iterations/neb0_image05_iter236_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 07:30:41
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 0.473 0.254 0.491- 6 1.63 5 1.65
2 0.573 0.503 0.509- 6 1.64 8 1.65
3 0.272 0.366 0.630- 5 1.63 7 1.64
4 0.175 0.604 0.530- 18 0.97 7 1.66
5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.606 0.346 0.470- 12 1.49 11 1.50 1 1.63 2 1.64
7 0.237 0.523 0.661- 13 1.47 14 1.48 3 1.64 4 1.66
8 0.571 0.657 0.450- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.338 0.123 0.664- 5 1.49
10 0.231 0.184 0.454- 5 1.49
11 0.648 0.335 0.327- 6 1.50
12 0.713 0.294 0.559- 6 1.49
13 0.137 0.527 0.769- 7 1.47
14 0.363 0.592 0.695- 7 1.48
15 0.500 0.745 0.548- 8 1.49
16 0.493 0.655 0.322- 8 1.50
17 0.710 0.707 0.428- 8 1.50
18 0.243 0.628 0.464- 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)
0.473410690 0.253651410 0.491241760
0.573203340 0.502682360 0.509146430
0.271653930 0.365682390 0.630222280
0.175122950 0.604254300 0.530193260
0.325698590 0.229203990 0.559925460
0.606235490 0.346492530 0.469889230
0.236766380 0.523395680 0.660802060
0.570886520 0.657106560 0.450180040
0.338190590 0.123059890 0.663607540
0.231245510 0.183963740 0.453624850
0.648015760 0.335318030 0.326741080
0.713247260 0.293979700 0.559430230
0.137054620 0.526884570 0.769364370
0.363269120 0.591944480 0.694685890
0.500397010 0.744718920 0.547559470
0.492896210 0.655026760 0.322430420
0.710199290 0.707417890 0.427870280
0.242592760 0.627734850 0.464143550
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)
0.47341069 0.25365141 0.49124176
0.57320334 0.50268236 0.50914643
0.27165393 0.36568239 0.63022228
0.17512295 0.60425430 0.53019326
0.32569859 0.22920399 0.55992546
0.60623549 0.34649253 0.46988923
0.23676638 0.52339568 0.66080206
0.57088652 0.65710656 0.45018004
0.33819059 0.12305989 0.66360754
0.23124551 0.18396374 0.45362485
0.64801576 0.33531803 0.32674108
0.71324726 0.29397970 0.55943023
0.13705462 0.52688457 0.76936437
0.36326912 0.59194448 0.69468589
0.50039701 0.74471892 0.54755947
0.49289621 0.65502676 0.32243042
0.71019929 0.70741789 0.42787028
0.24259276 0.62773485 0.46414355
position of ions in cartesian coordinates (Angst):
4.73410690 2.53651410 4.91241760
5.73203340 5.02682360 5.09146430
2.71653930 3.65682390 6.30222280
1.75122950 6.04254300 5.30193260
3.25698590 2.29203990 5.59925460
6.06235490 3.46492530 4.69889230
2.36766380 5.23395680 6.60802060
5.70886520 6.57106560 4.50180040
3.38190590 1.23059890 6.63607540
2.31245510 1.83963740 4.53624850
6.48015760 3.35318030 3.26741080
7.13247260 2.93979700 5.59430230
1.37054620 5.26884570 7.69364370
3.63269120 5.91944480 6.94685890
5.00397010 7.44718920 5.47559470
4.92896210 6.55026760 3.22430420
7.10199290 7.07417890 4.27870280
2.42592760 6.27734850 4.64143550
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4065 (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) : 0.3682321E+03 (-0.1430474E+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 = 917.91214157
-Hartree energ DENC = -2712.15249935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92423766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00159577
eigenvalues EBANDS = -270.17820875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.23208489 eV
energy without entropy = 368.23048912 energy(sigma->0) = 368.23155297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642603E+03 (-0.3494398E+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 = 917.91214157
-Hartree energ DENC = -2712.15249935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92423766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00168567
eigenvalues EBANDS = -634.43856566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.97181788 eV
energy without entropy = 3.97013222 energy(sigma->0) = 3.97125599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9958028E+02 (-0.9923876E+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 = 917.91214157
-Hartree energ DENC = -2712.15249935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92423766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01384676
eigenvalues EBANDS = -734.03100324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60845860 eV
energy without entropy = -95.62230537 energy(sigma->0) = -95.61307419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4518394E+01 (-0.4507275E+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 = 917.91214157
-Hartree energ DENC = -2712.15249935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92423766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01506818
eigenvalues EBANDS = -738.55061830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12685225 eV
energy without entropy = -100.14192043 energy(sigma->0) = -100.13187498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8871840E-01 (-0.8867537E-01)
number of electron 49.9999938 magnetization
augmentation part 2.6722701 magnetization
Broyden mixing:
rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2712.15249935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92423766
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491434
eigenvalues EBANDS = -738.63918287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21557065 eV
energy without entropy = -100.23048500 energy(sigma->0) = -100.22054210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8611924E+01 (-0.3112211E+01)
number of electron 49.9999946 magnetization
augmentation part 2.1064865 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13026E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1674
1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2814.83248362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67792953
PAW double counting = 3107.44295809 -3045.85478926
entropy T*S EENTRO = 0.01857124
eigenvalues EBANDS = -632.60312575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60364702 eV
