iterations/neb0_image05_iter142_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 2024.09.30 03:06:28
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 0.472 0.231 0.484- 5 1.64 6 1.64
2 0.536 0.488 0.457- 6 1.65 8 1.67
3 0.312 0.362 0.657- 7 1.63 5 1.65
4 0.283 0.586 0.521- 18 0.97 7 1.68
5 0.332 0.225 0.568- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.596 0.334 0.454- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.272 0.519 0.674- 13 1.51 14 1.51 3 1.63 4 1.68
8 0.528 0.653 0.432- 16 1.49 17 1.51 15 1.55 2 1.67
9 0.332 0.109 0.662- 5 1.49
10 0.220 0.213 0.470- 5 1.49
11 0.651 0.295 0.321- 6 1.49
12 0.700 0.324 0.559- 6 1.49
13 0.128 0.531 0.718- 7 1.51
14 0.370 0.586 0.767- 7 1.51
15 0.435 0.768 0.478- 8 1.55
16 0.518 0.663 0.284- 8 1.49
17 0.650 0.703 0.506- 8 1.51
18 0.278 0.683 0.519- 4 0.97
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)
0.472077790 0.230554620 0.483817500
0.535752060 0.487949650 0.456677020
0.311896140 0.361986960 0.657471350
0.282935780 0.585831610 0.520745520
0.331935080 0.224902070 0.567887300
0.595540790 0.334424630 0.453753390
0.271525590 0.518722710 0.673988070
0.527746060 0.653114690 0.432221300
0.332131540 0.109222690 0.662116460
0.220025420 0.212861440 0.470229560
0.650552910 0.294818600 0.321164530
0.699904090 0.323983060 0.559090490
0.127828160 0.530970100 0.718087800
0.369841730 0.585913500 0.766925950
0.435376470 0.768384410 0.478062470
0.517718150 0.663355870 0.283878640
0.649740030 0.702523870 0.506162940
0.277558240 0.682997450 0.518777770
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)
0.47207779 0.23055462 0.48381750
0.53575206 0.48794965 0.45667702
0.31189614 0.36198696 0.65747135
0.28293578 0.58583161 0.52074552
0.33193508 0.22490207 0.56788730
0.59554079 0.33442463 0.45375339
0.27152559 0.51872271 0.67398807
0.52774606 0.65311469 0.43222130
0.33213154 0.10922269 0.66211646
0.22002542 0.21286144 0.47022956
0.65055291 0.29481860 0.32116453
0.69990409 0.32398306 0.55909049
0.12782816 0.53097010 0.71808780
0.36984173 0.58591350 0.76692595
0.43537647 0.76838441 0.47806247
0.51771815 0.66335587 0.28387864
0.64974003 0.70252387 0.50616294
0.27755824 0.68299745 0.51877777
position of ions in cartesian coordinates (Angst):
4.72077790 2.30554620 4.83817500
5.35752060 4.87949650 4.56677020
3.11896140 3.61986960 6.57471350
2.82935780 5.85831610 5.20745520
3.31935080 2.24902070 5.67887300
5.95540790 3.34424630 4.53753390
2.71525590 5.18722710 6.73988070
5.27746060 6.53114690 4.32221300
3.32131540 1.09222690 6.62116460
2.20025420 2.12861440 4.70229560
6.50552910 2.94818600 3.21164530
6.99904090 3.23983060 5.59090490
1.27828160 5.30970100 7.18087800
3.69841730 5.85913500 7.66925950
4.35376470 7.68384410 4.78062470
5.17718150 6.63355870 2.83878640
6.49740030 7.02523870 5.06162940
2.77558240 6.82997450 5.18777770
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4059 (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 : 640
total energy-change (2. order) : 0.3662527E+03 (-0.1433265E+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 = 1073.55413956
-Hartree energ DENC = -2869.34350313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10334031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01939293
eigenvalues EBANDS = -270.76666659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.25273521 eV
energy without entropy = 366.27212814 energy(sigma->0) = 366.25919952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3634604E+03 (-0.3502526E+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 = 1073.55413956
-Hartree energ DENC = -2869.34350313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10334031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00762465
eigenvalues EBANDS = -634.25405432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.79236506 eV
