iterations/neb0_image03_iter171_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 04:27:51
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 0.460 0.260 0.494- 6 1.64 5 1.64
2 0.529 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.350 0.700- 5 1.64 7 1.65
4 0.325 0.609 0.617- 18 0.97 7 1.67
5 0.325 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.262 0.505 0.731- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.557 0.656 0.364- 17 1.48 15 1.48 16 1.49 2 1.65
9 0.338 0.102 0.648- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.272 0.319- 6 1.49
12 0.684 0.375 0.539- 6 1.50
13 0.114 0.516 0.727- 7 1.49
14 0.320 0.537 0.864- 7 1.48
15 0.431 0.724 0.327- 8 1.48
16 0.660 0.680 0.260- 8 1.49
17 0.608 0.708 0.494- 8 1.48
18 0.260 0.661 0.567- 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)
0.459989160 0.260141700 0.493542930
0.528760610 0.493182090 0.373415740
0.308244330 0.349786690 0.699984270
0.324732230 0.608518830 0.616809170
0.324733330 0.235499640 0.582984720
0.582445720 0.350042130 0.431977460
0.262316050 0.504619200 0.731344470
0.557450830 0.655516390 0.364191160
0.338145890 0.102242570 0.648454610
0.206381310 0.239681390 0.491994490
0.640106080 0.272163390 0.318935730
0.683970760 0.374769530 0.539416880
0.113755020 0.516026060 0.727178140
0.320208290 0.537445320 0.863899290
0.431265460 0.724119500 0.326679190
0.660255280 0.680422420 0.259898880
0.607570580 0.707822300 0.493523440
0.259755280 0.660518900 0.566827260
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)
0.45998916 0.26014170 0.49354293
0.52876061 0.49318209 0.37341574
0.30824433 0.34978669 0.69998427
0.32473223 0.60851883 0.61680917
0.32473333 0.23549964 0.58298472
0.58244572 0.35004213 0.43197746
0.26231605 0.50461920 0.73134447
0.55745083 0.65551639 0.36419116
0.33814589 0.10224257 0.64845461
0.20638131 0.23968139 0.49199449
0.64010608 0.27216339 0.31893573
0.68397076 0.37476953 0.53941688
0.11375502 0.51602606 0.72717814
0.32020829 0.53744532 0.86389929
0.43126546 0.72411950 0.32667919
0.66025528 0.68042242 0.25989888
0.60757058 0.70782230 0.49352344
0.25975528 0.66051890 0.56682726
position of ions in cartesian coordinates (Angst):
4.59989160 2.60141700 4.93542930
5.28760610 4.93182090 3.73415740
3.08244330 3.49786690 6.99984270
3.24732230 6.08518830 6.16809170
3.24733330 2.35499640 5.82984720
5.82445720 3.50042130 4.31977460
2.62316050 5.04619200 7.31344470
5.57450830 6.55516390 3.64191160
3.38145890 1.02242570 6.48454610
2.06381310 2.39681390 4.91994490
6.40106080 2.72163390 3.18935730
6.83970760 3.74769530 5.39416880
1.13755020 5.16026060 7.27178140
3.20208290 5.37445320 8.63899290
4.31265460 7.24119500 3.26679190
6.60255280 6.80422420 2.59898880
6.07570580 7.07822300 4.93523440
2.59755280 6.60518900 5.66827260
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1345
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640588E+03 (-0.1432148E+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 = 880.67210268
-Hartree energ DENC = -2675.76247878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79733810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00290379
eigenvalues EBANDS = -273.37004340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.05883280 eV
energy without entropy = 364.06173658 energy(sigma->0) = 364.05980073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3637872E+03 (-0.3536637E+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 = 880.67210268
-Hartree energ DENC = -2675.76247878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79733810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00535193
eigenvalues EBANDS = -637.16550154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27163038 eV
energy without entropy = 0.26627845 energy(sigma->0) = 0.26984640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9640480E+02 (-0.9608989E+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 = 880.67210268