energy without entropy = -91.62221825 energy(sigma->0) = -91.60983743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8286325E+00 (-0.1751031E+00)
number of electron 49.9999946 magnetization
augmentation part 2.0237142 magnetization
Broyden mixing:
rms(total) = 0.48228E+00 rms(broyden)= 0.48221E+00
rms(prec ) = 0.58805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
1.1306 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2840.70312188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75101775
PAW double counting = 4722.94715481 -4661.46022724
entropy T*S EENTRO = 0.01619104
eigenvalues EBANDS = -607.87332179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77501454 eV
energy without entropy = -90.79120558 energy(sigma->0) = -90.78041155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3780143E+00 (-0.5531722E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0457681 magnetization
Broyden mixing:
rms(total) = 0.16433E+00 rms(broyden)= 0.16431E+00
rms(prec ) = 0.22496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.1999 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2856.05679502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00796947
PAW double counting = 5454.72759374 -5393.25308664
entropy T*S EENTRO = 0.01494183
eigenvalues EBANDS = -593.38491637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39700023 eV
energy without entropy = -90.41194205 energy(sigma->0) = -90.40198084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8356427E-01 (-0.1287522E-01)
number of electron 49.9999946 magnetization
augmentation part 2.0488429 magnetization
Broyden mixing:
rms(total) = 0.42885E-01 rms(broyden)= 0.42862E-01
rms(prec ) = 0.85707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
2.3881 1.1059 1.1059 1.5211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2871.84918894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01567604
PAW double counting = 5759.91485264 -5698.50006077
entropy T*S EENTRO = 0.01511371
eigenvalues EBANDS = -578.45712141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31343596 eV
energy without entropy = -90.32854967 energy(sigma->0) = -90.31847386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6820149E-02 (-0.4556683E-02)
number of electron 49.9999946 magnetization
augmentation part 2.0382775 magnetization
Broyden mixing:
rms(total) = 0.31809E-01 rms(broyden)= 0.31792E-01
rms(prec ) = 0.55084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
2.2821 2.2821 0.9439 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2880.61469188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38246775
PAW double counting = 5797.77702039 -5736.37757195
entropy T*S EENTRO = 0.01587551
eigenvalues EBANDS = -570.03700840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30661581 eV
energy without entropy = -90.32249132 energy(sigma->0) = -90.31190764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3613978E-02 (-0.8054092E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0420435 magnetization
Broyden mixing:
rms(total) = 0.11927E-01 rms(broyden)= 0.11923E-01
rms(prec ) = 0.32301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5577
2.6575 2.0056 1.0009 1.2392 1.2215 1.2215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2881.41400502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31056006
PAW double counting = 5738.56564729 -5677.12895707
entropy T*S EENTRO = 0.01686076
eigenvalues EBANDS = -569.20762858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31022979 eV
energy without entropy = -90.32709055 energy(sigma->0) = -90.31585004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2411882E-02 (-0.6593103E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0451627 magnetization
Broyden mixing:
rms(total) = 0.13469E-01 rms(broyden)= 0.13461E-01
rms(prec ) = 0.24841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5020
2.6958 2.4985 0.9363 1.1090 1.1090 1.0829 1.0829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2884.18870417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39933376
PAW double counting = 5744.07477620 -5682.62973055
entropy T*S EENTRO = 0.01806258
eigenvalues EBANDS = -566.53367226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31264167 eV
energy without entropy = -90.33070425 energy(sigma->0) = -90.31866253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.2392949E-02 (-0.2137504E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0428332 magnetization
Broyden mixing:
rms(total) = 0.81659E-02 rms(broyden)= 0.81595E-02
rms(prec ) = 0.16717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6260
3.2508 2.5360 1.9378 0.9429 1.0744 1.0744 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2885.32243372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40136865
PAW double counting = 5730.49229987 -5669.04654555
entropy T*S EENTRO = 0.01950023
eigenvalues EBANDS = -565.40651687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31503462 eV
energy without entropy = -90.33453485 energy(sigma->0) = -90.32153470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3163800E-02 (-0.1509380E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0417712 magnetization
Broyden mixing:
rms(total) = 0.87919E-02 rms(broyden)= 0.87768E-02
rms(prec ) = 0.15020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5266
3.4034 2.4362 2.2326 0.9652 1.0946 1.0946 1.0275 1.0275 0.4578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2886.87984401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43513558
PAW double counting = 5738.76411986 -5677.31794409
entropy T*S EENTRO = 0.02245373
eigenvalues EBANDS = -563.88941226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31819842 eV
energy without entropy = -90.34065214 energy(sigma->0) = -90.32568299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4018285E-03 (-0.3870621E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0414291 magnetization
Broyden mixing:
rms(total) = 0.82357E-02 rms(broyden)= 0.82332E-02