energy without entropy = 2.78474042 energy(sigma->0) = 2.78982351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9733900E+02 (-0.9696715E+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 = 1073.55413956
-Hartree energ DENC = -2869.34350313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10334031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01495784
eigenvalues EBANDS = -731.60039221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.54663964 eV
energy without entropy = -94.56159747 energy(sigma->0) = -94.55162558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4734146E+01 (-0.4721196E+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 = 1073.55413956
-Hartree energ DENC = -2869.34350313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10334031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01289910
eigenvalues EBANDS = -736.33247973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.28078590 eV
energy without entropy = -99.29368500 energy(sigma->0) = -99.28508560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9931330E-01 (-0.9927532E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6720789 magnetization
Broyden mixing:
rms(total) = 0.21991E+01 rms(broyden)= 0.21980E+01
rms(prec ) = 0.27084E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -2869.34350313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10334031
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01277775
eigenvalues EBANDS = -736.43167168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.38009919 eV
energy without entropy = -99.39287695 energy(sigma->0) = -99.38435844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8495745E+01 (-0.3011828E+01)
number of electron 49.9999995 magnetization
augmentation part 2.1143457 magnetization
Broyden mixing:
rms(total) = 0.11434E+01 rms(broyden)= 0.11430E+01
rms(prec ) = 0.12789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1710
1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -2970.93199323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71582037
PAW double counting = 3067.41636028 -3005.78594042
entropy T*S EENTRO = 0.02857121
eigenvalues EBANDS = -631.51646330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88435433 eV
energy without entropy = -90.91292554 energy(sigma->0) = -90.89387807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7976984E+00 (-0.1842399E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0235464 magnetization
Broyden mixing:
rms(total) = 0.47743E+00 rms(broyden)= 0.47733E+00
rms(prec ) = 0.58611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
1.1529 1.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -2997.04038109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75684425
PAW double counting = 4630.72878701 -4569.20453474
entropy T*S EENTRO = 0.02762690
eigenvalues EBANDS = -606.54428906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08665598 eV
energy without entropy = -90.11428288 energy(sigma->0) = -90.09586494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3723821E+00 (-0.5399226E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0483824 magnetization
Broyden mixing:
rms(total) = 0.17965E+00 rms(broyden)= 0.17960E+00
rms(prec ) = 0.24780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
2.1065 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3011.31195980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90608643
PAW double counting = 5270.72497519 -5209.19204864
entropy T*S EENTRO = 0.02703579
eigenvalues EBANDS = -593.05765358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.71427385 eV
energy without entropy = -89.74130964 energy(sigma->0) = -89.72328578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9394497E-01 (-0.1410096E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0517683 magnetization
Broyden mixing:
rms(total) = 0.57225E-01 rms(broyden)= 0.57134E-01
rms(prec ) = 0.10645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.2698 1.1145 1.1145 0.8188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3026.13505304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83336948
