iterations/neb0_image09_iter57_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:08:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.65
3 0.329 0.356 0.675- 7 1.64 5 1.65
4 0.368 0.586 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.506 0.599 0.451- 16 1.48 17 1.49 4 1.65 2 1.65
9 0.341 0.103 0.682- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.323 0.878 0.414- 18 0.74
16 0.477 0.677 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.308 0.853 0.482- 15 0.74
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)
0.472177740 0.211811380 0.494317190
0.560190100 0.451454180 0.402195320
0.329402430 0.355505530 0.674676460
0.367843030 0.585732290 0.538699920
0.336262760 0.216083170 0.586315440
0.603109800 0.299023270 0.444956850
0.296422570 0.516318210 0.669315220
0.506483530 0.599083750 0.451143570
0.340608280 0.102794080 0.682330330
0.217746840 0.208834270 0.496007450
0.658536830 0.231710310 0.324962590
0.702222030 0.307500470 0.556111360
0.149837960 0.538302800 0.655769690
0.350885090 0.576872150 0.793874960
0.323479590 0.877619320 0.413595370
0.477101030 0.677390340 0.328989320
0.610257690 0.663958710 0.536208050
0.307518870 0.852523710 0.481588890
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)
0.47217774 0.21181138 0.49431719
0.56019010 0.45145418 0.40219532
0.32940243 0.35550553 0.67467646
0.36784303 0.58573229 0.53869992
0.33626276 0.21608317 0.58631544
0.60310980 0.29902327 0.44495685
0.29642257 0.51631821 0.66931522
0.50648353 0.59908375 0.45114357
0.34060828 0.10279408 0.68233033
0.21774684 0.20883427 0.49600745
0.65853683 0.23171031 0.32496259
0.70222203 0.30750047 0.55611136
0.14983796 0.53830280 0.65576969
0.35088509 0.57687215 0.79387496
0.32347959 0.87761932 0.41359537
0.47710103 0.67739034 0.32898932
0.61025769 0.66395871 0.53620805
0.30751887 0.85252371 0.48158889
position of ions in cartesian coordinates (Angst):
4.72177740 2.11811380 4.94317190
5.60190100 4.51454180 4.02195320
3.29402430 3.55505530 6.74676460
3.67843030 5.85732290 5.38699920
3.36262760 2.16083170 5.86315440
6.03109800 2.99023270 4.44956850
2.96422570 5.16318210 6.69315220
5.06483530 5.99083750 4.51143570
3.40608280 1.02794080 6.82330330
2.17746840 2.08834270 4.96007450
6.58536830 2.31710310 3.24962590
7.02222030 3.07500470 5.56111360
1.49837960 5.38302800 6.55769690
3.50885090 5.76872150 7.93874960
3.23479590 8.77619320 4.13595370
4.77101030 6.77390340 3.28989320
6.10257690 6.63958710 5.36208050
3.07518870 8.52523710 4.81588890
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4066 (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) : 0.3746132E+03 (-0.1428116E+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 = 1077.47649844
-Hartree energ DENC = -2868.92947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263571
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01643057
eigenvalues EBANDS = -266.75772598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.61318180 eV
energy without entropy = 374.59675123 energy(sigma->0) = 374.60770494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721000E+03 (-0.3597422E+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 = 1077.47649844
-Hartree energ DENC = -2868.92947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263571
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531935
eigenvalues EBANDS = -638.84665369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51314287 eV
energy without entropy = 2.50782352 energy(sigma->0) = 2.51136976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9937737E+02 (-0.9904174E+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 = 1077.47649844
-Hartree energ DENC = -2868.92947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263571
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446235
eigenvalues EBANDS = -738.23316884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.86422927 eV
energy without entropy = -96.87869162 energy(sigma->0) = -96.86905006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4377860E+01 (-0.4368930E+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 = 1077.47649844
-Hartree energ DENC = -2868.92947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263571
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01850846
eigenvalues EBANDS = -742.61507452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24208885 eV
energy without entropy = -101.26059731 energy(sigma->0) = -101.24825833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8607747E-01 (-0.8603989E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6986651 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -2868.92947493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08263571
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817717
eigenvalues EBANDS = -742.70082069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32816631 eV
energy without entropy = -101.34634348 energy(sigma->0) = -101.33422537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8658836E+01 (-0.3088801E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1295475 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -2970.84789159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91457634
PAW double counting = 3153.18699138 -3091.57478464
entropy T*S EENTRO = 0.01687100
eigenvalues EBANDS = -637.47674250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66933039 eV
energy without entropy = -92.68620139 energy(sigma->0) = -92.67495406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8707711E+00 (-0.1715392E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0440788 magnetization
Broyden mixing:
rms(total) = 0.47957E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58381E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
1.1120 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -2997.21324678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09160609
PAW double counting = 4863.46411599 -4801.97475699
entropy T*S EENTRO = 0.01508596
eigenvalues EBANDS = -612.29301324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79855934 eV