-Hartree energ DENC = -2675.76247878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79733810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02307496
eigenvalues EBANDS = -733.58802509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.13317014 eV
energy without entropy = -96.15624510 energy(sigma->0) = -96.14086179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4115458E+01 (-0.4104770E+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 = 880.67210268
-Hartree energ DENC = -2675.76247878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79733810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02597373
eigenvalues EBANDS = -737.70638160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24862788 eV
energy without entropy = -100.27460161 energy(sigma->0) = -100.25728579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8069088E-01 (-0.8065692E-01)
number of electron 50.0000122 magnetization
augmentation part 2.6696012 magnetization
Broyden mixing:
rms(total) = 0.22184E+01 rms(broyden)= 0.22174E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2675.76247878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79733810
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02563701
eigenvalues EBANDS = -737.78673576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32931876 eV
energy without entropy = -100.35495578 energy(sigma->0) = -100.33786444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8612888E+01 (-0.3096399E+01)
number of electron 50.0000105 magnetization
augmentation part 2.1082656 magnetization
Broyden mixing:
rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2779.15148864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.54265723
PAW double counting = 3098.59648110 -3037.00560133
entropy T*S EENTRO = 0.03188267
eigenvalues EBANDS = -631.03761519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71643029 eV
energy without entropy = -91.74831296 energy(sigma->0) = -91.72705785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8392849E+00 (-0.1814313E+00)
number of electron 50.0000104 magnetization
augmentation part 2.0214701 magnetization
Broyden mixing:
rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.59292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.1345 1.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2805.97011494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64654547
PAW double counting = 4714.41571215 -4652.93468553
entropy T*S EENTRO = 0.03260658
eigenvalues EBANDS = -605.37446303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87714543 eV
energy without entropy = -90.90975200 energy(sigma->0) = -90.88801429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3977334E+00 (-0.5512972E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0429163 magnetization
Broyden mixing:
rms(total) = 0.16904E+00 rms(broyden)= 0.16902E+00
rms(prec ) = 0.23480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
2.1656 1.1053 1.1053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2821.59548358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90094578
PAW double counting = 5431.69846886 -5370.22021044
entropy T*S EENTRO = 0.02812481
eigenvalues EBANDS = -590.59851135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47941205 eV
energy without entropy = -90.50753686 energy(sigma->0) = -90.48878699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9809686E-01 (-0.1276988E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0473282 magnetization
Broyden mixing:
rms(total) = 0.44822E-01 rms(broyden)= 0.44796E-01
rms(prec ) = 0.92302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.3436 1.1377 1.1377 1.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2837.51389076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90715451
PAW double counting = 5716.23310776 -5654.80724118
entropy T*S EENTRO = 0.02401412
eigenvalues EBANDS = -575.53171351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38131519 eV