PAW double counting = 5571.31908444 -5509.83564587
entropy T*S EENTRO = 0.02601461
eigenvalues EBANDS = -579.01738927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62032889 eV
energy without entropy = -89.64634350 energy(sigma->0) = -89.62900042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1346281E-01 (-0.3925435E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0451151 magnetization
Broyden mixing:
rms(total) = 0.35022E-01 rms(broyden)= 0.35011E-01
rms(prec ) = 0.70042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
2.2457 1.5653 1.0026 1.0026 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3032.59431002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13700924
PAW double counting = 5618.49009261 -5557.02359212
entropy T*S EENTRO = 0.02524130
eigenvalues EBANDS = -572.83059785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60686608 eV
energy without entropy = -89.63210738 energy(sigma->0) = -89.61527984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1189921E-03 (-0.1027563E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0426124 magnetization
Broyden mixing:
rms(total) = 0.21019E-01 rms(broyden)= 0.21001E-01
rms(prec ) = 0.47944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.3510 2.3510 1.0530 1.0530 0.8177 0.8177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3036.60117775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24165174
PAW double counting = 5592.44134717 -5530.95936294
entropy T*S EENTRO = 0.02530028
eigenvalues EBANDS = -568.94403432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60698507 eV
energy without entropy = -89.63228535 energy(sigma->0) = -89.61541850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2386152E-02 (-0.3906240E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0440041 magnetization
Broyden mixing:
rms(total) = 0.10756E-01 rms(broyden)= 0.10736E-01
rms(prec ) = 0.28036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.5890 2.5890 1.1261 1.1261 0.9680 0.8057 0.8057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3040.08485737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31408253
PAW double counting = 5561.20233736 -5499.69785594
entropy T*S EENTRO = 0.02536022
eigenvalues EBANDS = -565.55772877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60937122 eV
energy without entropy = -89.63473144 energy(sigma->0) = -89.61782463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3052048E-02 (-0.1545211E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0447287 magnetization
Broyden mixing:
rms(total) = 0.96935E-02 rms(broyden)= 0.96898E-02
rms(prec ) = 0.19761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5935
3.2904 2.3209 2.3209 1.1191 1.1191 0.9827 0.7977 0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3041.92422035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34139090
PAW double counting = 5548.62529124 -5487.11047705
entropy T*S EENTRO = 0.02527327
eigenvalues EBANDS = -563.75897203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61242327 eV
energy without entropy = -89.63769654 energy(sigma->0) = -89.62084769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.5256981E-02 (-0.3295401E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0423638 magnetization
Broyden mixing:
rms(total) = 0.88037E-02 rms(broyden)= 0.87924E-02
rms(prec ) = 0.13502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5772
4.0265 2.5201 2.2359 1.0825 1.0825 0.8132 0.8132 0.8957 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.39438695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39381363
PAW double counting = 5556.93663783 -5495.42237737
entropy T*S EENTRO = 0.02529139
eigenvalues EBANDS = -561.34594954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61768025 eV
