.00000
10 -10.0965 2.00000
11 -9.5823 2.00000
12 -9.2803 2.00000
13 -9.2075 2.00000
14 -8.9440 2.00000
15 -8.4217 2.00000
16 -8.3917 2.00000
17 -8.0047 2.00000
18 -7.4252 2.00000
19 -7.3790 2.00000
20 -7.0525 2.00000
21 -6.8349 2.00000
22 -6.3887 2.00000
23 -6.1262 2.00372
24 -5.9424 2.05780
25 -5.7998 1.95755
26 -0.0819 0.00000
27 0.3298 0.00000
28 0.5266 0.00000
29 0.6238 0.00000
30 0.8044 0.00000
31 0.9704 0.00000
32 1.2633 0.00000
33 1.4165 0.00000
34 1.5197 0.00000
35 1.6372 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3051 2.00000
2 -23.7544 2.00000
3 -23.6849 2.00000
4 -23.1114 2.00000
5 -14.3775 2.00000
6 -13.1181 2.00000
7 -13.0781 2.00000
8 -11.2775 2.00000
9 -10.6698 2.00000
10 -10.1052 2.00000
11 -9.5882 2.00000
12 -9.2782 2.00000
13 -9.2146 2.00000
14 -8.9446 2.00000
15 -8.4170 2.00000
16 -8.3759 2.00000
17 -8.0134 2.00000
18 -7.4088 2.00000
19 -7.3784 2.00000
20 -7.0531 2.00000
21 -6.8332 2.00000
22 -6.3961 2.00000
23 -6.1231 2.00397
24 -5.9584 2.05058
25 -5.7948 1.94239
26 -0.0167 0.00000
27 0.3881 0.00000
28 0.5468 0.00000
29 0.6446 0.00000
30 0.9086 0.00000
31 1.0378 0.00000
32 1.2386 0.00000
33 1.2529 0.00000
34 1.4566 0.00000
35 1.6265 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
13.658 -16.734 -0.048 -0.022 0.004 0.060 0.028 -0.005
-16.734 20.531 0.061 0.028 -0.005 -0.077 -0.036 0.006
-0.048 0.061 -10.226 0.012 -0.040 12.628 -0.016 0.053
-0.022 0.028 0.012 -10.226 0.060 -0.016 12.627 -0.081
0.004 -0.005 -0.040 0.060 -10.316 0.053 -0.081 12.748
0.060 -0.077 12.628 -0.016 0.053 -15.511 0.022 -0.071
0.028 -0.036 -0.016 12.627 -0.081 0.022 -15.510 0.108
-0.005 0.006 0.053 -0.081 12.748 -0.071 0.108 -15.673
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.172 0.076 -0.012 0.070 0.031 -0.005
0.582 0.144 0.155 0.072 -0.013 0.032 0.014 -0.003
0.172 0.155 2.292 -0.025 0.080 0.290 -0.017 0.054
0.076 0.072 -0.025 2.300 -0.124 -0.017 0.291 -0.083
-0.012 -0.013 0.080 -0.124 2.466 0.054 -0.083 0.411
0.070 0.032 0.290 -0.017 0.054 0.041 -0.005 0.015
0.031 0.014 -0.017 0.291 -0.083 -0.005 0.043 -0.023
-0.005 -0.003 0.054 -0.083 0.411 0.015 -0.023 0.076
------------------------ 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 20.38310 1299.59849 -160.86168 -75.90795 -43.15791 -751.25671
Hartree 756.04578 1727.79347 644.04607 -53.43123 -35.68407 -491.66250
E(xc) -204.88354 -204.08592 -205.05999 -0.18396 -0.24597 -0.63521
Local -1356.58828 -3584.27630 -1071.44069 127.07031 76.93907 1221.80044
n-local 13.55289 13.28746 15.95992 1.13949 2.08904 -1.10146
augment 7.80296 7.15590 7.77325 -0.05399 -0.23288 0.82944
Kinetic 753.29546 736.11631 757.43799 0.04994 0.22137 24.91866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8585876 3.1224623 -4.6120609 -1.3173739 -0.0713532 2.8926643
in kB -4.5799643 5.0027383 -7.3893395 -2.1106667 -0.1143206 4.6345612
external PRESSURE = -2.3221885 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.206E+03 0.710E+02 0.403E+02 -.226E+03 -.801E+02 -.171E+01 0.193E+02 0.910E+01 0.735E-03 -.458E-03 -.539E-03
-.102E+03 -.367E+02 0.171E+03 0.995E+02 0.368E+02 -.188E+03 0.290E+01 -.620E+00 0.169E+02 0.772E-03 -.694E-04 -.478E-03
0.617E+02 0.690E+02 -.184E+03 -.532E+02 -.734E+02 0.199E+03 -.857E+01 0.429E+01 -.144E+02 0.496E-03 -.205E-03 -.224E-03
0.840E+02 -.148E+03 -.177E+02 -.901E+02 0.156E+03 0.132E+02 0.609E+01 -.875E+01 0.453E+01 0.921E-03 -.194E-03 -.422E-04
0.122E+03 0.148E+03 -.122E+02 -.125E+03 -.150E+03 0.125E+02 0.248E+01 0.139E+01 -.468E+00 0.102E-02 0.172E-03 -.453E-03
-.179E+03 0.670E+02 0.457E+02 0.182E+03 -.685E+02 -.444E+02 -.281E+01 0.172E+01 -.119E+01 -.218E-03 -.443E-03 -.566E-04