energy without entropy = -90.40532932 energy(sigma->0) = -90.38931990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7857549E-02 (-0.5218571E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0371783 magnetization
Broyden mixing:
rms(total) = 0.36165E-01 rms(broyden)= 0.36148E-01
rms(prec ) = 0.64724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4870
2.0494 2.0494 0.9648 1.1856 1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2845.15821602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24057972
PAW double counting = 5752.19433315 -5690.78351401
entropy T*S EENTRO = 0.02214457
eigenvalues EBANDS = -568.19603893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37345764 eV
energy without entropy = -90.39560222 energy(sigma->0) = -90.38083917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4064090E-02 (-0.1636541E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0445511 magnetization
Broyden mixing:
rms(total) = 0.16952E-01 rms(broyden)= 0.16937E-01
rms(prec ) = 0.40068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.5851 2.1391 1.0540 1.0540 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2846.64041201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19075391
PAW double counting = 5696.09199570 -5634.64100001
entropy T*S EENTRO = 0.02256238
eigenvalues EBANDS = -566.70867557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37752173 eV
energy without entropy = -90.40008411 energy(sigma->0) = -90.38504253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1127825E-02 (-0.6407921E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0422660 magnetization
Broyden mixing:
rms(total) = 0.15033E-01 rms(broyden)= 0.15029E-01
rms(prec ) = 0.27954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.7240 2.5410 0.9013 1.1530 1.1530 1.0702 1.0702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2850.47452727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33321980
PAW double counting = 5710.38869131 -5648.93957057
entropy T*S EENTRO = 0.02103114
eigenvalues EBANDS = -563.01474784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37864956 eV
energy without entropy = -90.39968070 energy(sigma->0) = -90.38565994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3624868E-02 (-0.7965406E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0385918 magnetization
Broyden mixing:
rms(total) = 0.11049E-01 rms(broyden)= 0.11034E-01
rms(prec ) = 0.19531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.8793 2.5262 1.2593 1.2593 1.1172 0.9624 0.9952 0.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2852.03350170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35172759
PAW double counting = 5700.88681869 -5639.43248059
entropy T*S EENTRO = 0.01868444
eigenvalues EBANDS = -561.48077672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38227443 eV
energy without entropy = -90.40095887 energy(sigma->0) = -90.38850257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3001694E-02 (-0.1927218E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0399197 magnetization
Broyden mixing:
rms(total) = 0.84299E-02 rms(broyden)= 0.84274E-02
rms(prec ) = 0.13758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
3.8396 2.3585 2.3585 1.1889 1.1889 0.9604 0.9182 0.9681 0.9681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2852.74031871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35608945
PAW double counting = 5697.97684225 -5636.51474656
entropy T*S EENTRO = 0.01766662
eigenvalues EBANDS = -560.78806303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38527612 eV
energy without entropy = -90.40294274 energy(sigma->0) = -90.39116500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2212800E-02 (-0.7037930E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0395875 magnetization
Broyden mixing:
rms(total) = 0.38087E-02 rms(broyden)= 0.38058E-02
rms(prec ) = 0.74796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7986