energy without entropy = -89.64297164 energy(sigma->0) = -89.62611071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7169983E-03 (-0.4090020E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0430823 magnetization
Broyden mixing:
rms(total) = 0.58059E-02 rms(broyden)= 0.58040E-02
rms(prec ) = 0.89973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
4.1269 2.4353 2.4353 0.9962 0.9962 1.1147 1.1147 0.9295 0.7773 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.32373823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37830298
PAW double counting = 5550.65726369 -5489.13989577
entropy T*S EENTRO = 0.02524056
eigenvalues EBANDS = -561.40486123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.61839725 eV
energy without entropy = -89.64363780 energy(sigma->0) = -89.62681077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 695
total energy-change (2. order) :-0.2227690E-02 (-0.1379241E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0441323 magnetization
Broyden mixing:
rms(total) = 0.46234E-02 rms(broyden)= 0.46174E-02
rms(prec ) = 0.68363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
5.3005 2.6249 2.2638 1.2842 1.0074 1.0074 1.0921 1.0921 0.9010 0.7738
0.7738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.50675286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37491921
PAW double counting = 5550.02257857 -5488.50540757
entropy T*S EENTRO = 0.02524752
eigenvalues EBANDS = -561.22050056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62062494 eV
energy without entropy = -89.64587246 energy(sigma->0) = -89.62904078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1049936E-02 (-0.1893762E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0439794 magnetization
Broyden mixing:
rms(total) = 0.41215E-02 rms(broyden)= 0.41202E-02
rms(prec ) = 0.56145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6737
5.7995 2.6554 2.3253 1.8939 1.0884 1.0884 0.9344 0.9344 0.7812 0.7812
0.9013 0.9013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.52628606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36859517
PAW double counting = 5548.48564310 -5486.96899173
entropy T*S EENTRO = 0.02523493
eigenvalues EBANDS = -561.19516104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62167487 eV
energy without entropy = -89.64690980 energy(sigma->0) = -89.63008652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.7788456E-03 (-0.1249225E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0441256 magnetization
Broyden mixing:
rms(total) = 0.22044E-02 rms(broyden)= 0.22038E-02
rms(prec ) = 0.30821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8121
6.8103 3.2831 2.4707 2.0429 1.0209 1.0209 1.3390 1.0866 1.0866 0.7759
0.7759 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.54873393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36573390
PAW double counting = 5549.22613557 -5487.70913120
entropy T*S EENTRO = 0.02523395
eigenvalues EBANDS = -561.17098276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62245372 eV
energy without entropy = -89.64768767 energy(sigma->0) = -89.63086503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) :-0.5286540E-03 (-0.1391179E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0437449 magnetization
Broyden mixing:
rms(total) = 0.89186E-03 rms(broyden)= 0.88848E-03
rms(prec ) = 0.12398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8262
7.1908 3.6598 2.5189 2.2251 1.4956 1.0002 1.0002 1.0696 1.0696 0.7755
0.7755 0.9386 0.9386 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.56690051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36637341
PAW double counting = 5551.38228202 -5489.86584023
entropy T*S EENTRO = 0.02523203
eigenvalues EBANDS = -561.15341984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62298237 eV
energy without entropy = -89.64821440 energy(sigma->0) = -89.63139305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.1599988E-03 (-0.1779138E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0437426 magnetization