0.115E+03 -.887E+02 -.143E+03 -.116E+03 0.871E+02 0.147E+03 0.186E+01 0.160E+01 -.431E+01 -.204E-03 -.907E-03 0.853E-03
-.625E+02 -.159E+03 0.657E+02 0.719E+02 0.159E+03 -.665E+02 -.906E+01 -.359E+00 0.136E+01 0.141E-02 0.392E-04 -.892E-03
0.112E+02 0.428E+02 -.295E+02 -.113E+02 -.456E+02 0.315E+02 0.577E-01 0.262E+01 -.197E+01 0.105E-03 0.941E-05 -.786E-04
0.470E+02 0.156E+02 0.271E+02 -.497E+02 -.155E+02 -.292E+02 0.252E+01 -.733E-01 0.199E+01 0.387E-04 -.261E-05 -.444E-04
-.336E+02 0.246E+02 0.374E+02 0.350E+02 -.260E+02 -.401E+02 -.148E+01 0.157E+01 0.241E+01 0.444E-05 -.219E-04 0.491E-05
-.472E+02 0.569E+01 -.285E+02 0.494E+02 -.538E+01 0.312E+02 -.208E+01 -.252E+00 -.240E+01 0.231E-04 -.114E-04 -.505E-04
0.506E+02 -.105E+02 -.160E+02 -.537E+02 0.109E+02 0.158E+02 0.312E+01 -.891E-01 -.344E+00 -.115E-03 -.474E-04 0.414E-04
-.378E+01 -.197E+02 -.502E+02 0.511E+01 0.209E+02 0.530E+02 -.102E+01 -.897E+00 -.292E+01 0.731E-04 -.291E-04 0.924E-04
0.845E+01 -.388E+02 0.294E+02 -.757E+01 0.422E+02 -.329E+02 -.114E+01 -.290E+01 0.349E+01 0.133E-03 0.114E-03 -.911E-04
-.112E+02 -.294E+02 0.440E+02 0.110E+02 0.305E+02 -.461E+02 -.566E+00 -.108E+01 0.269E+01 0.144E-03 0.753E-05 -.308E-04
-.408E+02 -.323E+02 -.204E+02 0.429E+02 0.337E+02 0.222E+02 -.209E+01 -.132E+01 -.193E+01 0.130E-03 0.107E-05 -.905E-04
0.285E+02 -.345E+02 0.134E+01 -.304E+02 0.331E+02 0.170E+01 0.177E+01 0.258E+01 -.365E+01 0.664E-04 0.342E-03 -.208E-03
-----------------------------------------------------------------------------------------------
0.972E+01 -.187E+02 -.886E+01 0.320E-13 -.711E-14 -.173E-13 -.973E+01 0.187E+02 0.884E+01 0.554E-02 -.170E-02 -.229E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69484 2.25668 4.82099 -0.131901 -0.370363 0.018557
5.38959 4.69569 4.01930 0.369921 -0.528141 -0.100279
3.33164 3.63484 6.65020 -0.040534 -0.133716 0.620188
3.65079 5.97024 5.56046 -0.021549 -0.457889 0.078130
3.32240 2.31405 5.71370 -0.055145 -0.403169 -0.183635
5.95263 3.20093 4.40239 0.073489 0.157231 0.017723
2.92593 5.19733 6.84429 0.406710 -0.044898 -0.372455
4.95986 6.21296 4.47007 0.351448 -0.422440 0.629064
3.29348 1.13307 6.59089 -0.006403 -0.244139 0.112525
2.16060 2.35203 4.80036 -0.162555 -0.007593 -0.144518
6.62616 2.51026 3.28091 -0.017181 0.167824 -0.269582
6.91313 3.32594 5.52077 0.111274 0.064423 0.235287
1.43918 5.27398 6.95044 0.019276 0.281502 -0.505906
3.42084 5.63522 8.17022 0.315138 0.226112 -0.063319
3.57103 7.89667 4.23108 -0.256361 0.460123 0.015653
5.15490 6.82702 3.08457 -0.799984 0.049133 0.614469
5.95469 6.84898 5.38188 0.020045 0.074587 -0.097861
3.33917 7.43927 4.81808 -0.175688 1.131412 -0.604041
-----------------------------------------------------------------------------------
total drift: -0.004961 0.000968 -0.018455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9457359985 eV
energy without entropy= -89.9706573146 energy(sigma->0) = -89.95404310
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.982 0.005 4.225
2 1.236 2.978 0.005 4.219
3 1.235 2.998 0.005 4.238
4 1.235 2.957 0.004 4.197
5 0.675 0.980 0.323 1.978
6 0.673 0.971 0.315 1.960
7 0.670 0.953 0.305 1.927
8 0.664 0.901 0.282 1.846
9 0.155 0.001 0.000 0.155
10 0.154 0.001 0.000 0.155
11 0.153 0.001 0.000 0.154
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.154
15 0.159 0.001 0.000 0.160
16 0.146 0.001 0.000 0.147
17 0.152 0.001 0.000 0.152
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.73 1.24 26.12
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.307
User time (sec): 162.411
System time (sec): 0.896
Elapsed time (sec): 163.441
Maximum memory used (kb): 887684.
Average memory used (kb): N/A
Minor page faults: 170553
Major page faults: 0
Voluntary context switches: 4326