5.4466 2.6768 2.2788 1.0120 1.0120 1.3747 1.1543 1.1543 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.55838487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37307567
PAW double counting = 5697.44405481 -5635.98291500
entropy T*S EENTRO = 0.01703908
eigenvalues EBANDS = -559.98761249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38748892 eV
energy without entropy = -90.40452800 energy(sigma->0) = -90.39316861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2031326E-02 (-0.5121123E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0403030 magnetization
Broyden mixing:
rms(total) = 0.27130E-02 rms(broyden)= 0.27096E-02
rms(prec ) = 0.47656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
5.9458 2.8395 2.4131 1.0231 1.0231 1.1809 1.1809 1.3585 1.2749 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.53616110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35723826
PAW double counting = 5694.83536615 -5633.37269515
entropy T*S EENTRO = 0.01664535
eigenvalues EBANDS = -559.99716764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38952025 eV
energy without entropy = -90.40616560 energy(sigma->0) = -90.39506870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1185576E-02 (-0.1805060E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0407253 magnetization
Broyden mixing:
rms(total) = 0.17027E-02 rms(broyden)= 0.17010E-02
rms(prec ) = 0.28598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9625
6.8641 3.4271 2.6088 2.0748 1.4316 1.0333 1.0333 1.1398 1.1398 0.9413
0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.53090110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35294992
PAW double counting = 5695.56901928 -5634.10595228
entropy T*S EENTRO = 0.01612787
eigenvalues EBANDS = -559.99920339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39070582 eV
energy without entropy = -90.40683369 energy(sigma->0) = -90.39608178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.5478621E-03 (-0.2808544E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0402629 magnetization
Broyden mixing:
rms(total) = 0.19436E-02 rms(broyden)= 0.19417E-02
rms(prec ) = 0.26176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.1093 3.6971 2.5070 2.1445 1.3970 1.0455 1.0455 1.0897 1.0897 0.9854
0.9854 0.9287 0.7572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.54665273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35253913
PAW double counting = 5697.72525554 -5636.26341260
entropy T*S EENTRO = 0.01581350
eigenvalues EBANDS = -559.98205040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39125369 eV
energy without entropy = -90.40706719 energy(sigma->0) = -90.39652485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5577635E-04 (-0.2889484E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0402769 magnetization
Broyden mixing:
rms(total) = 0.11630E-02 rms(broyden)= 0.11629E-02
rms(prec ) = 0.16322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8684
7.2795 3.7632 2.4242 2.1638 1.0861 1.0861 1.3971 1.0610 1.0610 1.1458
1.1458 0.9422 0.8011 0.8011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.51618053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35093224
PAW double counting = 5697.61350054 -5636.15147939
entropy T*S EENTRO = 0.01585423
eigenvalues EBANDS = -560.01119042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39130946 eV
energy without entropy = -90.40716369 energy(sigma->0) = -90.39659420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.1103151E-03 (-0.7459832E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0403679 magnetization
Broyden mixing:
rms(total) = 0.11260E-02 rms(broyden)= 0.11247E-02
rms(prec ) = 0.15295E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.9855 4.3543 2.7158 2.5843 1.9878 1.0816 1.0816 0.9639 0.9639 1.1321
1.1321 1.1331 0.9163 0.9163 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.49009694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34985993