Broyden mixing:
rms(total) = 0.10274E-02 rms(broyden)= 0.10272E-02
rms(prec ) = 0.12803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8412
7.4498 3.8785 2.4532 2.4532 1.0350 1.0350 1.4126 1.4126 1.1106 1.1106
0.7755 0.7755 0.9953 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.55305079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36576095
PAW double counting = 5551.41762579 -5489.90098215
entropy T*S EENTRO = 0.02523167
eigenvalues EBANDS = -561.16701861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62314237 eV
energy without entropy = -89.64837405 energy(sigma->0) = -89.63155293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7073729E-04 (-0.7035315E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0437267 magnetization
Broyden mixing:
rms(total) = 0.68268E-03 rms(broyden)= 0.68263E-03
rms(prec ) = 0.87295E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8701
7.6529 4.2358 2.5635 2.5482 1.7160 1.7160 1.0303 1.0303 1.0846 1.0846
0.7745 0.7745 0.9716 0.9716 0.8835 0.8835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.55217400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36583626
PAW double counting = 5551.02706466 -5489.51044793
entropy T*S EENTRO = 0.02523329
eigenvalues EBANDS = -561.16801615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62321311 eV
energy without entropy = -89.64844640 energy(sigma->0) = -89.63162420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.3367830E-04 (-0.1079141E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0437187 magnetization
Broyden mixing:
rms(total) = 0.21636E-03 rms(broyden)= 0.21562E-03
rms(prec ) = 0.27877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
7.7518 4.5610 2.6276 2.6276 1.7714 1.7714 1.0275 1.0275 1.2584 1.2584
1.0794 1.0794 0.7761 0.7761 0.8973 0.8973 0.7846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.54915757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36586611
PAW double counting = 5550.70338191 -5489.18682704
entropy T*S EENTRO = 0.02523377
eigenvalues EBANDS = -561.17103473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62324679 eV
energy without entropy = -89.64848056 energy(sigma->0) = -89.63165804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1009862E-04 (-0.5091205E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0437676 magnetization
Broyden mixing:
rms(total) = 0.36383E-03 rms(broyden)= 0.36372E-03
rms(prec ) = 0.44969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
7.8229 4.7430 2.7865 2.5318 2.0817 1.0317 1.0317 1.3371 1.3371 1.3750
1.0505 1.0505 0.7762 0.7762 0.9314 0.9314 0.8558 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.54226640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36548200
PAW double counting = 5550.44328662 -5488.92662156
entropy T*S EENTRO = 0.02523248
eigenvalues EBANDS = -561.17766080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62325689 eV
energy without entropy = -89.64848937 energy(sigma->0) = -89.63166771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1596262E-05 (-0.8518972E-07)
number of electron 49.9999996 magnetization
augmentation part 2.0437676 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.55413956
-Hartree energ DENC = -3044.54415405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36563567
PAW double counting = 5550.49864698 -5488.98199796
entropy T*S EENTRO = 0.02523223
eigenvalues EBANDS = -561.17591210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.62325848 eV
energy without entropy = -89.64849071 energy(sigma->0) = -89.63166922
--------------------------------------------------------------------------------------------------------
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 -79.6407 2 -79.4150 3 -79.7326 4 -79.8137 5 -93.1269
6 -93.0564 7 -93.2105 8 -92.9043 9 -39.6652 10 -39.5576
11 -39.6093 12 -39.5614 13 -39.6527 14 -39.7482 15 -39.5078