energy without entropy = -91.81364530 energy(sigma->0) = -91.80358799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784157E+00 (-0.5450944E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0627908 magnetization
Broyden mixing:
rms(total) = 0.16251E+00 rms(broyden)= 0.16250E+00
rms(prec ) = 0.22192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3012.94119089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39930921
PAW double counting = 5632.26090590 -5570.78320652
entropy T*S EENTRO = 0.01399662
eigenvalues EBANDS = -597.48160760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42014365 eV
energy without entropy = -91.43414026 energy(sigma->0) = -91.42480919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8223191E-01 (-0.1310419E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0651712 magnetization
Broyden mixing:
rms(total) = 0.42472E-01 rms(broyden)= 0.42450E-01
rms(prec ) = 0.86036E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5912
2.4522 1.0974 1.0974 1.7177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3028.71488265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40046310
PAW double counting = 5932.11159660 -5870.68595598
entropy T*S EENTRO = 0.01397610
eigenvalues EBANDS = -582.57475853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33791174 eV
energy without entropy = -91.35188784 energy(sigma->0) = -91.34257044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8877580E-02 (-0.4748897E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0542004 magnetization
Broyden mixing:
rms(total) = 0.30808E-01 rms(broyden)= 0.30796E-01
rms(prec ) = 0.53676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4851 2.4851 0.9526 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3038.89530285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79761831
PAW double counting = 5944.32614147 -5882.91607971
entropy T*S EENTRO = 0.01428735
eigenvalues EBANDS = -572.76734837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32903416 eV
energy without entropy = -91.34332152 energy(sigma->0) = -91.33379661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4550558E-02 (-0.1415221E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0620764 magnetization
Broyden mixing:
rms(total) = 0.14892E-01 rms(broyden)= 0.14884E-01
rms(prec ) = 0.30362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6625
2.8130 1.9479 1.9479 0.9490 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3039.88808198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69061239
PAW double counting = 5861.14512459 -5799.68583133
entropy T*S EENTRO = 0.01421868
eigenvalues EBANDS = -571.72127670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33358472 eV
energy without entropy = -91.34780340 energy(sigma->0) = -91.33832428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2854543E-02 (-0.3068944E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0624842 magnetization
Broyden mixing:
rms(total) = 0.12055E-01 rms(broyden)= 0.12054E-01
rms(prec ) = 0.20108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7987
3.6945 2.5671 2.0208 0.9684 1.0333 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3042.96869972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79244756
PAW double counting = 5878.60374268 -5817.14214020
entropy T*S EENTRO = 0.01418886
eigenvalues EBANDS = -568.74762806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33643926 eV
energy without entropy = -91.35062812 energy(sigma->0) = -91.34116888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3948648E-02 (-0.2069959E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0591030 magnetization
Broyden mixing:
rms(total) = 0.45845E-02 rms(broyden)= 0.45794E-02
rms(prec ) = 0.88176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
4.5006 2.5557 2.1809 1.4704 0.9802 0.9912 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3044.73018273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81618399
PAW double counting = 5883.48957963 -5822.03100757
entropy T*S EENTRO = 0.01423780
eigenvalues EBANDS = -567.01084866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34038791 eV
energy without entropy = -91.35462571 energy(sigma->0) = -91.34513384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3257395E-02 (-0.5076435E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0593430 magnetization
Broyden mixing:
rms(total) = 0.30732E-02 rms(broyden)= 0.30717E-02
rms(prec ) = 0.51812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
5.5979 2.6781 2.4123 1.6306 0.9192 1.0732 1.0732 1.0880 1.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.22452046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81767976
PAW double counting = 5887.69094283 -5826.23195149
entropy T*S EENTRO = 0.01426332
eigenvalues EBANDS = -566.52170889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34364530 eV
energy without entropy = -91.35790862 energy(sigma->0) = -91.34839974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1689133E-02 (-0.1556478E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0588404 magnetization
Broyden mixing:
rms(total) = 0.32572E-02 rms(broyden)= 0.32568E-02
rms(prec ) = 0.44948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9718
6.1277 2.7312 2.2184 1.9700 1.2213 1.2213 0.9527 0.9527 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.46689737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82327765
PAW double counting = 5889.14769121 -5827.69089776
entropy T*S EENTRO = 0.01425182
eigenvalues EBANDS = -566.28440963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34533444 eV
energy without entropy = -91.35958626 energy(sigma->0) = -91.35008505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1130317E-02 (-0.2809079E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0599731 magnetization
Broyden mixing:
rms(total) = 0.17630E-02 rms(broyden)= 0.17608E-02
rms(prec ) = 0.24863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
6.8590 3.1903 2.5105 2.0210 1.1219 0.9518 0.9518 1.1503 1.1503 1.0607
1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.26604354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80743003
PAW double counting = 5880.81282110 -5819.35280677