PAW double counting = 5697.63420910 -5636.17209647
entropy T*S EENTRO = 0.01586447
eigenvalues EBANDS = -560.03641373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39141978 eV
energy without entropy = -90.40728424 energy(sigma->0) = -90.39670793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.4549885E-04 (-0.1131206E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0403001 magnetization
Broyden mixing:
rms(total) = 0.68214E-03 rms(broyden)= 0.68197E-03
rms(prec ) = 0.93246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0015
8.2724 4.8679 2.8129 2.5621 2.1080 1.1071 1.1071 1.3256 1.0090 1.0090
1.1405 1.1405 0.9364 0.9364 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.50206446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35088683
PAW double counting = 5697.93794425 -5636.47599823
entropy T*S EENTRO = 0.01575080
eigenvalues EBANDS = -560.02523834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39146528 eV
energy without entropy = -90.40721608 energy(sigma->0) = -90.39671554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1841140E-04 (-0.2178370E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0402262 magnetization
Broyden mixing:
rms(total) = 0.40825E-03 rms(broyden)= 0.40738E-03
rms(prec ) = 0.57957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9408
8.3422 4.9280 2.8615 2.3654 2.0986 1.5008 1.0991 1.0991 1.0217 1.0217
1.1373 1.1373 0.9256 0.9256 0.8613 0.8613 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.49788077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35092888
PAW double counting = 5697.55732037 -5636.09538268
entropy T*S EENTRO = 0.01568153
eigenvalues EBANDS = -560.02940489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39148369 eV
energy without entropy = -90.40716522 energy(sigma->0) = -90.39671087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1249489E-04 (-0.4809678E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0403272 magnetization
Broyden mixing:
rms(total) = 0.12560E-03 rms(broyden)= 0.12539E-03
rms(prec ) = 0.26124E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9984
8.4725 5.3475 2.7200 2.7200 2.4812 1.9106 1.0884 1.0884 1.3675 1.0078
1.0078 1.1493 1.1493 0.9405 0.9405 0.8926 0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.48087149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35005299
PAW double counting = 5697.21402599 -5635.75185038
entropy T*S EENTRO = 0.01568182
eigenvalues EBANDS = -560.04578899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39149618 eV
energy without entropy = -90.40717801 energy(sigma->0) = -90.39672346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1027505E-04 (-0.3453050E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0403968 magnetization
Broyden mixing:
rms(total) = 0.31901E-03 rms(broyden)= 0.31891E-03
rms(prec ) = 0.39555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0110
8.4381 5.6709 3.5514 2.6757 2.4300 1.7420 1.7420 1.0851 1.0851 1.0115
1.0115 1.1617 1.1617 0.9655 0.9655 0.9459 0.8790 0.8790 0.8081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.47393870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34976340
PAW double counting = 5696.95176749 -5635.48948219
entropy T*S EENTRO = 0.01565420
eigenvalues EBANDS = -560.05252453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39150646 eV
energy without entropy = -90.40716066 energy(sigma->0) = -90.39672453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2529268E-05 (-0.7966131E-07)
number of electron 50.0000103 magnetization
augmentation part 2.0403968 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 880.67210268
-Hartree energ DENC = -2853.48001460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35016806
PAW double counting = 5697.14372318 -5635.68153948
entropy T*S EENTRO = 0.01564354
eigenvalues EBANDS = -560.04674356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39150899 eV
energy without entropy = -90.40715253 energy(sigma->0) = -90.39672350