rms(prec ) = 0.14693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4102
3.3929 2.3796 2.3080 0.9576 1.0974 1.0974 1.0451 1.0451 0.4799 0.2992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2886.98449693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43722235
PAW double counting = 5739.30292414 -5677.85707390
entropy T*S EENTRO = 0.02316038
eigenvalues EBANDS = -563.78762906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31860025 eV
energy without entropy = -90.34176063 energy(sigma->0) = -90.32632037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1335526E-03 (-0.2552731E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0414262 magnetization
Broyden mixing:
rms(total) = 0.82423E-02 rms(broyden)= 0.82423E-02
rms(prec ) = 0.14472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
3.4774 1.4073 2.3677 2.3677 1.0171 1.0171 1.1400 1.1400 1.0024 0.8206
0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2886.99328397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43853362
PAW double counting = 5739.72924063 -5678.28352175
entropy T*S EENTRO = 0.02289759
eigenvalues EBANDS = -563.77962558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31846669 eV
energy without entropy = -90.34136429 energy(sigma->0) = -90.32609922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1520035E-03 (-0.2254084E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0405774 magnetization
Broyden mixing:
rms(total) = 0.97815E-02 rms(broyden)= 0.97762E-02
rms(prec ) = 0.14549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
3.7433 4.3806 2.4081 2.4081 1.0502 1.0502 1.1664 1.1664 1.0906 0.8626
0.8158 0.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.19271576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44898489
PAW double counting = 5740.52687140 -5679.08491929
entropy T*S EENTRO = 0.02084332
eigenvalues EBANDS = -563.58497602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31861870 eV
energy without entropy = -90.33946202 energy(sigma->0) = -90.32556647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.5990849E-03 (-0.7902268E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0400837 magnetization
Broyden mixing:
rms(total) = 0.97794E-02 rms(broyden)= 0.97648E-02
rms(prec ) = 0.13058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6162
3.9825 4.3751 2.4471 2.3670 1.0436 1.0436 1.1586 1.1586 1.1046 0.8802
0.7407 0.4325 0.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.39430253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45395865
PAW double counting = 5736.67060392 -5675.22978658
entropy T*S EENTRO = 0.01731564
eigenvalues EBANDS = -563.38429965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31921778 eV
energy without entropy = -90.33653342 energy(sigma->0) = -90.32498966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5946200E-03 (-0.8121863E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0411303 magnetization
Broyden mixing:
rms(total) = 0.74765E-02 rms(broyden)= 0.74716E-02
rms(prec ) = 0.10592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
4.1946 4.3888 2.4138 2.4138 1.0382 1.0382 1.1640 1.1640 1.0963 0.8704
0.7881 0.3966 0.4764 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.26964061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44595159
PAW double counting = 5733.32345755 -5671.88065387
entropy T*S EENTRO = 0.01595742
eigenvalues EBANDS = -563.50217725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31981240 eV
energy without entropy = -90.33576982 energy(sigma->0) = -90.32513154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6788576E-03 (-0.1360270E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0411366 magnetization
Broyden mixing:
rms(total) = 0.75911E-02 rms(broyden)= 0.75880E-02
rms(prec ) = 0.10737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8478
6.9701 4.4428 2.4372 2.4372 1.5503 1.5503 1.0370 1.0370 1.1682 1.1682
1.0495 0.8798 0.8008 0.8008 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.31656937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44870215
PAW double counting = 5735.48726820 -5674.04531730
entropy T*S EENTRO = 0.01457382
eigenvalues EBANDS = -563.45644151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32049126 eV
energy without entropy = -90.33506507 energy(sigma->0) = -90.32534920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1843255E-02 (-0.1868260E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0412252 magnetization
Broyden mixing:
rms(total) = 0.12388E-01 rms(broyden)= 0.12384E-01
rms(prec ) = 0.18657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.5472 5.0981 2.6351 2.3832 1.0981 1.5126 1.5126 1.1592 1.1592 1.1880
0.9165 1.0222 1.0222 0.9329 0.9329 0.3881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.25449182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44863105
PAW double counting = 5736.05599166 -5674.61491173
entropy T*S EENTRO = 0.01224110
eigenvalues EBANDS = -563.51708754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32233451 eV
energy without entropy = -90.33457562 energy(sigma->0) = -90.32641488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 737
total energy-change (2. order) :-0.7386854E-03 (-0.3349516E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0421234 magnetization
Broyden mixing:
rms(total) = 0.53344E-02 rms(broyden)= 0.53167E-02
rms(prec ) = 0.81944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
5.6702 2.5590 2.5590 2.7996 2.1539 2.1539 1.1677 1.1677 1.1267 1.1267
1.1184 1.1184 0.9407 0.8039 0.8039 0.5813 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.18614388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42383810
PAW double counting = 5735.28621030 -5673.83720560
entropy T*S EENTRO = 0.01639421
eigenvalues EBANDS = -563.57345909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32307320 eV
