./iterations/neb0_image05_iter239_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 07:39:28
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 0.471 0.258 0.492- 5 1.63 6 1.65
2 0.581 0.505 0.518- 8 1.65 6 1.67
3 0.264 0.364 0.625- 5 1.62 7 1.67
4 0.164 0.604 0.528- 18 1.01 7 1.67
5 0.326 0.229 0.559- 9 1.50 10 1.50 3 1.62 1 1.63
6 0.609 0.347 0.472- 12 1.49 11 1.50 1 1.65 2 1.67
7 0.234 0.525 0.658- 13 1.50 14 1.51 3 1.67 4 1.67
8 0.576 0.658 0.455- 15 1.49 16 1.53 17 1.53 2 1.65
9 0.339 0.125 0.666- 5 1.50
10 0.235 0.181 0.450- 5 1.50
11 0.648 0.341 0.327- 6 1.50
12 0.715 0.289 0.559- 6 1.49
13 0.137 0.530 0.773- 7 1.50
14 0.365 0.592 0.689- 7 1.51
15 0.514 0.747 0.557- 8 1.49
16 0.486 0.651 0.331- 8 1.53
17 0.716 0.709 0.417- 8 1.53
18 0.232 0.617 0.455- 4 1.01
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)
0.471378890 0.257670700 0.491577350
0.580603350 0.504901840 0.517593010
0.264339130 0.364372240 0.625096100
0.163817820 0.603565880 0.528421320
0.325673360 0.229243920 0.558945750
0.608656140 0.346542170 0.471636130
0.233970030 0.524703500 0.658305140
0.575800540 0.657832240 0.454667300
0.338627000 0.125466620 0.665784400
0.234783050 0.180720450 0.450312610
0.647751830 0.341491040 0.326916470
0.714711090 0.289291310 0.559002310
0.136826090 0.530191190 0.772587160
0.365168020 0.592399970 0.689221370
0.513988650 0.747077590 0.557195290
0.486004840 0.651105040 0.331193400
0.715641630 0.708748550 0.417483440
0.232344580 0.617193840 0.455119660
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)
0.47137889 0.25767070 0.49157735
0.58060335 0.50490184 0.51759301
0.26433913 0.36437224 0.62509610
0.16381782 0.60356588 0.52842132
0.32567336 0.22924392 0.55894575
0.60865614 0.34654217 0.47163613
0.23397003 0.52470350 0.65830514
0.57580054 0.65783224 0.45466730
0.33862700 0.12546662 0.66578440
0.23478305 0.18072045 0.45031261
0.64775183 0.34149104 0.32691647
0.71471109 0.28929131 0.55900231
0.13682609 0.53019119 0.77258716
0.36516802 0.59239997 0.68922137
0.51398865 0.74707759 0.55719529
0.48600484 0.65110504 0.33119340
0.71564163 0.70874855 0.41748344
0.23234458 0.61719384 0.45511966
position of ions in cartesian coordinates (Angst):
4.71378890 2.57670700 4.91577350
5.80603350 5.04901840 5.17593010
2.64339130 3.64372240 6.25096100
1.63817820 6.03565880 5.28421320
3.25673360 2.29243920 5.58945750
6.08656140 3.46542170 4.71636130
2.33970030 5.24703500 6.58305140
5.75800540 6.57832240 4.54667300
3.38627000 1.25466620 6.65784400
2.34783050 1.80720450 4.50312610
6.47751830 3.41491040 3.26916470
7.14711090 2.89291310 5.59002310
1.36826090 5.30191190 7.72587160
3.65168020 5.92399970 6.89221370
5.13988650 7.47077590 5.57195290
4.86004840 6.51105040 3.31193400
7.15641630 7.08748550 4.17483440
2.32344580 6.17193840 4.55119660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4062 (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 : 624
total energy-change (2. order) : 0.3643916E+03 (-0.1427272E+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 = 883.14849204
-Hartree energ DENC = -2683.83716660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60122111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00853637
eigenvalues EBANDS = -267.25434195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.39155896 eV
energy without entropy = 364.38302259 energy(sigma->0) = 364.38871351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3610812E+03 (-0.3468904E+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 = 883.14849204
-Hartree energ DENC = -2683.83716660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60122111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474602
eigenvalues EBANDS = -628.33170790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31040266 eV
energy without entropy = 3.30565664 energy(sigma->0) = 3.30882066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9852555E+02 (-0.9817500E+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 = 883.14849204