--------------------------------------------------------------------------------------------------------
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 -79.6140 2 -79.5321 3 -79.6470 4 -79.6818 5 -93.0849
6 -93.0144 7 -93.0553 8 -92.6031 9 -39.6009 10 -39.5648
11 -39.5022 12 -39.5222 13 -39.7228 14 -39.6516 15 -39.6843
16 -39.5618 17 -39.5671 18 -44.0382
E-fermi : -5.6959 XC(G=0): -2.6650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2164 2.00000
2 -23.9276 2.00000
3 -23.6079 2.00000
4 -23.2753 2.00000
5 -14.0317 2.00000
6 -13.2926 2.00000
7 -12.4761 2.00000
8 -11.4882 2.00000
9 -10.4446 2.00000
10 -9.9386 2.00000
11 -9.3676 2.00000
12 -9.1846 2.00000
13 -8.9773 2.00000
14 -8.7358 2.00000
15 -8.2060 2.00000
16 -8.0566 2.00000
17 -7.8042 2.00000
18 -7.5261 2.00000
19 -7.2332 2.00000
20 -6.9352 2.00000
21 -6.6556 2.00000
22 -6.3751 2.00002
23 -6.2902 2.00022
24 -6.1073 2.01326
25 -5.8574 1.98386
26 -0.0891 0.00000
27 0.2284 0.00000
28 0.5380 0.00000
29 0.6585 0.00000
30 0.7304 0.00000
31 1.1507 0.00000
32 1.4464 0.00000
33 1.5193 0.00000
34 1.6504 0.00000
35 1.6751 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2169 2.00000
2 -23.9281 2.00000
3 -23.6084 2.00000
4 -23.2758 2.00000
5 -14.0319 2.00000
6 -13.2929 2.00000
7 -12.4765 2.00000
8 -11.4887 2.00000
9 -10.4433 2.00000
10 -9.9399 2.00000
11 -9.3696 2.00000
12 -9.1845 2.00000
13 -8.9763 2.00000
14 -8.7367 2.00000
15 -8.2067 2.00000
16 -8.0569 2.00000
17 -7.8049 2.00000
18 -7.5262 2.00000
19 -7.2349 2.00000
20 -6.9365 2.00000
21 -6.6563 2.00000
22 -6.3768 2.00002
23 -6.2914 2.00021
24 -6.1041 2.01399
25 -5.8621 1.99493
26 0.0493 0.00000
27 0.2904 0.00000
28 0.5030 0.00000
29 0.6077 0.00000
30 0.7342 0.00000
31 0.9563 0.00000
32 1.2935 0.00000
33 1.4385 0.00000
34 1.6608 0.00000
35 1.7443 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -23.9282 2.00000
3 -23.6084 2.00000
4 -23.2757 2.00000
5 -14.0315 2.00000
6 -13.2928 2.00000
7 -12.4776 2.00000
8 -11.4889 2.00000
9 -10.4416 2.00000
10 -9.9397 2.00000
11 -9.3705 2.00000
12 -9.1876 2.00000
13 -8.9755 2.00000
14 -8.7336 2.00000
15 -8.2069 2.00000
16 -8.0592 2.00000
17 -7.8072 2.00000
18 -7.5275 2.00000
19 -7.2325 2.00000
20 -6.9388 2.00000
21 -6.6541 2.00000
22 -6.3760 2.00002
23 -6.2858 2.00025
24 -6.1110 2.01245
25 -5.8554 1.97874
26 -0.0493 0.00000
27 0.2701 0.00000
28 0.4821 0.00000
29 0.6718 0.00000
30 0.9193 0.00000
31 1.0399 0.00000
32 1.1136 0.00000
33 1.5563 0.00000
34 1.6316 0.00000
35 1.7010 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2171 2.00000
2 -23.9281 2.00000
3 -23.6084 2.00000
4 -23.2757 2.00000
5 -14.0320 2.00000
6 -13.2926 2.00000
7 -12.4767 2.00000
8 -11.4888 2.00000
9 -10.4445 2.00000
10 -9.9391 2.00000
11 -9.3686 2.00000
12 -9.1858 2.00000
13 -8.9758 2.00000
14 -8.7380 2.00000
15 -8.2039 2.00000
16 -8.0592 2.00000
17 -7.8047 2.00000
18 -7.5267 2.00000
19 -7.2356 2.00000
20 -6.9355 2.00000
21 -6.6547 2.00000
22 -6.3758 2.00002
23 -6.2915 2.00021
24 -6.1083 2.01304
25 -5.8582 1.98582
26 -0.0426 0.00000
27 0.2446 0.00000
28 0.5127 0.00000
29 0.6899 0.00000
30 0.7471 0.00000
31 1.0961 0.00000
32 1.2732 0.00000
33 1.5033 0.00000
34 1.5221 0.00000
35 1.7490 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2169 2.00000
2 -23.9281 2.00000
3 -23.6084 2.00000
4 -23.2758 2.00000
5 -14.0316 2.00000
6 -13.2927 2.00000
7 -12.4776 2.00000
8 -11.4891 2.00000
9 -10.4400 2.00000
10 -9.9405 2.00000
11 -9.3720 2.00000
12 -9.1870 2.00000
13 -8.9740 2.00000
14 -8.7340 2.00000
15 -8.2071 2.00000
16 -8.0592 2.00000
17 -7.8073 2.00000
18 -7.5270 2.00000
19 -7.2333 2.00000
20 -6.9393 2.00000
21 -6.6540 2.00000
22 -6.3767 2.00002
23 -6.2864 2.00024
24 -6.1069 2.01333
25 -5.8592 1.98829
26 0.0679 0.00000
27 0.3146 0.00000
28 0.5546 0.00000
29 0.6001 0.00000
30 0.8124 0.00000
31 1.0309 0.00000
32 1.1705 0.00000
33 1.3545 0.00000
34 1.4487 0.00000
35 1.6717 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2169 2.00000