energy without entropy = -90.33946740 energy(sigma->0) = -90.32853793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2034635E-03 (-0.3189831E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0441537 magnetization
Broyden mixing:
rms(total) = 0.80073E-02 rms(broyden)= 0.79976E-02
rms(prec ) = 0.10623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6331
5.9651 2.7312 2.7312 2.9558 2.3940 1.8556 1.1487 1.1487 1.1382 1.1382
0.8823 0.8823 0.9271 0.9104 0.9104 0.6849 0.3882 0.6032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.20119884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41996101
PAW double counting = 5732.77641665 -5671.32627753
entropy T*S EENTRO = 0.01859997
eigenvalues EBANDS = -563.55807067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32327666 eV
energy without entropy = -90.34187663 energy(sigma->0) = -90.32947665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1434318E-03 (-0.3753030E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0437704 magnetization
Broyden mixing:
rms(total) = 0.67893E-02 rms(broyden)= 0.67846E-02
rms(prec ) = 0.97917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
6.0995 2.8956 2.8956 3.0141 2.4336 1.8746 1.0420 1.0420 1.1649 1.1649
1.0377 1.0377 1.0491 0.9431 0.8088 0.6337 0.6337 0.6421 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.26849150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42237897
PAW double counting = 5733.68186369 -5672.23252666
entropy T*S EENTRO = 0.01989260
eigenvalues EBANDS = -563.49354310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32313323 eV
energy without entropy = -90.34302583 energy(sigma->0) = -90.32976410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2616904E-03 (-0.1734509E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0435572 magnetization
Broyden mixing:
rms(total) = 0.72719E-02 rms(broyden)= 0.72600E-02
rms(prec ) = 0.11800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6319
6.4172 3.0239 3.0239 3.0292 2.3398 2.0425 1.1286 1.1286 1.0040 1.0040
1.1560 1.1127 1.1127 0.9487 0.9487 0.9081 0.6529 0.6529 0.6161 0.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.33069741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42344660
PAW double counting = 5733.90200522 -5672.45270467
entropy T*S EENTRO = 0.02227663
eigenvalues EBANDS = -563.43449069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32287154 eV
energy without entropy = -90.34514817 energy(sigma->0) = -90.33029708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9265807E-03 (-0.6676650E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0431251 magnetization
Broyden mixing:
rms(total) = 0.10162E-01 rms(broyden)= 0.10140E-01
rms(prec ) = 0.16775E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
6.4239 3.0165 3.0165 3.0319 2.3402 2.0462 1.1381 1.1381 1.0079 1.0079
1.1600 1.1113 1.1113 0.9460 0.9460 0.9067 0.6467 0.6467 0.6309 0.3882
0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.43987395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42596678
PAW double counting = 5734.72648729 -5673.27794316
entropy T*S EENTRO = 0.02583701
eigenvalues EBANDS = -563.32971169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32194496 eV
energy without entropy = -90.34778197 energy(sigma->0) = -90.33055730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.8857461E-04 (-0.5836406E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0428839 magnetization
Broyden mixing:
rms(total) = 0.90653E-02 rms(broyden)= 0.90643E-02
rms(prec ) = 0.15452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5111
6.4746 3.0002 3.0002 3.0676 2.4510 2.0194 1.1167 1.1167 1.0421 1.0421
1.2436 1.0943 1.0943 0.9118 0.9272 0.9272 0.6569 0.6250 0.6250 0.3882
0.2458 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.43728090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42597559
PAW double counting = 5734.75011706 -5673.30155053
entropy T*S EENTRO = 0.02574735
eigenvalues EBANDS = -563.33233486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32203353 eV
energy without entropy = -90.34778088 energy(sigma->0) = -90.33061598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2093431E-03 (-0.9580381E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0428648 magnetization
Broyden mixing:
rms(total) = 0.87641E-02 rms(broyden)= 0.87639E-02
rms(prec ) = 0.15024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5253
6.5442 3.0133 3.0133 3.1144 2.4079 2.0993 1.1624 1.1624 0.6753 1.3571
1.1184 1.1184 1.0504 1.0504 1.0184 1.0184 0.9137 0.6707 0.6707 0.5255
0.5255 0.3887 0.4637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.43977653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42669900
PAW double counting = 5735.59381665 -5674.14537734
entropy T*S EENTRO = 0.02535174
eigenvalues EBANDS = -563.33024917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32224288 eV
energy without entropy = -90.34759462 energy(sigma->0) = -90.33069346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.1748626E-03 (-0.1795827E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0428847 magnetization
Broyden mixing:
rms(total) = 0.99437E-02 rms(broyden)= 0.99432E-02
rms(prec ) = 0.16050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5216
6.6082 2.9914 2.9914 3.2622 2.4508 2.1481 1.2826 1.2826 0.8879 1.3931
1.1578 1.1578 1.0996 1.0996 0.9818 0.9818 0.9219 0.6945 0.6487 0.6487
0.5500 0.5500 0.3880 0.3392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.42145424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42556339
PAW double counting = 5735.24246114 -5673.79406080
entropy T*S EENTRO = 0.02514048
eigenvalues EBANDS = -563.34736048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32241774 eV
energy without entropy = -90.34755822 energy(sigma->0) = -90.33079790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.4344659E-03 (-0.2876814E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0432386 magnetization
Broyden mixing:
rms(total) = 0.13243E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.18469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5310
6.7481 2.9664 2.9664 3.4575 2.5453 2.0776 1.0558 1.3725 1.3725 1.4507
1.1986 1.1986 1.1232 1.1232 0.9215 0.9203 0.9203 0.7782 0.7782 0.7245
0.7245 0.5463 0.5463 0.3869 0.3723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.37722023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42366093
PAW double counting = 5735.27555332 -5673.82724719
entropy T*S EENTRO = 0.02430940
eigenvalues EBANDS = -563.38920120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32285221 eV
energy without entropy = -90.34716160 energy(sigma->0) = -90.33095534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.4233661E-03 (-0.1943436E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0433657 magnetization
Broyden mixing:
rms(total) = 0.14401E-01 rms(broyden)= 0.14398E-01
rms(prec ) = 0.18498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
6.7178 2.9565 2.9565 3.5013 2.5525 2.0850 1.1042 1.4060 1.4060 1.4845
1.1946 1.1946 1.1167 1.1167 0.8479 0.8479 0.9218 0.9104 0.9104 0.7224
0.7224 0.5523 0.5523 0.3868 0.3736 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.35684067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42377711
PAW double counting = 5736.14314521 -5674.69539145
entropy T*S EENTRO = 0.02282412
eigenvalues EBANDS = -563.40808266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32327557 eV
energy without entropy = -90.34609969 energy(sigma->0) = -90.33088361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2779815E-03 (-0.2088374E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0434208 magnetization
Broyden mixing:
rms(total) = 0.16523E-01 rms(broyden)= 0.16521E-01
rms(prec ) = 0.19992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
6.7442 2.9620 2.9620 3.5755 2.5425 2.1387 1.2058 1.5277 1.5277 1.5642
1.1819 1.1819 0.9413 0.9413 1.1205 1.1205 0.9170 0.8780 0.8780 0.7642
0.7642 0.5519 0.5519 0.4614 0.4614 0.3873 0.3667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.33702435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42348158
PAW double counting = 5736.63635598 -5675.18885992
entropy T*S EENTRO = 0.02171662
eigenvalues EBANDS = -563.42651623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32355355 eV
energy without entropy = -90.34527017 energy(sigma->0) = -90.33079243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4742675E-03 (-0.2333822E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0435391 magnetization
Broyden mixing:
rms(total) = 0.18826E-01 rms(broyden)= 0.18821E-01
rms(prec ) = 0.21355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4644
6.8377 3.6132 2.9362 2.9362 2.5689 1.2463 2.0681 1.5160 1.5160 1.5930
1.0253 1.0253 1.1601 1.1601 1.1240 1.1240 0.9237 0.8559 0.8559 0.7522
0.7522 0.6073 0.6073 0.5275 0.5275 0.3889 0.4052 0.3481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.28103650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42217876
PAW double counting = 5736.48302028 -5675.03550709
entropy T*S EENTRO = 0.01916490
eigenvalues EBANDS = -563.47914095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32402782 eV
energy without entropy = -90.34319272 energy(sigma->0) = -90.33041612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1787265E-03 (-0.3710265E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0435271 magnetization
Broyden mixing:
rms(total) = 0.20476E-01 rms(broyden)= 0.20475E-01
rms(prec ) = 0.23424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4525
6.8385 3.6288 2.9981 2.9981 2.5610 2.0967 1.3023 1.5936 1.5936 1.6217
1.1617 1.1617 1.1474 1.1474 1.1274 1.1274 0.9217 0.8636 0.8636 0.7478
0.7478 0.6982 0.6982 0.5453 0.5453 0.3871 0.3698 0.3144 0.3144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.27541135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42246830
PAW double counting = 5736.40605153 -5674.95837781
entropy T*S EENTRO = 0.01840348
eigenvalues EBANDS = -563.48463345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32420655 eV
energy without entropy = -90.34261002 energy(sigma->0) = -90.33034104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1875642E-03 (-0.8493112E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0435742 magnetization
Broyden mixing:
rms(total) = 0.20500E-01 rms(broyden)= 0.20499E-01
rms(prec ) = 0.23188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4078
6.8427 3.6297 2.9932 2.9932 2.5615 2.0912 1.3091 1.5911 1.5911 1.6201
1.1677 1.1677 1.1493 1.1493 1.1295 1.1295 0.9219 0.8649 0.8649 0.7495
0.7495 0.6986 0.6986 0.5404 0.5404 0.3867 0.3744 0.1899 0.2692 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.24117711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42196963
PAW double counting = 5736.26944825 -5674.82152744
entropy T*S EENTRO = 0.01678585
eigenvalues EBANDS = -563.51718604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32439411 eV
energy without entropy = -90.34117996 energy(sigma->0) = -90.32998939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2600762E-04 (-0.1105291E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0435669 magnetization
Broyden mixing:
rms(total) = 0.21407E-01 rms(broyden)= 0.21407E-01
rms(prec ) = 0.24327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
6.8467 3.6296 3.0044 3.0044 2.5572 2.1045 1.6038 1.6038 1.2604 1.6310
1.1586 1.1586 1.1436 1.1436 1.1270 1.1270 0.5048 0.9174 0.8705 0.8705
0.7556 0.7556 0.6997 0.6997 0.5496 0.5496 0.1375 0.3872 0.3674 0.3324
0.3324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.23943735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42197254
PAW double counting = 5736.22927572 -5674.78133274
entropy T*S EENTRO = 0.01668521
eigenvalues EBANDS = -563.51887626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32442012 eV
energy without entropy = -90.34110533 energy(sigma->0) = -90.32998185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) : 0.4959884E-04 (-0.3074792E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0435811 magnetization