-Hartree energ DENC = -2683.83716660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60122111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02040132
eigenvalues EBANDS = -726.87291427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.21514841 eV
energy without entropy = -95.23554972 energy(sigma->0) = -95.22194884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4552922E+01 (-0.4540546E+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 = 883.14849204
-Hartree energ DENC = -2683.83716660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60122111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03099038
eigenvalues EBANDS = -731.43642516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.76807023 eV
energy without entropy = -99.79906062 energy(sigma->0) = -99.77840036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9115563E-01 (-0.9109650E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6537335 magnetization
Broyden mixing:
rms(total) = 0.21802E+01 rms(broyden)= 0.21791E+01
rms(prec ) = 0.26894E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2683.83716660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60122111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03049009
eigenvalues EBANDS = -731.52708050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85922586 eV
energy without entropy = -99.88971596 energy(sigma->0) = -99.86938923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8412292E+01 (-0.3076253E+01)
number of electron 49.9999943 magnetization
augmentation part 2.0852900 magnetization
Broyden mixing:
rms(total) = 0.11477E+01 rms(broyden)= 0.11473E+01
rms(prec ) = 0.12792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2785.13517518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.25797924
PAW double counting = 3054.31944897 -2992.67605018
entropy T*S EENTRO = 0.03627889
eigenvalues EBANDS = -627.03305885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44693388 eV
energy without entropy = -91.48321277 energy(sigma->0) = -91.45902684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7622731E+00 (-0.1763116E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0041252 magnetization
Broyden mixing:
rms(total) = 0.47928E+00 rms(broyden)= 0.47922E+00
rms(prec ) = 0.58491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
1.1390 1.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2809.47424778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.21479041
PAW double counting = 4576.60328993 -4515.02518526
entropy T*S EENTRO = 0.02985948
eigenvalues EBANDS = -603.81681079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68466078 eV
energy without entropy = -90.71452026 energy(sigma->0) = -90.69461394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3675767E+00 (-0.5333931E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0272587 magnetization
Broyden mixing:
rms(total) = 0.16899E+00 rms(broyden)= 0.16897E+00
rms(prec ) = 0.23018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
2.2067 1.0932 1.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2824.12902464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.41735832
PAW double counting = 5249.77545378 -5188.19268505
entropy T*S EENTRO = 0.02386195
eigenvalues EBANDS = -589.99569163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31708403 eV
energy without entropy = -90.34094598 energy(sigma->0) = -90.32503802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8737937E-01 (-0.1318691E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0289452 magnetization
Broyden mixing:
rms(total) = 0.43289E-01 rms(broyden)= 0.43266E-01
rms(prec ) = 0.86119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.3735 1.0951 1.0951 1.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2840.12405949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44499309