16 -39.5737 17 -39.3075 18 -44.0447
E-fermi : -5.6395 XC(G=0): -2.6194 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3962 2.00000
2 -24.0060 2.00000
3 -23.5832 2.00000
4 -23.1926 2.00000
5 -14.0651 2.00000
6 -13.3670 2.00000
7 -12.5913 2.00000
8 -11.4407 2.00000
9 -10.5616 2.00000
10 -9.9293 2.00000
11 -9.5528 2.00000
12 -9.2653 2.00000
13 -8.8827 2.00000
14 -8.6273 2.00000
15 -8.5527 2.00000
16 -8.1827 2.00000
17 -7.7699 2.00000
18 -7.6011 2.00000
19 -7.2134 2.00000
20 -7.0621 2.00000
21 -6.8385 2.00000
22 -6.1772 2.00096
23 -6.1039 2.00494
24 -5.8128 2.01031
25 -5.8008 1.98346
26 -0.2249 0.00000
27 -0.0311 0.00000
28 0.3501 0.00000
29 0.5781 0.00000
30 1.0458 0.00000
31 1.1955 0.00000
32 1.2447 0.00000
33 1.4777 0.00000
34 1.5545 0.00000
35 1.6229 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3967 2.00000
2 -24.0065 2.00000
3 -23.5837 2.00000
4 -23.1931 2.00000
5 -14.0654 2.00000
6 -13.3674 2.00000
7 -12.5917 2.00000
8 -11.4413 2.00000
9 -10.5606 2.00000
10 -9.9303 2.00000
11 -9.5523 2.00000
12 -9.2685 2.00000
13 -8.8826 2.00000
14 -8.6272 2.00000
15 -8.5525 2.00000
16 -8.1830 2.00000
17 -7.7704 2.00000
18 -7.6015 2.00000
19 -7.2146 2.00000
20 -7.0637 2.00000
21 -6.8392 2.00000
22 -6.1776 2.00095
23 -6.1059 2.00474
24 -5.8164 2.01724
25 -5.7999 1.98121
26 -0.2291 0.00000
27 0.1259 0.00000
28 0.4211 0.00000
29 0.6755 0.00000
30 0.7673 0.00000
31 1.0630 0.00000
32 1.2115 0.00000
33 1.3096 0.00000
34 1.4614 0.00000
35 1.7190 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3968 2.00000
2 -24.0064 2.00000
3 -23.5836 2.00000
4 -23.1931 2.00000
5 -14.0643 2.00000
6 -13.3672 2.00000
7 -12.5951 2.00000
8 -11.4413 2.00000
9 -10.5526 2.00000
10 -9.9319 2.00000
11 -9.5621 2.00000
12 -9.2687 2.00000
13 -8.8807 2.00000
14 -8.6276 2.00000
15 -8.5514 2.00000
16 -8.1811 2.00000
17 -7.7745 2.00000
18 -7.6001 2.00000
19 -7.2146 2.00000
20 -7.0528 2.00000
21 -6.8369 2.00000
22 -6.1827 2.00084
23 -6.1117 2.00421
24 -5.8133 2.01128
25 -5.7983 1.97715
26 -0.1714 0.00000
27 0.0382 0.00000
28 0.3372 0.00000
29 0.6192 0.00000
30 0.8992 0.00000
31 0.9278 0.00000
32 1.2315 0.00000
33 1.3411 0.00000
34 1.6333 0.00000
35 1.7779 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3968 2.00000
2 -24.0065 2.00000
3 -23.5836 2.00000
4 -23.1931 2.00000
5 -14.0653 2.00000
6 -13.3673 2.00000
7 -12.5916 2.00000
8 -11.4413 2.00000
9 -10.5616 2.00000
10 -9.9300 2.00000
11 -9.5533 2.00000
12 -9.2658 2.00000
13 -8.8834 2.00000
14 -8.6274 2.00000
15 -8.5533 2.00000
16 -8.1833 2.00000
17 -7.7708 2.00000
18 -7.6021 2.00000
19 -7.2132 2.00000
20 -7.0626 2.00000
21 -6.8394 2.00000
22 -6.1788 2.00092
23 -6.1031 2.00502
24 -5.8148 2.01426
25 -5.8014 1.98487
26 -0.2229 0.00000
27 0.0188 0.00000
28 0.4518 0.00000
29 0.6539 0.00000
30 0.6746 0.00000
31 1.2650 0.00000
32 1.3126 0.00000
33 1.4125 0.00000
34 1.5586 0.00000
35 1.6218 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3967 2.00000
2 -24.0066 2.00000
3 -23.5836 2.00000
4 -23.1930 2.00000
5 -14.0643 2.00000
6 -13.3672 2.00000
7 -12.5951 2.00000
8 -11.4413 2.00000
9 -10.5513 2.00000
10 -9.9323 2.00000
11 -9.5613 2.00000
12 -9.2715 2.00000
13 -8.8801 2.00000
14 -8.6270 2.00000
15 -8.5508 2.00000
16 -8.1808 2.00000
17 -7.7744 2.00000
18 -7.5996 2.00000
19 -7.2149 2.00000
20 -7.0535 2.00000
21 -6.8370 2.00000
22 -6.1824 2.00084
23 -6.1130 2.00410
24 -5.8104 2.00544
25 -5.8024 1.98739
26 -0.1785 0.00000
27 0.2176 0.00000
28 0.4499 0.00000
29 0.5212 0.00000
30 0.8264 0.00000
31 1.0162 0.00000
32 1.1651 0.00000
33 1.2653 0.00000
34 1.3928 0.00000
35 1.5376 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3968 2.00000
2 -24.0065 2.00000
3 -23.5836 2.00000
4 -23.1931 2.00000
5 -14.0643 2.00000
6 -13.3672 2.00000
7 -12.5951 2.00000
8 -11.4413 2.00000
9 -10.5523 2.00000
10 -9.9321 2.00000
11 -9.5622 2.00000
12 -9.2687 2.00000
13 -8.8809 2.00000
14 -8.6271 2.00000
15 -8.5515 2.00000
16 -8.1810 2.00000
17 -7.7747 2.00000