2 -23.9280 2.00000
3 -23.6085 2.00000
4 -23.2758 2.00000
5 -14.0317 2.00000
6 -13.2925 2.00000
7 -12.4778 2.00000
8 -11.4889 2.00000
9 -10.4411 2.00000
10 -9.9398 2.00000
11 -9.3710 2.00000
12 -9.1883 2.00000
13 -8.9732 2.00000
14 -8.7352 2.00000
15 -8.2041 2.00000
16 -8.0614 2.00000
17 -7.8069 2.00000
18 -7.5275 2.00000
19 -7.2341 2.00000
20 -6.9382 2.00000
21 -6.6525 2.00000
22 -6.3761 2.00002
23 -6.2865 2.00024
24 -6.1112 2.01241
25 -5.8553 1.97855
26 -0.0389 0.00000
27 0.2801 0.00000
28 0.5479 0.00000
29 0.6976 0.00000
30 0.8406 0.00000
31 1.0583 0.00000
32 1.2564 0.00000
33 1.3904 0.00000
34 1.5449 0.00000
35 1.6260 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2169 2.00000
2 -23.9281 2.00000
3 -23.6083 2.00000
4 -23.2758 2.00000
5 -14.0320 2.00000
6 -13.2926 2.00000
7 -12.4768 2.00000
8 -11.4888 2.00000
9 -10.4430 2.00000
10 -9.9400 2.00000
11 -9.3700 2.00000
12 -9.1851 2.00000
13 -8.9744 2.00000
14 -8.7382 2.00000
15 -8.2040 2.00000
16 -8.0592 2.00000
17 -7.8047 2.00000
18 -7.5260 2.00000
19 -7.2365 2.00000
20 -6.9360 2.00000
21 -6.6549 2.00000
22 -6.3769 2.00002
23 -6.2920 2.00021
24 -6.1041 2.01399
25 -5.8621 1.99507
26 0.0529 0.00000
27 0.3028 0.00000
28 0.5476 0.00000
29 0.6475 0.00000
30 0.8141 0.00000
31 1.0104 0.00000
32 1.2341 0.00000
33 1.3867 0.00000
34 1.4751 0.00000
35 1.6646 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2164 2.00000
2 -23.9277 2.00000
3 -23.6080 2.00000
4 -23.2753 2.00000
5 -14.0315 2.00000
6 -13.2923 2.00000
7 -12.4776 2.00000
8 -11.4887 2.00000
9 -10.4393 2.00000
10 -9.9403 2.00000
11 -9.3721 2.00000
12 -9.1873 2.00000
13 -8.9717 2.00000
14 -8.7351 2.00000
15 -8.2038 2.00000
16 -8.0610 2.00000
17 -7.8068 2.00000
18 -7.5261 2.00000
19 -7.2346 2.00000
20 -6.9382 2.00000
21 -6.6520 2.00000
22 -6.3765 2.00002
23 -6.2866 2.00024
24 -6.1066 2.01342
25 -5.8587 1.98691
26 0.0624 0.00000
27 0.3211 0.00000
28 0.5786 0.00000
29 0.6250 0.00000
30 0.9091 0.00000
31 1.0901 0.00000
32 1.2094 0.00000
33 1.3647 0.00000
34 1.3899 0.00000
35 1.6961 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.749 -0.032 -0.014 0.006 0.041 0.017 -0.008
-16.749 20.552 0.041 0.017 -0.008 -0.052 -0.022 0.010
-0.032 0.041 -10.235 0.026 -0.049 12.640 -0.035 0.065
-0.014 0.017 0.026 -10.243 0.067 -0.035 12.650 -0.090
0.006 -0.008 -0.049 0.067 -10.317 0.065 -0.090 12.750
0.041 -0.052 12.640 -0.035 0.065 -15.530 0.047 -0.088
0.017 -0.022 -0.035 12.650 -0.090 0.047 -15.543 0.121
-0.008 0.010 0.065 -0.090 12.750 -0.088 0.121 -15.677
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.110 0.047 -0.021 0.044 0.019 -0.009
0.579 0.139 0.104 0.044 -0.020 0.020 0.009 -0.004
0.110 0.104 2.280 -0.054 0.097 0.285 -0.036 0.067
0.047 0.044 -0.054 2.307 -0.134 -0.036 0.298 -0.092
-0.021 -0.020 0.097 -0.134 2.447 0.067 -0.092 0.398
0.044 0.020 0.285 -0.036 0.067 0.040 -0.010 0.019
0.019 0.009 -0.036 0.298 -0.092 -0.010 0.045 -0.026
-0.009 -0.004 0.067 -0.092 0.398 0.019 -0.026 0.073
------------------------ 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 -88.28187 937.43050 31.52140 21.58376 -155.77308 -617.80058
Hartree 671.20754 1377.85585 804.43000 14.07169 -77.33030 -459.17560
E(xc) -204.17442 -203.50161 -204.30284 -0.01688 -0.26399 -0.26802
Local -1164.95441 -2870.58457 -1424.42365 -40.28212 219.90430 1071.03451
n-local 15.73403 16.70630 16.86241 -0.53242 -0.26292 0.80682
augment 7.50141 6.56147 7.68192 0.41772 0.72897 -0.05179
Kinetic 752.35888 724.57684 757.64300 4.59217 13.26450 5.35630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0757808 -3.4221515 -3.0547044 -0.1660700 0.2674849 -0.0983546
in kB -4.9279462 -5.4828935 -4.8941782 -0.2660737 0.4285582 -0.1575816
external PRESSURE = -5.1016726 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.161E+03 0.526E+02 0.453E+02 -.174E+03 -.582E+02 -.263E+01 0.132E+02 0.559E+01 -.505E-03 0.457E-03 0.553E-03
-.150E+02 -.404E+02 0.130E+03 -.117E+01 0.370E+02 -.140E+03 0.162E+02 0.336E+01 0.989E+01 0.380E-03 0.383E-03 0.457E-03