PAW double counting = 5550.25622352 -5488.73120468
entropy T*S EENTRO = 0.02463227
eigenvalues EBANDS = -574.88393261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22970466 eV
energy without entropy = -90.25433693 energy(sigma->0) = -90.23791542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7295042E-02 (-0.4266647E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0188315 magnetization
Broyden mixing:
rms(total) = 0.31652E-01 rms(broyden)= 0.31630E-01
rms(prec ) = 0.56285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5220
2.2173 2.2173 0.9351 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2848.42382702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.79094780
PAW double counting = 5578.72330430 -5517.20959576
entropy T*S EENTRO = 0.02712038
eigenvalues EBANDS = -566.91400256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22240962 eV
energy without entropy = -90.24953000 energy(sigma->0) = -90.23144975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2536931E-02 (-0.6684459E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0217208 magnetization
Broyden mixing:
rms(total) = 0.12187E-01 rms(broyden)= 0.12184E-01
rms(prec ) = 0.34103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5372
2.5980 2.0918 1.0619 1.0619 1.2048 1.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2849.33781303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73697313
PAW double counting = 5527.27803075 -5465.73171375
entropy T*S EENTRO = 0.02699672
eigenvalues EBANDS = -565.98106360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22494655 eV
energy without entropy = -90.25194327 energy(sigma->0) = -90.23394546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2707332E-02 (-0.7532731E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0257239 magnetization
Broyden mixing:
rms(total) = 0.15525E-01 rms(broyden)= 0.15510E-01
rms(prec ) = 0.26957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.5775 2.5775 0.9427 1.1108 1.1108 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2852.05896209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81509208
PAW double counting = 5525.30900991 -5463.74991642
entropy T*S EENTRO = 0.02578583
eigenvalues EBANDS = -563.35230643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22765388 eV
energy without entropy = -90.25343971 energy(sigma->0) = -90.23624916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2054644E-02 (-0.2224686E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0229046 magnetization
Broyden mixing:
rms(total) = 0.77251E-02 rms(broyden)= 0.77177E-02
rms(prec ) = 0.17170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5907
3.1678 2.6950 1.6501 1.1125 1.1125 0.8463 1.0705 1.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2852.97311050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.82048502
PAW double counting = 5516.31983470 -5454.76282281
entropy T*S EENTRO = 0.02657413
eigenvalues EBANDS = -562.44431230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22970853 eV
energy without entropy = -90.25628266 energy(sigma->0) = -90.23856657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.3812594E-02 (-0.1661855E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0221131 magnetization
Broyden mixing:
rms(total) = 0.83431E-02 rms(broyden)= 0.83401E-02
rms(prec ) = 0.12490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
3.8047 2.3857 2.3857 1.1359 1.1359 0.9384 0.9384 1.0082 0.8431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2854.65000591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85040366
PAW double counting = 5518.23458245 -5456.67486243
entropy T*S EENTRO = 0.02658428
eigenvalues EBANDS = -560.80386641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23352112 eV