Broyden mixing:
rms(total) = 0.23358E-01 rms(broyden)= 0.23358E-01
rms(prec ) = 0.26547E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
6.8768 2.9822 2.9822 3.6518 2.5504 1.3854 1.5711 1.5711 2.1892 1.2601
1.2601 1.6380 1.1541 1.1541 0.9960 0.9960 1.1229 1.1229 0.9018 0.8881
0.8881 0.7626 0.7626 0.6544 0.6544 0.5524 0.5524 0.1378 0.3874 0.3650
0.3608 0.3608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.25795407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42206517
PAW double counting = 5736.29782319 -5674.85014538
entropy T*S EENTRO = 0.01766984
eigenvalues EBANDS = -563.50112204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32437052 eV
energy without entropy = -90.34204036 energy(sigma->0) = -90.33026047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.9513484E-04 (-0.5335838E-05)
number of electron 49.9999946 magnetization
augmentation part 2.0435171 magnetization
Broyden mixing:
rms(total) = 0.20895E-01 rms(broyden)= 0.20894E-01
rms(prec ) = 0.23657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
6.9267 2.9180 2.9180 3.6483 1.9643 1.9643 2.5658 1.4549 2.1617 1.5425
1.5425 1.6324 1.2460 1.2460 1.0935 1.0935 1.1248 1.1248 0.9090 0.8950
0.8950 0.7811 0.7811 0.7003 0.7003 0.5541 0.5541 0.5397 0.1385 0.3875
0.3641 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.23790633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42247531
PAW double counting = 5736.42838209 -5674.98061677
entropy T*S EENTRO = 0.01611777
eigenvalues EBANDS = -563.52021050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32446565 eV
energy without entropy = -90.34058343 energy(sigma->0) = -90.32983825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2458771E-04 (-0.1871997E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0432979 magnetization
Broyden mixing:
rms(total) = 0.17529E-01 rms(broyden)= 0.17529E-01
rms(prec ) = 0.19933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
6.6954 7.2893 3.8276 2.2350 2.2350 1.9447 1.5491 2.4401 2.4401 1.5833
1.5833 1.5680 1.5680 1.6529 1.0311 1.0311 1.0861 1.0861 0.8694 0.8694
0.9318 0.9112 0.8243 0.8243 0.6466 0.6466 0.5619 0.5619 0.5765 0.1386
0.3874 0.3647 0.3640 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.23356577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42359807
PAW double counting = 5736.59742101 -5675.14994164
entropy T*S EENTRO = 0.01516116
eigenvalues EBANDS = -563.52445585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32449024 eV
energy without entropy = -90.33965141 energy(sigma->0) = -90.32954396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9744652E-03 (-0.1515533E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0430238 magnetization
Broyden mixing:
rms(total) = 0.10646E-01 rms(broyden)= 0.10640E-01
rms(prec ) = 0.15607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5179
7.0561 7.2885 3.8290 2.2264 2.2264 1.9310 2.4445 2.4445 1.5526 1.5745
1.5745 1.5804 1.5804 1.6342 1.0375 1.0375 1.0841 1.0841 0.8659 0.8659
0.9213 0.9213 0.8283 0.8283 0.6420 0.6420 0.5623 0.5623 0.5623 0.1197
0.1386 0.3874 0.3648 0.3640 0.3640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.14175997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42524759
PAW double counting = 5736.69027015 -5675.24232951
entropy T*S EENTRO = 0.01244237
eigenvalues EBANDS = -563.61662810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32546471 eV
energy without entropy = -90.33790707 energy(sigma->0) = -90.32961216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8410211E-03 (-0.2035482E-03)
number of electron 49.9999946 magnetization
augmentation part 2.0428141 magnetization
Broyden mixing:
rms(total) = 0.14579E-01 rms(broyden)= 0.14578E-01
rms(prec ) = 0.21951E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
7.1030 7.3336 3.8410 2.2138 2.2138 1.9334 2.5075 1.5524 2.3447 1.5644
1.5644 1.6190 1.6190 1.6030 1.0263 1.0263 1.0691 1.0691 0.8559 0.8559
0.8820 0.8820 0.9278 0.8834 0.6399 0.6399 0.2394 0.2394 0.5555 0.5555
0.5473 0.1386 0.3874 0.3648 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.10761102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42532341
PAW double counting = 5736.34877724 -5674.90078523
entropy T*S EENTRO = 0.01211290
eigenvalues EBANDS = -563.65141579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32630573 eV
energy without entropy = -90.33841862 energy(sigma->0) = -90.33034336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1424954E-03 (-0.2837149E-04)
number of electron 49.9999946 magnetization
augmentation part 2.0429123 magnetization
Broyden mixing:
rms(total) = 0.16948E-01 rms(broyden)= 0.16948E-01
rms(prec ) = 0.24287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4471
7.1054 7.3346 3.8426 2.2141 2.2141 1.9333 1.5524 2.5102 2.3420 1.5644
1.5644 1.6184 1.6184 1.6043 1.0272 1.0272 1.0695 1.0695 0.8560 0.8560
0.8816 0.8816 0.9279 0.8814 0.6400 0.6400 0.0162 0.2381 0.2381 0.5560
0.5560 0.5442 0.1386 0.3874 0.3648 0.3639 0.3639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.10461879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42537247
PAW double counting = 5736.26482981 -5674.81690813
entropy T*S EENTRO = 0.01207982
eigenvalues EBANDS = -563.65449617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32644822 eV
energy without entropy = -90.33852804 energy(sigma->0) = -90.33047483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5823025E-05 (-0.7501423E-06)
number of electron 49.9999946 magnetization
augmentation part 2.0429123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.91214157
-Hartree energ DENC = -2887.10399769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42535506
PAW double counting = 5736.24547989 -5674.79755800
entropy T*S EENTRO = 0.01207741
eigenvalues EBANDS = -563.65510349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32645405 eV