18 -7.6003 2.00000
19 -7.2135 2.00000
20 -7.0525 2.00000
21 -6.8374 2.00000
22 -6.1835 2.00082
23 -6.1101 2.00435
24 -5.8133 2.01138
25 -5.7993 1.97965
26 -0.1840 0.00000
27 0.0652 0.00000
28 0.4141 0.00000
29 0.6666 0.00000
30 0.8525 0.00000
31 0.9609 0.00000
32 1.2690 0.00000
33 1.3693 0.00000
34 1.4525 0.00000
35 1.5993 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3967 2.00000
2 -24.0064 2.00000
3 -23.5836 2.00000
4 -23.1931 2.00000
5 -14.0654 2.00000
6 -13.3673 2.00000
7 -12.5917 2.00000
8 -11.4412 2.00000
9 -10.5603 2.00000
10 -9.9305 2.00000
11 -9.5524 2.00000
12 -9.2686 2.00000
13 -8.8829 2.00000
14 -8.6268 2.00000
15 -8.5527 2.00000
16 -8.1830 2.00000
17 -7.7706 2.00000
18 -7.6014 2.00000
19 -7.2136 2.00000
20 -7.0634 2.00000
21 -6.8395 2.00000
22 -6.1784 2.00093
23 -6.1042 2.00492
24 -5.8178 2.01989
25 -5.7995 1.98012
26 -0.2390 0.00000
27 0.1392 0.00000
28 0.5476 0.00000
29 0.7234 0.00000
30 0.8404 0.00000
31 0.9367 0.00000
32 1.2231 0.00000
33 1.2767 0.00000
34 1.4198 0.00000
35 1.5406 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3962 2.00000
2 -24.0061 2.00000
3 -23.5832 2.00000
4 -23.1927 2.00000
5 -14.0641 2.00000
6 -13.3670 2.00000
7 -12.5949 2.00000
8 -11.4408 2.00000
9 -10.5508 2.00000
10 -9.9322 2.00000
11 -9.5611 2.00000
12 -9.2712 2.00000
13 -8.8800 2.00000
14 -8.6262 2.00000
15 -8.5505 2.00000
16 -8.1804 2.00000
17 -7.7743 2.00000
18 -7.5992 2.00000
19 -7.2134 2.00000
20 -7.0528 2.00000
21 -6.8367 2.00000
22 -6.1827 2.00084
23 -6.1107 2.00430
24 -5.8100 2.00468
25 -5.8027 1.98801
26 -0.1965 0.00000
27 0.2230 0.00000
28 0.4852 0.00000
29 0.5751 0.00000
30 0.9661 0.00000
31 1.0880 0.00000
32 1.1047 0.00000
33 1.2851 0.00000
34 1.3891 0.00000
35 1.5787 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
13.670 -16.749 -0.045 -0.028 0.008 0.057 0.035 -0.011
-16.749 20.551 0.057 0.035 -0.011 -0.073 -0.044 0.014
-0.045 0.057 -10.249 0.011 -0.047 12.659 -0.015 0.063
-0.028 0.035 0.011 -10.236 0.055 -0.015 12.643 -0.073
0.008 -0.011 -0.047 0.055 -10.332 0.063 -0.073 12.770
0.057 -0.073 12.659 -0.015 0.063 -15.555 0.020 -0.084
0.035 -0.044 -0.015 12.643 -0.073 0.020 -15.533 0.098
-0.011 0.014 0.063 -0.073 12.770 -0.084 0.098 -15.704
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.162 0.092 -0.032 0.065 0.037 -0.013
0.576 0.142 0.147 0.089 -0.028 0.030 0.017 -0.006
0.162 0.147 2.294 -0.028 0.091 0.296 -0.016 0.064
0.092 0.089 -0.028 2.280 -0.106 -0.016 0.281 -0.074
-0.032 -0.028 0.091 -0.106 2.459 0.064 -0.074 0.409
0.065 0.030 0.296 -0.016 0.064 0.043 -0.005 0.018
0.037 0.017 -0.016 0.281 -0.074 -0.005 0.040 -0.021
-0.013 -0.006 0.064 -0.074 0.409 0.018 -0.021 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 236.79714 1289.19429 -452.43942 -81.02830 -93.68530 -566.43905
Hartree 990.09192 1641.04291 413.42080 -52.34983 -73.80608 -402.57509
E(xc) -204.04688 -202.94066 -204.35649 -0.00689 -0.06672 -0.41677
Local -1820.43317 -3465.45477 -556.42246 129.71974 165.25227 955.62375
n-local 14.40692 15.74981 15.58195 -1.38457 1.09749 1.82646
augment 8.32505 5.51995 8.17909 0.46176 -0.09806 0.31084
Kinetic 764.97225 703.67039 765.07643 6.04626 -0.14407 10.37467
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3537160 -5.6850121 -3.4270425 1.4581597 -1.4504549 -1.2951925
in kB -3.7710704 -9.1083975 -5.4907299 2.3362304 -2.3238859 -2.0751280
external PRESSURE = -6.1233992 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
-----------------------------------------------------------------------------------------------
-.537E+02 0.198E+03 0.799E+02 0.572E+02 -.217E+03 -.911E+02 -.339E+01 0.183E+02 0.114E+02 0.151E-03 -.107E-02 -.432E-03
-.100E+03 -.577E+02 0.577E+02 0.911E+02 0.566E+02 -.535E+02 0.904E+01 0.130E+01 -.411E+01 0.563E-03 -.277E-03 -.260E-03
0.727E+02 0.720E+02 -.177E+03 -.682E+02 -.778E+02 0.191E+03 -.452E+01 0.548E+01 -.136E+02 0.721E-05 -.364E-03 0.337E-03