energy without entropy = -90.26010541 energy(sigma->0) = -90.24238255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1953985E-02 (-0.3693490E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0213610 magnetization
Broyden mixing:
rms(total) = 0.49930E-02 rms(broyden)= 0.49919E-02
rms(prec ) = 0.77958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7787
5.2574 2.6474 2.3159 1.5581 1.0501 1.0501 1.0799 1.0799 0.8742 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.21920611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86745819
PAW double counting = 5524.47534542 -5462.91806758
entropy T*S EENTRO = 0.02638244
eigenvalues EBANDS = -560.25103070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23547511 eV
energy without entropy = -90.26185755 energy(sigma->0) = -90.24426926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2122383E-02 (-0.9864657E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0232495 magnetization
Broyden mixing:
rms(total) = 0.40810E-02 rms(broyden)= 0.40742E-02
rms(prec ) = 0.57436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7544
5.5570 2.6804 2.4479 1.7077 0.9869 0.9869 1.0835 1.0835 0.9627 0.9010
0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.24884017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85014575
PAW double counting = 5517.87464607 -5456.31338740
entropy T*S EENTRO = 0.02612251
eigenvalues EBANDS = -560.20992748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23759749 eV
energy without entropy = -90.26372000 energy(sigma->0) = -90.24630500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7375951E-03 (-0.1304760E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0229238 magnetization
Broyden mixing:
rms(total) = 0.24849E-02 rms(broyden)= 0.24846E-02
rms(prec ) = 0.34012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7455
5.9229 2.7487 2.2827 1.0439 1.0439 1.4829 1.2590 1.2590 1.0845 1.0845
0.9284 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.34137882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85162708
PAW double counting = 5519.70344893 -5458.14292148
entropy T*S EENTRO = 0.02622642
eigenvalues EBANDS = -560.11898046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23833509 eV
energy without entropy = -90.26456150 energy(sigma->0) = -90.24707723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3712344E-03 (-0.1217799E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0227135 magnetization
Broyden mixing:
rms(total) = 0.86033E-03 rms(broyden)= 0.85670E-03
rms(prec ) = 0.15156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
6.9055 3.2367 2.4536 2.1876 1.0158 1.0158 1.4115 1.0732 1.0732 1.0029
1.0029 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.33403981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85010567
PAW double counting = 5521.00544400 -5459.44491991
entropy T*S EENTRO = 0.02631121
eigenvalues EBANDS = -560.12525071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23870632 eV
energy without entropy = -90.26501753 energy(sigma->0) = -90.24747672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3399322E-03 (-0.3688209E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0225759 magnetization
Broyden mixing:
rms(total) = 0.10605E-02 rms(broyden)= 0.10602E-02
rms(prec ) = 0.14280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
7.2366 3.5792 2.5722 2.1063 1.5015 1.0465 1.0465 1.0592 1.0592 1.1024
1.1024 0.9463 0.8044 0.8044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.34943782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84963482
PAW double counting = 5521.93864286 -5460.37824713
entropy T*S EENTRO = 0.02632777
eigenvalues EBANDS = -560.10961000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23904625 eV
energy without entropy = -90.26537403 energy(sigma->0) = -90.24782218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7315950E-04 (-0.1093728E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0226124 magnetization
Broyden mixing:
rms(total) = 0.44469E-03 rms(broyden)= 0.44418E-03
rms(prec ) = 0.65438E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
7.3732 3.6018 2.4995 2.1023 1.0613 1.0613 1.3201 1.3201 1.1909 1.0683
1.0683 0.8943 0.8713 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.33039509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84855781
PAW double counting = 5521.27982501 -5459.71906438
entropy T*S EENTRO = 0.02629125
eigenvalues EBANDS = -560.12797725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23911941 eV
energy without entropy = -90.26541066 energy(sigma->0) = -90.24788316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.6393425E-04 (-0.2642861E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0227770 magnetization
Broyden mixing:
rms(total) = 0.80309E-03 rms(broyden)= 0.80246E-03
rms(prec ) = 0.10238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8180
7.5467 3.8693 2.5102 2.5102 1.0670 1.0670 1.2307 1.2307 1.2349 1.2349
0.9807 0.9807 0.9168 0.8317 0.9385 0.9385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.30680910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84769451
PAW double counting = 5520.79063135 -5459.22970083
entropy T*S EENTRO = 0.02629174
eigenvalues EBANDS = -560.15093425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23918335 eV
energy without entropy = -90.26547509 energy(sigma->0) = -90.24794726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2118350E-04 (-0.3289403E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0227381 magnetization
Broyden mixing:
rms(total) = 0.40578E-03 rms(broyden)= 0.40575E-03
rms(prec ) = 0.52626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
7.7929 4.3026 2.6271 2.3718 1.7803 1.2098 1.2098 1.1201 1.1201 1.2458
1.0318 1.0318 1.0271 0.9511 0.8245 0.9442 0.9442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.31039315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84784714
PAW double counting = 5521.00821899 -5459.44743855
entropy T*S EENTRO = 0.02630297
eigenvalues EBANDS = -560.14738517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23920453 eV
energy without entropy = -90.26550750 energy(sigma->0) = -90.24797219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1177959E-04 (-0.9943754E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0226386 magnetization
Broyden mixing:
rms(total) = 0.33157E-03 rms(broyden)= 0.33090E-03
rms(prec ) = 0.42146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8702
7.9190 4.7373 2.8343 2.3356 2.3356 1.1389 1.1389 1.5008 1.0464 1.0464
0.9419 0.9419 1.0649 1.0649 0.9984 0.9032 0.9032 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.31648748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84831231
PAW double counting = 5521.33589272 -5459.77529545
entropy T*S EENTRO = 0.02631765
eigenvalues EBANDS = -560.14159929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23921631 eV
energy without entropy = -90.26553396 energy(sigma->0) = -90.24798886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2470917E-05 (-0.1320812E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0226386 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 883.14849204
-Hartree energ DENC = -2855.31265828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.84816781
PAW double counting = 5521.06290778 -5459.50223437
entropy T*S EENTRO = 0.02630875
eigenvalues EBANDS = -560.14535371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23921878 eV
energy without entropy = -90.26552753 energy(sigma->0) = -90.24798836
--------------------------------------------------------------------------------------------------------
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 -79.8274 2 -79.7024 3 -79.5547 4 -79.4441 5 -93.1087
6 -93.3391 7 -92.9216 8 -92.9448 9 -39.6705 10 -39.6169
11 -39.8360 12 -39.8329 13 -39.4936 14 -39.2330 15 -39.8385
16 -39.7406 17 -39.7063 18 -43.3753