energy without entropy = -90.33853146 energy(sigma->0) = -90.33047985
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.5673 2 -79.7501 3 -79.7000 4 -79.6858 5 -93.0317
6 -93.0736 7 -93.0077 8 -92.9235 9 -39.4587 10 -39.4668
11 -39.5756 12 -39.5103 13 -39.8421 14 -39.6288 15 -39.9268
16 -39.8932 17 -39.8667 18 -43.9925
E-fermi : -5.6362 XC(G=0): -2.6359 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2438 2.00000
2 -24.0291 2.00000
3 -23.6965 2.00000
4 -23.3085 2.00000
5 -14.0848 2.00000
6 -13.4753 2.00000
7 -12.5130 2.00000
8 -11.6409 2.00000
9 -10.5493 2.00000
10 -9.7347 2.00000
11 -9.6377 2.00000
12 -9.1994 2.00000
13 -8.8997 2.00000
14 -8.8052 2.00000
15 -8.4395 2.00000
16 -8.0856 2.00000
17 -7.8563 2.00000
18 -7.7847 2.00000
19 -7.2570 2.00000
20 -6.9142 2.00000
21 -6.8156 2.00000
22 -6.5833 2.00000
23 -6.2924 2.00004
24 -6.1667 2.00114
25 -5.8037 1.99799
26 -0.1583 0.00000
27 0.0947 0.00000
28 0.3653 0.00000
29 0.6202 0.00000
30 0.7056 0.00000
31 1.3094 0.00000
32 1.3878 0.00000
33 1.5799 0.00000
34 1.7053 0.00000
35 1.8766 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2443 2.00000
2 -24.0295 2.00000
3 -23.6970 2.00000
4 -23.3089 2.00000
5 -14.0850 2.00000
6 -13.4757 2.00000
7 -12.5137 2.00000
8 -11.6407 2.00000
9 -10.5504 2.00000
10 -9.7335 2.00000
11 -9.6367 2.00000
12 -9.1990 2.00000
13 -8.9048 2.00000
14 -8.8059 2.00000
15 -8.4402 2.00000
16 -8.0902 2.00000
17 -7.8536 2.00000
18 -7.7808 2.00000
19 -7.2597 2.00000
20 -6.9174 2.00000
21 -6.8162 2.00000
22 -6.5842 2.00000
23 -6.2921 2.00004
24 -6.1677 2.00111
25 -5.8063 2.00372
26 -0.0481 0.00000
27 0.2318 0.00000
28 0.3391 0.00000
29 0.5894 0.00000
30 0.8206 0.00000
31 0.9684 0.00000
32 1.2147 0.00000
33 1.5284 0.00000
34 1.6385 0.00000
35 1.7123 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2442 2.00000
2 -24.0296 2.00000
3 -23.6970 2.00000
4 -23.3090 2.00000
5 -14.0847 2.00000
6 -13.4757 2.00000
7 -12.5145 2.00000
8 -11.6412 2.00000
9 -10.5454 2.00000
10 -9.7340 2.00000
11 -9.6455 2.00000
12 -9.1987 2.00000
13 -8.8978 2.00000
14 -8.8042 2.00000
15 -8.4428 2.00000
16 -8.0926 2.00000
17 -7.8554 2.00000
18 -7.7839 2.00000
19 -7.2583 2.00000
20 -6.9098 2.00000
21 -6.8160 2.00000
22 -6.5847 2.00000
23 -6.2951 2.00003
24 -6.1660 2.00116
25 -5.8020 1.99407
26 -0.1361 0.00000
27 0.1462 0.00000
28 0.5703 0.00000
29 0.6084 0.00000
30 0.6206 0.00000
31 1.0637 0.00000
32 1.3425 0.00000
33 1.4673 0.00000
34 1.5833 0.00000
35 1.7998 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2442 2.00000
2 -24.0296 2.00000
3 -23.6970 2.00000
4 -23.3089 2.00000
5 -14.0851 2.00000
6 -13.4755 2.00000
7 -12.5135 2.00000
8 -11.6415 2.00000
9 -10.5496 2.00000
10 -9.7352 2.00000
11 -9.6380 2.00000
12 -9.1999 2.00000
13 -8.9001 2.00000
14 -8.8058 2.00000
15 -8.4400 2.00000
16 -8.0861 2.00000
17 -7.8568 2.00000
18 -7.7856 2.00000
19 -7.2575 2.00000
20 -6.9150 2.00000
21 -6.8162 2.00000
22 -6.5839 2.00000
23 -6.2935 2.00003
24 -6.1673 2.00112
25 -5.8047 2.00016
26 -0.1669 0.00000
27 0.0982 0.00000
28 0.5589 0.00000
29 0.6541 0.00000
30 0.7574 0.00000
31 0.9445 0.00000
32 1.3863 0.00000
33 1.5094 0.00000
34 1.6463 0.00000
35 1.7537 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2441 2.00000
2 -24.0295 2.00000
3 -23.6971 2.00000
4 -23.3090 2.00000
5 -14.0846 2.00000
6 -13.4758 2.00000
7 -12.5147 2.00000
8 -11.6405 2.00000
9 -10.5461 2.00000
10 -9.7322 2.00000
11 -9.6441 2.00000
12 -9.1979 2.00000
13 -8.9023 2.00000
14 -8.8045 2.00000
15 -8.4426 2.00000
16 -8.0969 2.00000
17 -7.8522 2.00000
18 -7.7794 2.00000
19 -7.2602 2.00000
20 -6.9119 2.00000
21 -6.8159 2.00000
22 -6.5848 2.00000
23 -6.2943 2.00003
24 -6.1657 2.00117
25 -5.8040 1.99881
26 -0.0109 0.00000
27 0.2110 0.00000
28 0.5199 0.00000
29 0.6476 0.00000
30 0.7367 0.00000
31 1.0388 0.00000
32 1.2128 0.00000
33 1.2994 0.00000
34 1.4065 0.00000
35 1.5628 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2441 2.00000
2 -24.0296 2.00000
3 -23.6970 2.00000
4 -23.3090 2.00000
5 -14.0847 2.00000
6 -13.4757 2.00000
7 -12.5145 2.00000
8 -11.6413 2.00000
9 -10.5452 2.00000
10 -9.7340 2.00000
11 -9.6454 2.00000
12 -9.1987 2.00000
13 -8.8978 2.00000
14 -8.8042 2.00000
15 -8.4429 2.00000
16 -8.0925 2.00000
17 -7.8554 2.00000
18 -7.7838 2.00000
19 -7.2582 2.00000
20 -6.9098 2.00000
21 -6.8158 2.00000
22 -6.5847 2.00000
23 -6.2955 2.00003
24 -6.1656 2.00117
25 -5.8021 1.99435
26 -0.1481 0.00000
27 0.1383 0.00000
28 0.6024 0.00000
29 0.7505 0.00000
30 0.8548 0.00000
31 1.0219 0.00000
32 1.1005 0.00000
33 1.3608 0.00000
34 1.4354 0.00000
35 1.6265 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2441 2.00000
2 -24.0296 2.00000
3 -23.6969 2.00000
4 -23.3090 2.00000
5 -14.0850 2.00000
6 -13.4757 2.00000
7 -12.5136 2.00000
8 -11.6407 2.00000
9 -10.5503 2.00000
10 -9.7335 2.00000
11 -9.6367 2.00000
12 -9.1991 2.00000
13 -8.9047 2.00000
14 -8.8059 2.00000
15 -8.4400 2.00000
16 -8.0902 2.00000
17 -7.8536 2.00000
18 -7.7808 2.00000
19 -7.2595 2.00000
20 -6.9174 2.00000
21 -6.8160 2.00000
22 -6.5844 2.00000
23 -6.2927 2.00004
24 -6.1668 2.00114
25 -5.8064 2.00384
26 -0.0563 0.00000
27 0.1820 0.00000
28 0.5137 0.00000
29 0.6093 0.00000
30 0.9326 0.00000
31 1.0191 0.00000
32 1.1015 0.00000
33 1.3547 0.00000
34 1.5234 0.00000
35 1.6541 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2437 2.00000
2 -24.0291 2.00000
3 -23.6966 2.00000
4 -23.3086 2.00000
5 -14.0845 2.00000
6 -13.4756 2.00000
7 -12.5145 2.00000
8 -11.6401 2.00000
9 -10.5456 2.00000
10 -9.7320 2.00000
11 -9.6437 2.00000
12 -9.1976 2.00000
13 -8.9021 2.00000
14 -8.8040 2.00000
15 -8.4425 2.00000
16 -8.0965 2.00000
17 -7.8516 2.00000
18 -7.7789 2.00000
19 -7.2595 2.00000
20 -6.9116 2.00000
21 -6.8150 2.00000
22 -6.5843 2.00000
23 -6.2940 2.00003
24 -6.1648 2.00120
25 -5.8035 1.99758
26 -0.0209 0.00000
27 0.1813 0.00000
28 0.5584 0.00000
29 0.7719 0.00000
30 0.9362 0.00000
31 1.0724 0.00000
32 1.1431 0.00000
33 1.2447 0.00000
34 1.2853 0.00000
35 1.5485 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