0.486E+02 0.831E+02 -.162E+03 -.425E+02 -.908E+02 0.179E+03 -.611E+01 0.782E+01 -.170E+02 -.155E-03 0.210E-04 0.274E-03
-.103E+02 -.155E+03 -.448E+01 0.486E+02 0.153E+03 0.381E+01 -.384E+02 0.139E+01 0.850E+00 -.839E-04 0.200E-03 0.218E-03
0.987E+02 0.145E+03 0.437E+01 -.101E+03 -.148E+03 -.508E+01 0.254E+01 0.245E+01 0.604E+00 -.665E-03 -.490E-04 0.445E-03
-.157E+03 0.634E+02 0.331E+02 0.161E+03 -.641E+02 -.335E+02 -.387E+01 0.550E+00 0.482E+00 0.802E-03 -.441E-03 0.347E-03
0.971E+02 -.576E+02 -.136E+03 -.993E+02 0.593E+02 0.138E+03 0.233E+01 -.168E+01 -.220E+01 0.579E-04 0.352E-03 -.322E-04
-.490E+02 -.142E+03 0.494E+02 0.503E+02 0.145E+03 -.494E+02 -.131E+01 -.357E+01 0.406E-01 0.279E-04 0.105E-02 0.214E-04
0.461E+01 0.455E+02 -.203E+02 -.433E+01 -.482E+02 0.217E+02 -.298E+00 0.284E+01 -.138E+01 -.485E-04 0.309E-04 0.250E-04
0.441E+02 0.154E+02 0.273E+02 -.466E+02 -.153E+02 -.292E+02 0.247E+01 -.782E-01 0.191E+01 0.307E-04 0.230E-04 0.580E-04
-.295E+02 0.279E+02 0.362E+02 0.307E+02 -.295E+02 -.386E+02 -.122E+01 0.165E+01 0.241E+01 -.164E-04 0.650E-04 0.336E-04
-.450E+02 0.124E+01 -.266E+02 0.470E+02 -.746E+00 0.287E+02 -.209E+01 -.497E+00 -.222E+01 0.615E-06 0.289E-04 0.314E-04
0.497E+02 -.849E+01 -.123E+02 -.529E+02 0.870E+01 0.123E+02 0.312E+01 -.225E+00 0.804E-01 0.246E-04 0.388E-04 0.822E-05
-.666E+01 -.152E+02 -.471E+02 0.791E+01 0.159E+02 0.500E+02 -.127E+01 -.704E+00 -.288E+01 -.186E-04 0.204E-04 -.290E-04
0.241E+02 -.302E+02 0.212E+02 -.268E+02 0.317E+02 -.221E+02 0.265E+01 -.146E+01 0.803E+00 -.564E-04 -.197E-05 -.202E-05
-.299E+02 -.185E+02 0.302E+02 0.322E+02 0.190E+02 -.325E+02 -.217E+01 -.524E+00 0.219E+01 -.525E-04 -.295E-04 0.238E-04
-.245E+02 -.285E+02 -.238E+02 0.256E+02 0.297E+02 0.267E+02 -.104E+01 -.111E+01 -.277E+01 -.322E-04 -.205E-04 0.385E-04
0.680E+02 -.658E+02 0.474E+02 -.733E+02 0.703E+02 -.518E+02 0.536E+01 -.456E+01 0.438E+01 0.142E-03 -.127E-03 0.157E-03
-----------------------------------------------------------------------------------------------
0.257E+02 -.189E+02 -.814E+00 -.568E-13 0.000E+00 0.711E-14 -.257E+02 0.189E+02 0.813E+00 -.168E-03 0.200E-02 0.263E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59989 2.60142 4.93543 -0.025499 0.062547 -0.001818
5.28761 4.93182 3.73416 -0.024370 -0.014617 -0.013641
3.08244 3.49787 6.99984 -0.011154 0.035584 -0.009294
3.24732 6.08519 6.16809 -0.098306 -0.071095 0.176243
3.24733 2.35500 5.82985 0.047265 -0.038803 -0.109460
5.82446 3.50042 4.31977 0.084500 -0.107386 0.043341
2.62316 5.04619 7.31344 0.131922 0.041048 -0.188880
5.57451 6.55516 3.64191 -0.015479 -0.141264 0.045404
3.38146 1.02243 6.48455 -0.017881 0.111961 0.013170
2.06381 2.39681 4.91994 0.032461 0.007607 0.029345
6.40106 2.72163 3.18936 0.000161 -0.000216 0.040847
6.83971 3.74770 5.39417 -0.086351 -0.006619 -0.067463
1.13755 5.16026 7.27178 -0.051148 -0.020933 0.065190
3.20208 5.37445 8.63899 -0.022909 0.030767 0.011203
4.31265 7.24120 3.26679 -0.104319 0.033628 -0.023514
6.60255 6.80422 2.59899 0.071708 0.047195 -0.133066
6.07571 7.07822 4.93523 0.046682 0.063269 0.145267
2.59755 6.60519 5.66827 0.042718 -0.032672 -0.022873
-----------------------------------------------------------------------------------
total drift: 0.015955 0.007674 0.001947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3915089873 eV
energy without entropy= -90.4071525281 energy(sigma->0) = -90.39672350
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.218
2 1.234 2.974 0.005 4.213
3 1.237 2.972 0.005 4.213
4 1.245 2.941 0.010 4.197
5 0.670 0.953 0.307 1.930
6 0.668 0.956 0.311 1.935
7 0.675 0.957 0.294 1.926
8 0.688 0.983 0.204 1.875
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 163.160
User time (sec): 162.264
System time (sec): 0.896
Elapsed time (sec): 163.230
Maximum memory used (kb): 886580.
Average memory used (kb): N/A
Minor page faults: 190803
Major page faults: 0
Voluntary context switches: 2428