E-fermi : -5.7938 XC(G=0): -2.6547 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1649 2.00000
2 -23.7923 2.00000
3 -23.5621 2.00000
4 -23.2537 2.00000
5 -14.0996 2.00000
6 -13.2924 2.00000
7 -12.3771 2.00000
8 -11.3762 2.00000
9 -10.5186 2.00000
10 -9.6450 2.00000
11 -9.5796 2.00000
12 -9.2602 2.00000
13 -8.8890 2.00000
14 -8.7159 2.00000
15 -8.3744 2.00000
16 -8.0743 2.00000
17 -7.8074 2.00000
18 -7.7377 2.00000
19 -7.2616 2.00000
20 -6.8649 2.00000
21 -6.6851 2.00000
22 -6.5062 2.00001
23 -6.2754 2.00346
24 -6.0075 2.06175
25 -5.9387 1.93646
26 -0.1677 0.00000
27 0.0328 0.00000
28 0.3053 0.00000
29 0.5379 0.00000
30 0.6806 0.00000
31 1.2975 0.00000
32 1.3836 0.00000
33 1.5487 0.00000
34 1.6396 0.00000
35 1.7370 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.7929 2.00000
3 -23.5625 2.00000
4 -23.2542 2.00000
5 -14.0997 2.00000
6 -13.2928 2.00000
7 -12.3776 2.00000
8 -11.3759 2.00000
9 -10.5199 2.00000
10 -9.6440 2.00000
11 -9.5784 2.00000
12 -9.2596 2.00000
13 -8.8935 2.00000
14 -8.7170 2.00000
15 -8.3739 2.00000
16 -8.0813 2.00000
17 -7.8035 2.00000
18 -7.7340 2.00000
19 -7.2637 2.00000
20 -6.8684 2.00000
21 -6.6852 2.00000
22 -6.5078 2.00001
23 -6.2769 2.00335
24 -6.0075 2.06168
25 -5.9403 1.94160
26 -0.0572 0.00000
27 0.1479 0.00000
28 0.2809 0.00000
29 0.5377 0.00000
30 0.8032 0.00000
31 0.9211 0.00000
32 1.2209 0.00000
33 1.4655 0.00000
34 1.5910 0.00000
35 1.7009 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1653 2.00000
2 -23.7927 2.00000
3 -23.5627 2.00000
4 -23.2542 2.00000
5 -14.0994 2.00000
6 -13.2930 2.00000
7 -12.3784 2.00000
8 -11.3761 2.00000
9 -10.5149 2.00000
10 -9.6537 2.00000
11 -9.5774 2.00000
12 -9.2595 2.00000
13 -8.8866 2.00000
14 -8.7173 2.00000
15 -8.3780 2.00000
16 -8.0787 2.00000
17 -7.8098 2.00000
18 -7.7333 2.00000
19 -7.2625 2.00000
20 -6.8617 2.00000
21 -6.6892 2.00000
22 -6.5056 2.00001
23 -6.2775 2.00331
24 -6.0064 2.06098
25 -5.9368 1.93014
26 -0.1482 0.00000
27 0.0905 0.00000
28 0.5047 0.00000
29 0.5392 0.00000
30 0.6026 0.00000
31 1.0159 0.00000
32 1.3200 0.00000
33 1.4315 0.00000
34 1.5758 0.00000
35 1.7196 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1654 2.00000
2 -23.7928 2.00000
3 -23.5626 2.00000
4 -23.2542 2.00000
5 -14.0998 2.00000
6 -13.2926 2.00000
7 -12.3775 2.00000
8 -11.3768 2.00000
9 -10.5188 2.00000
10 -9.6452 2.00000
11 -9.5801 2.00000
12 -9.2606 2.00000
13 -8.8894 2.00000
14 -8.7165 2.00000
15 -8.3750 2.00000
16 -8.0750 2.00000
17 -7.8080 2.00000
18 -7.7384 2.00000
19 -7.2622 2.00000
20 -6.8658 2.00000
21 -6.6856 2.00000
22 -6.5069 2.00001
23 -6.2765 2.00338
24 -6.0082 2.06217
25 -5.9395 1.93879
26 -0.1734 0.00000
27 0.0244 0.00000
28 0.4571 0.00000
29 0.6324 0.00000
30 0.7390 0.00000
31 0.9054 0.00000
32 1.3543 0.00000
33 1.4755 0.00000
34 1.5980 0.00000
35 1.6897 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.7928 2.00000
3 -23.5626 2.00000
4 -23.2542 2.00000
5 -14.0994 2.00000
6 -13.2931 2.00000
7 -12.3784 2.00000
8 -11.3753 2.00000
9 -10.5159 2.00000
10 -9.6523 2.00000
11 -9.5758 2.00000
12 -9.2585 2.00000
13 -8.8905 2.00000
14 -8.7180 2.00000
15 -8.3767 2.00000
16 -8.0854 2.00000
17 -7.8055 2.00000
18 -7.7290 2.00000
19 -7.2639 2.00000
20 -6.8642 2.00000
21 -6.6885 2.00000
22 -6.5064 2.00001
23 -6.2781 2.00326
24 -6.0050 2.06005
25 -5.9380 1.93410
26 -0.0245 0.00000
27 0.1441 0.00000
28 0.4373 0.00000
29 0.6243 0.00000
30 0.7260 0.00000
31 1.0007 0.00000
32 1.2120 0.00000
33 1.2611 0.00000
34 1.3714 0.00000
35 1.4608 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.7928 2.00000
3 -23.5625 2.00000
4 -23.2543 2.00000
5 -14.0994 2.00000
6 -13.2930 2.00000
7 -12.3784 2.00000
8 -11.3762 2.00000
9 -10.5148 2.00000
10 -9.6536 2.00000
11 -9.5775 2.00000
12 -9.2594 2.00000
13 -8.8866 2.00000
14 -8.7173 2.00000
15 -8.3780 2.00000
16 -8.0788 2.00000
17 -7.8097 2.00000
18 -7.7332 2.00000
19 -7.2625 2.00000
20 -6.8618 2.00000
21 -6.6888 2.00000
22 -6.5058 2.00001