0.135E+03 -.957E+02 0.988E+02 -.132E+03 0.695E+02 -.125E+03 -.347E+01 0.261E+02 0.268E+02 -.103E-03 0.221E-03 0.909E-03
0.105E+03 0.154E+03 -.149E+02 -.108E+03 -.156E+03 0.140E+02 0.206E+01 0.270E+01 0.985E+00 0.110E-02 -.310E-03 -.612E-03
-.175E+03 0.589E+02 0.528E+02 0.179E+03 -.602E+02 -.530E+02 -.360E+01 0.182E+01 0.198E+00 -.367E-03 -.219E-02 0.553E-04
0.842E+02 -.854E+02 -.159E+03 -.853E+02 0.870E+02 0.160E+03 0.889E+00 -.146E+01 -.151E+01 -.104E-03 -.237E-03 0.899E-03
-.512E+02 -.147E+03 0.527E+02 0.561E+02 0.152E+03 -.560E+02 -.435E+01 -.515E+01 0.340E+01 0.161E-03 0.153E-02 -.350E-03
0.842E+01 0.415E+02 -.302E+02 -.833E+01 -.438E+02 0.321E+02 0.126E-01 0.244E+01 -.200E+01 0.604E-04 -.231E-04 -.396E-04
0.428E+02 0.205E+02 0.289E+02 -.452E+02 -.208E+02 -.310E+02 0.236E+01 0.247E+00 0.208E+01 0.878E-04 -.455E-04 -.164E-04
-.300E+02 0.167E+02 0.436E+02 0.311E+02 -.174E+02 -.465E+02 -.117E+01 0.881E+00 0.282E+01 -.216E-04 -.139E-03 -.120E-04
-.456E+02 0.104E+02 -.264E+02 0.479E+02 -.107E+02 0.287E+02 -.223E+01 0.202E+00 -.224E+01 -.824E-05 -.111E-03 -.470E-05
0.460E+02 -.102E+02 -.261E+02 -.485E+02 0.104E+02 0.270E+02 0.294E+01 -.237E+00 -.844E+00 -.736E-05 -.211E-04 0.751E-04
-.171E+02 -.261E+02 -.450E+02 0.188E+02 0.272E+02 0.467E+02 -.201E+01 -.134E+01 -.187E+01 -.106E-04 0.286E-04 0.594E-04
0.416E+01 -.423E+02 0.942E-01 -.550E+01 0.438E+02 0.631E+00 0.137E+01 -.217E+01 -.719E+00 0.861E-04 0.147E-03 -.256E-04
-.455E+01 -.182E+02 0.471E+02 0.453E+01 0.185E+02 -.502E+02 0.262E+00 -.173E+00 0.309E+01 0.451E-04 0.137E-03 -.539E-04
-.377E+02 -.269E+02 -.137E+02 0.401E+02 0.278E+02 0.147E+02 -.235E+01 -.982E+00 -.153E+01 -.457E-04 0.117E-03 -.387E-04
0.250E+02 -.103E+03 0.787E+01 -.255E+02 0.111E+03 -.838E+01 0.395E+00 -.820E+01 0.428E+00 0.554E-05 0.706E-03 0.593E-04
-----------------------------------------------------------------------------------------------
0.774E+01 -.398E+02 -.227E+02 -.604E-13 -.142E-13 -.133E-12 -.776E+01 0.398E+02 0.227E+02 0.160E-02 -.190E-02 0.547E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72078 2.30555 4.83818 0.078109 -0.170525 0.101238
5.35752 4.87950 4.56677 -0.057318 0.219061 0.066886
3.11896 3.61987 6.57471 -0.002235 -0.317548 0.098468
2.82936 5.85832 5.20746 -0.294107 -0.054777 0.336160
3.31935 2.24902 5.67887 -0.360209 0.131354 0.104910
5.95541 3.34425 4.53753 -0.158680 0.564326 -0.003084
2.71526 5.18723 6.73988 -0.173543 0.134251 -0.194837
5.27746 6.53115 4.32221 0.533789 0.070065 0.075291
3.32132 1.09223 6.62116 0.103175 0.079251 -0.051354
2.20025 2.12861 4.70230 0.010597 -0.002986 0.018561
6.50553 2.94819 3.21165 -0.024510 0.157623 -0.028512
6.99904 3.23983 5.59090 0.020802 -0.055039 0.062394
1.27828 5.30970 7.18088 0.350809 -0.030794 0.103976
3.69842 5.85913 7.66926 -0.288929 -0.150064 -0.135376
4.35376 7.68384 4.78062 0.027952 -0.722386 0.005477
5.17718 6.63356 2.83879 0.243191 0.185050 -0.015788
6.49740 7.02524 5.06163 0.070824 -0.076187 -0.459876
2.77558 6.82997 5.18778 -0.079715 0.039326 -0.084532
-----------------------------------------------------------------------------------
total drift: -0.023127 -0.002768 0.010136
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6232584821 eV
energy without entropy= -89.6484907105 energy(sigma->0) = -89.63166922
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.218
2 1.230 2.971 0.004 4.205
3 1.232 2.984 0.004 4.221
4 1.251 2.938 0.011 4.200
5 0.671 0.954 0.306 1.931
6 0.669 0.951 0.306 1.926
7 0.673 0.949 0.294 1.916
8 0.675 0.927 0.199 1.800
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.149 0.001 0.000 0.150
15 0.148 0.001 0.000 0.148
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.15 15.66 1.13 25.94
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.257
User time (sec): 160.245
System time (sec): 1.012
Elapsed time (sec): 161.422
Maximum memory used (kb): 890744.
Average memory used (kb): N/A
Minor page faults: 181717
Major page faults: 0
Voluntary context switches: 3054