13.662 -16.739 -0.034 -0.022 0.005 0.042 0.028 -0.006
-16.739 20.538 0.043 0.028 -0.007 -0.054 -0.035 0.008
-0.034 0.043 -10.230 0.011 -0.055 12.633 -0.014 0.073
-0.022 0.028 0.011 -10.208 0.046 -0.014 12.604 -0.061
0.005 -0.007 -0.055 0.046 -10.328 0.073 -0.061 12.764
0.042 -0.054 12.633 -0.014 0.073 -15.518 0.019 -0.098
0.028 -0.035 -0.014 12.604 -0.061 0.019 -15.479 0.082
-0.006 0.008 0.073 -0.061 12.764 -0.098 0.082 -15.695
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.119 0.076 -0.016 0.048 0.031 -0.007
0.580 0.140 0.109 0.071 -0.018 0.021 0.014 -0.003
0.119 0.109 2.282 -0.028 0.110 0.291 -0.016 0.075
0.076 0.071 -0.028 2.263 -0.083 -0.016 0.267 -0.061
-0.016 -0.018 0.110 -0.083 2.490 0.075 -0.061 0.428
0.048 0.021 0.291 -0.016 0.075 0.042 -0.005 0.021
0.031 0.014 -0.016 0.267 -0.061 -0.005 0.036 -0.017
-0.007 -0.003 0.075 -0.061 0.428 0.021 -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 646.14258 992.38410 -720.61653 -62.79603 -68.94883 -401.62003
Hartree 1315.49270 1426.18575 145.76670 -44.94600 -38.49319 -266.71838
E(xc) -204.16323 -203.58676 -204.43199 -0.03405 -0.08938 -0.37662
Local -2541.14997 -2977.23982 -12.81824 107.88525 102.00987 649.58613
n-local 16.53929 16.39799 16.57050 0.53615 -0.60679 -0.55039
augment 7.32570 6.87577 7.58531 -0.12718 0.39038 1.00316
Kinetic 749.62454 728.18616 757.91384 -0.51641 5.53569 18.78871
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6553345 -3.2637661 -2.4973512 0.0017233 -0.2022419 0.1125781
in kB -4.2543168 -5.2291321 -4.0011996 0.0027611 -0.3240274 0.1803701
external PRESSURE = -4.4948828 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
-----------------------------------------------------------------------------------------------
-.486E+02 0.168E+03 0.769E+02 0.507E+02 -.181E+03 -.858E+02 -.234E+01 0.137E+02 0.892E+01 0.381E-01 -.684E-01 -.522E-01
-.901E+02 -.715E+02 -.430E+02 0.841E+02 0.719E+02 0.624E+02 0.590E+01 -.102E+00 -.193E+02 0.115E+00 -.210E+00 -.853E-01
0.966E+02 0.654E+02 -.115E+03 -.101E+03 -.681E+02 0.123E+03 0.383E+01 0.325E+01 -.846E+01 0.927E-01 -.365E+00 -.120E+00
0.161E+03 -.125E+03 0.698E+02 -.200E+03 0.131E+03 -.678E+02 0.392E+02 -.659E+01 -.183E+01 -.402E-01 0.884E-01 -.170E+00
0.799E+02 0.159E+03 -.380E+01 -.819E+02 -.162E+03 0.404E+01 0.202E+01 0.299E+01 -.284E+00 0.967E-01 -.142E+00 -.924E-01
-.154E+03 0.646E+02 0.584E+02 0.157E+03 -.662E+02 -.595E+02 -.304E+01 0.141E+01 0.112E+01 -.270E-01 -.979E-01 -.108E-01
0.384E+02 -.698E+02 -.142E+03 -.368E+02 0.732E+02 0.145E+03 -.122E+01 -.347E+01 -.236E+01 -.318E-01 -.707E-01 -.208E-01
-.401E+02 -.144E+03 0.589E+02 0.397E+02 0.146E+03 -.602E+02 0.524E+00 -.284E+01 0.121E+01 0.425E-01 -.269E-01 -.383E-01
0.349E+01 0.405E+02 -.326E+02 -.320E+01 -.427E+02 0.349E+02 -.256E+00 0.227E+01 -.219E+01 0.737E-02 0.112E-01 -.271E-01
0.336E+02 0.271E+02 0.316E+02 -.355E+02 -.279E+02 -.338E+02 0.199E+01 0.976E+00 0.223E+01 0.262E-01 -.354E-02 0.104E-01
-.244E+02 0.110E+02 0.475E+02 0.252E+02 -.112E+02 -.505E+02 -.880E+00 0.276E+00 0.298E+01 -.110E-01 -.784E-02 0.255E-01
-.412E+02 0.215E+02 -.216E+02 0.435E+02 -.225E+02 0.235E+02 -.226E+01 0.114E+01 -.189E+01 -.243E-01 -.512E-03 -.190E-01
0.312E+02 -.760E+01 -.437E+02 -.336E+02 0.772E+01 0.462E+02 0.220E+01 -.687E-01 -.244E+01 -.321E-01 -.820E-02 0.312E-01
-.228E+02 -.295E+02 -.345E+02 0.256E+02 0.310E+02 0.355E+02 -.276E+01 -.150E+01 -.706E+00 0.436E-01 0.159E-01 0.863E-02
0.380E+01 -.365E+02 -.183E+02 -.529E+01 0.383E+02 0.204E+02 0.148E+01 -.186E+01 -.207E+01 0.145E-01 0.162E-01 -.116E-01
0.104E+02 -.162E+02 0.430E+02 -.119E+02 0.162E+02 -.456E+02 0.157E+01 0.561E-01 0.261E+01 0.745E-02 -.434E-02 -.486E-02
-.344E+02 -.242E+02 0.114E+02 0.372E+02 0.252E+02 -.119E+02 -.289E+01 -.104E+01 0.446E+00 0.160E-04 -.189E-02 -.374E-02
-.408E+02 -.388E+02 0.740E+02 0.461E+02 0.410E+02 -.797E+02 -.550E+01 -.210E+01 0.572E+01 0.246E-01 0.149E-01 -.526E-01
-----------------------------------------------------------------------------------------------
-.379E+02 -.563E+01 0.169E+02 0.497E-13 0.782E-13 -.284E-13 0.376E+02 0.648E+01 -.163E+02 0.343E+00 -.860E+00 -.633E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73411 2.53651 4.91242 -0.251525 -0.045508 -0.001326
5.73203 5.02682 5.09146 0.086833 0.086541 0.015921
2.71654 3.65682 6.30222 -0.255169 0.254852 0.126964
1.75123 6.04254 5.30193 -0.057165 -0.138293 -0.064719
3.25699 2.29204 5.59925 0.151517 -0.247996 -0.138271
6.06235 3.46493 4.69889 0.176087 -0.235428 -0.004143
2.36766 5.23396 6.60802 0.299212 -0.151653 -0.148306
5.70887 6.57107 4.50180 0.112367 -0.134723 -0.075570
3.38191 1.23060 6.63608 0.041660 0.060770 0.049332
2.31246 1.83964 4.53625 0.039839 0.121524 -0.007261
6.48016 3.35318 3.26741 -0.062031 0.089355 0.047490
7.13247 2.93980 5.59430 -0.011020 0.120265 0.013271
1.37055 5.26885 7.69364 -0.173371 0.045915 0.004667
3.63269 5.91944 6.94686 0.145299 -0.007017 0.253901
5.00397 7.44719 5.47559 0.006892 0.010074 0.046205
4.92896 6.55027 3.22430 0.045525 0.112764 -0.047612
7.10199 7.07418 4.27870 -0.135652 -0.026555 -0.033195
2.42593 6.27735 4.64144 -0.159299 0.085111 -0.037350
-----------------------------------------------------------------------------------
total drift: -0.017300 -0.008790 -0.001758
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3264540473 eV
energy without entropy= -90.3385314605 energy(sigma->0) = -90.33047985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.975 0.005 4.213
2 1.235 2.969 0.005 4.209
3 1.232 2.991 0.004 4.226
4 1.248 2.942 0.011 4.201
5 0.669 0.954 0.312 1.934
6 0.670 0.956 0.309 1.936
7 0.676 0.968 0.303 1.947
8 0.688 0.978 0.201 1.866
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 168.139
User time (sec): 166.643
System time (sec): 1.496
Elapsed time (sec): 168.283
Maximum memory used (kb): 904132.
Average memory used (kb): N/A
Minor page faults: 254675
Major page faults: 0
Voluntary context switches: 2679