23 -6.2776 2.00330
24 -6.0063 2.06092
25 -5.9368 1.93019
26 -0.1587 0.00000
27 0.0822 0.00000
28 0.5138 0.00000
29 0.7239 0.00000
30 0.7999 0.00000
31 0.9687 0.00000
32 1.0915 0.00000
33 1.3279 0.00000
34 1.4050 0.00000
35 1.5909 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1652 2.00000
2 -23.7930 2.00000
3 -23.5625 2.00000
4 -23.2542 2.00000
5 -14.0998 2.00000
6 -13.2928 2.00000
7 -12.3776 2.00000
8 -11.3759 2.00000
9 -10.5199 2.00000
10 -9.6439 2.00000
11 -9.5784 2.00000
12 -9.2596 2.00000
13 -8.8934 2.00000
14 -8.7171 2.00000
15 -8.3740 2.00000
16 -8.0814 2.00000
17 -7.8035 2.00000
18 -7.7337 2.00000
19 -7.2636 2.00000
20 -6.8686 2.00000
21 -6.6851 2.00000
22 -6.5076 2.00001
23 -6.2770 2.00334
24 -6.0072 2.06154
25 -5.9403 1.94142
26 -0.0616 0.00000
27 0.0957 0.00000
28 0.4352 0.00000
29 0.5736 0.00000
30 0.9045 0.00000
31 1.0024 0.00000
32 1.0800 0.00000
33 1.2893 0.00000
34 1.4751 0.00000
35 1.6189 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1648 2.00000
2 -23.7924 2.00000
3 -23.5623 2.00000
4 -23.2538 2.00000
5 -14.0993 2.00000
6 -13.2929 2.00000
7 -12.3782 2.00000
8 -11.3749 2.00000
9 -10.5155 2.00000
10 -9.6519 2.00000
11 -9.5755 2.00000
12 -9.2581 2.00000
13 -8.8903 2.00000
14 -8.7176 2.00000
15 -8.3766 2.00000
16 -8.0850 2.00000
17 -7.8049 2.00000
18 -7.7284 2.00000
19 -7.2632 2.00000
20 -6.8639 2.00000
21 -6.6876 2.00000
22 -6.5059 2.00001
23 -6.2777 2.00330
24 -6.0045 2.05969
25 -5.9373 1.93178
26 -0.0280 0.00000
27 0.1097 0.00000
28 0.4763 0.00000
29 0.7545 0.00000
30 0.8990 0.00000
31 1.0517 0.00000
32 1.1395 0.00000
33 1.2045 0.00000
34 1.2465 0.00000
35 1.4344 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
13.703 -16.792 -0.028 -0.024 0.006 0.035 0.030 -0.007
-16.792 20.607 0.036 0.030 -0.007 -0.045 -0.038 0.009
-0.028 0.036 -10.279 0.012 -0.055 12.702 -0.016 0.074
-0.024 0.030 0.012 -10.264 0.044 -0.016 12.682 -0.059
0.006 -0.007 -0.055 0.044 -10.384 0.074 -0.059 12.842
0.035 -0.045 12.702 -0.016 0.074 -15.617 0.022 -0.099
0.030 -0.038 -0.016 12.682 -0.059 0.022 -15.589 0.079
-0.007 0.009 0.074 -0.059 12.842 -0.099 0.079 -15.804
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.097 0.083 -0.026 0.039 0.033 -0.010
0.579 0.140 0.091 0.076 -0.017 0.018 0.015 -0.004
0.097 0.091 2.276 -0.025 0.109 0.285 -0.016 0.076
0.083 0.076 -0.025 2.255 -0.089 -0.016 0.265 -0.060
-0.026 -0.017 0.109 -0.089 2.499 0.076 -0.060 0.430
0.039 0.018 0.285 -0.016 0.076 0.040 -0.005 0.022
0.033 0.015 -0.016 0.265 -0.060 -0.005 0.036 -0.017
-0.010 -0.004 0.076 -0.060 0.430 0.022 -0.017 0.082
------------------------ 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 692.12881 934.39356 -743.37586 -65.57144 -50.28489 -368.73937
Hartree 1351.99717 1386.16823 117.14573 -42.92032 -28.37003 -242.29366
E(xc) -203.43003 -202.91395 -203.72372 -0.04039 -0.04570 -0.36903
Local -2623.43362 -2881.50837 40.53980 106.42221 74.92319 593.33590
n-local 16.26956 15.79697 17.24390 0.32278 -0.73297 -0.73999
augment 7.28010 6.92867 7.32708 0.01977 0.29475 0.98974
Kinetic 746.19307 727.71408 751.99476 1.14871 3.88724 18.38793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4618999 -5.8877475 -5.3152535 -0.6186744 -0.3284159 0.5715072
in kB -8.7509322 -9.4332155 -8.5159786 -0.9912261 -0.5261805 0.9156558
external PRESSURE = -8.9000421 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
-----------------------------------------------------------------------------------------------
-.498E+02 0.158E+03 0.790E+02 0.522E+02 -.170E+03 -.886E+02 -.173E+01 0.116E+02 0.941E+01 -.254E-03 -.387E-03 0.173E-03
-.921E+02 -.673E+02 -.556E+02 0.877E+02 0.667E+02 0.766E+02 0.468E+01 -.117E+00 -.212E+02 0.190E-03 -.267E-03 0.615E-03
0.104E+03 0.626E+02 -.106E+03 -.111E+03 -.647E+02 0.114E+03 0.683E+01 0.270E+01 -.728E+01 0.262E-03 -.114E-02 0.255E-03
0.154E+03 -.127E+03 0.670E+02 -.192E+03 0.136E+03 -.648E+02 0.389E+02 -.982E+01 -.308E+01 0.724E-03 0.101E-04 -.161E-03
0.761E+02 0.162E+03 -.674E+01 -.779E+02 -.164E+03 0.681E+01 0.141E+01 0.227E+01 -.271E-01 -.318E-04 -.184E-03 0.286E-03
-.148E+03 0.648E+02 0.585E+02 0.151E+03 -.662E+02 -.597E+02 -.380E+01 0.189E+01 0.142E+01 -.754E-04 0.269E-03 0.224E-03
0.288E+02 -.716E+02 -.139E+03 -.277E+02 0.751E+02 0.141E+03 -.915E+00 -.359E+01 -.222E+01 0.175E-03 -.701E-03 0.330E-03
-.376E+02 -.144E+03 0.609E+02 0.367E+02 0.146E+03 -.616E+02 0.101E+01 -.228E+01 0.279E+00 -.221E-04 -.403E-03 0.197E-03
0.289E+01 0.399E+02 -.334E+02 -.259E+01 -.420E+02 0.356E+02 -.249E+00 0.217E+01 -.224E+01 0.268E-05 -.124E-05 0.338E-04
0.322E+02 0.279E+02 0.322E+02 -.340E+02 -.289E+02 -.344E+02 0.190E+01 0.101E+01 0.225E+01 0.845E-04 -.607E-05 0.694E-04
-.232E+02 0.976E+01 0.478E+02 0.239E+02 -.986E+01 -.506E+02 -.818E+00 0.125E+00 0.300E+01 -.121E-04 -.212E-04 -.187E-04
-.402E+02 0.229E+02 -.207E+02 0.424E+02 -.241E+02 0.226E+02 -.227E+01 0.123E+01 -.187E+01 -.252E-04 0.370E-04 0.410E-04
0.287E+02 -.807E+01 -.439E+02 -.306E+02 0.818E+01 0.460E+02 0.201E+01 -.115E+00 -.240E+01 -.760E-04 -.559E-04 0.137E-03
-.216E+02 -.289E+02 -.326E+02 0.240E+02 0.300E+02 0.333E+02 -.266E+01 -.138E+01 -.621E+00 0.156E-03 0.482E-04 0.784E-04
0.285E+01 -.359E+02 -.199E+02 -.408E+01 0.378E+02 0.220E+02 0.130E+01 -.185E+01 -.217E+01 -.155E-04 0.621E-04 0.288E-04
0.122E+02 -.157E+02 0.414E+02 -.136E+02 0.157E+02 -.434E+02 0.166E+01 0.146E+00 0.233E+01 -.124E-04 0.587E-05 -.306E-04
-.323E+02 -.233E+02 0.146E+02 0.343E+02 0.240E+02 -.152E+02 -.266E+01 -.971E+00 0.690E+00 -.462E-04 -.316E-04 -.354E-05
-.371E+02 -.286E+02 0.756E+02 0.405E+02 0.296E+02 -.797E+02 -.462E+01 -.107E+01 0.528E+01 0.284E-03 0.348E-04 -.257E-03
-----------------------------------------------------------------------------------------------
-.400E+02 -.191E+01 0.184E+02 0.114E-12 0.131E-12 0.000E+00 0.400E+02 0.193E+01 -.184E+02 0.131E-02 -.274E-02 0.200E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71379 2.57671 4.91577 0.620318 0.165024 -0.230400
5.80603 5.04902 5.17593 0.323178 -0.704136 -0.203418
2.64339 3.64372 6.25096 -0.262094 0.572417 0.228266
1.63818 6.03566 5.28421 1.304835 -0.133159 -0.892723
3.25673 2.29244 5.58946 -0.386730 -0.107689 0.045031
6.08656 3.46542 4.71636 -0.303609 0.482467 0.161040
2.33970 5.24704 6.58305 0.204434 -0.101945 -0.003082
5.75801 6.57832 4.54667 0.154796 0.038331 -0.416763
3.38627 1.25467 6.65784 0.058209 0.074957 -0.054511
2.34783 1.80720 4.50313 0.076848 0.046708 0.073167
6.47752 3.41491 3.26916 -0.084563 0.015808 0.161850
7.14711 2.89291 5.59002 -0.031168 0.060617 -0.006625
1.36826 5.30191 7.72587 0.131208 0.001070 -0.333196
3.65168 5.92400 6.89221 -0.331136 -0.262419 0.034247
5.13989 7.47078 5.57195 0.076127 -0.007923 -0.096361
4.86005 6.51105 3.31193 0.309499 0.183322 0.321880
7.15642 7.08749 4.17483 -0.621629 -0.243748 0.120672
2.32345 6.17194 4.55120 -1.238522 -0.079702 1.090927
-----------------------------------------------------------------------------------
total drift: 0.002119 0.018051 0.009427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2392187807 eV
energy without entropy= -90.2655275285 energy(sigma->0) = -90.24798836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.004 4.219
2 1.237 2.954 0.005 4.196
3 1.231 2.980 0.004 4.215
4 1.252 2.904 0.010 4.166
5 0.669 0.960 0.321 1.950
6 0.669 0.937 0.290 1.896
7 0.671 0.937 0.280 1.888
8 0.685 0.957 0.195 1.836
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.150
16 0.147 0.001 0.000 0.148
17 0.145 0.001 0.000 0.146
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.14 15.62 1.11 25.87
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.635
User time (sec): 161.816
System time (sec): 0.820
Elapsed time (sec): 162.787
Maximum memory used (kb): 887852.
Average memory used (kb): N/A
Minor page faults: 146597
Major page faults: 0
Voluntary context switches: 3009