entropy T*S EENTRO = 0.01422380
eigenvalues EBANDS = -566.47373901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34646475 eV
energy without entropy = -91.36068856 energy(sigma->0) = -91.35120602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2760267E-03 (-0.3485104E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0599710 magnetization
Broyden mixing:
rms(total) = 0.13511E-02 rms(broyden)= 0.13509E-02
rms(prec ) = 0.17587E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
7.0677 3.3708 2.5646 2.0498 1.1991 1.1991 1.4100 1.1490 1.1490 0.9441
0.9441 0.7550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.28670439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80833079
PAW double counting = 5882.47375526 -5821.01441371
entropy T*S EENTRO = 0.01423982
eigenvalues EBANDS = -566.45359818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34674078 eV
energy without entropy = -91.36098060 energy(sigma->0) = -91.35148739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2266169E-03 (-0.4852586E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0598004 magnetization
Broyden mixing:
rms(total) = 0.10193E-02 rms(broyden)= 0.10186E-02
rms(prec ) = 0.13135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.3402 4.0786 2.4903 2.4903 1.8339 1.1283 1.1283 1.0455 1.0455 0.9276
0.9276 0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.27555370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80828011
PAW double counting = 5883.15345930 -5821.69427973
entropy T*S EENTRO = 0.01424986
eigenvalues EBANDS = -566.46477287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34696740 eV
energy without entropy = -91.36121726 energy(sigma->0) = -91.35171735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1055429E-03 (-0.1027092E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0597301 magnetization
Broyden mixing:
rms(total) = 0.46026E-03 rms(broyden)= 0.46018E-03
rms(prec ) = 0.59242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0332
7.6531 4.3167 2.6989 2.4165 1.9470 1.0354 1.0354 1.1622 1.1622 1.1219
1.1219 0.9495 0.9219 0.9219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.25643911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80760227
PAW double counting = 5882.96612944 -5821.50699031
entropy T*S EENTRO = 0.01424095
eigenvalues EBANDS = -566.48326581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34707294 eV
energy without entropy = -91.36131389 energy(sigma->0) = -91.35181993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3938346E-04 (-0.1325862E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0596128 magnetization
Broyden mixing:
rms(total) = 0.28762E-03 rms(broyden)= 0.28700E-03
rms(prec ) = 0.38100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0445
7.7413 4.6113 2.6390 2.6390 1.8896 1.8896 0.9903 0.9903 1.1569 1.1569
1.1124 1.1124 0.9149 0.9116 0.9116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.27214388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80870310
PAW double counting = 5883.59004562 -5822.13112870
entropy T*S EENTRO = 0.01423754
eigenvalues EBANDS = -566.46847564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34711232 eV
energy without entropy = -91.36134986 energy(sigma->0) = -91.35185817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1973148E-04 (-0.2768790E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0596166 magnetization
Broyden mixing:
rms(total) = 0.23348E-03 rms(broyden)= 0.23345E-03
rms(prec ) = 0.29399E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
7.9352 4.9418 2.9754 2.5993 2.1146 1.9784 1.0143 1.0143 1.1785 1.1785
1.1188 1.1188 0.9368 0.9368 0.8954 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.26869495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80843323
PAW double counting = 5883.67893504 -5822.22001599
entropy T*S EENTRO = 0.01423961
eigenvalues EBANDS = -566.47167862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34713206 eV
energy without entropy = -91.36137166 energy(sigma->0) = -91.35187859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3914099E-05 (-0.1071125E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0596166 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.47649844
-Hartree energ DENC = -3045.26851427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80845546
PAW double counting = 5883.70694691 -5822.24802056
entropy T*S EENTRO = 0.01424157
eigenvalues EBANDS = -566.47189471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34713597 eV
energy without entropy = -91.36137754 energy(sigma->0) = -91.35188316
--------------------------------------------------------------------------------------------------------
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 -79.6846 2 -79.7146 3 -79.7265 4 -79.7257 5 -93.1557
6 -93.1389 7 -93.1506 8 -93.1434 9 -39.6880 10 -39.6637
11 -39.6973 12 -39.6433 13 -39.6951 14 -39.6836 15 -40.4412
16 -39.7016 17 -39.6595 18 -40.4509
E-fermi : -5.7230 XC(G=0): -2.5952 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3161 2.00000
2 -23.7933 2.00000
3 -23.7858 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.760 20.566 0.055 0.027 -0.004 -0.069 -0.034 0.005
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-0.021 0.027 0.012 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.004 -0.036 0.065 -10.341 0.048 -0.087 12.784
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0.027 -0.034 -0.017 12.668 -0.087 0.022 -15.568 0.117
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total augmentation occupancy for first ion, spin component: 1
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0.149 0.140 2.262 -0.027 0.070 0.279 -0.018 0.049
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-0.005 -0.002 0.049 -0.088 0.407 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 77.01336 1260.88123 -260.42021 -80.95832 -61.23355 -725.18089
Hartree 786.70523 1708.27758 550.27944 -58.74981 -40.55988 -469.40603
E(xc) -204.61940 -204.02197 -204.70021 -0.05297 -0.08787 -0.63172
Local -1444.53631 -3529.23648 -874.78319 138.51118 98.09620 1169.93799
n-local 15.18678 14.34353 14.86041 -0.06919 0.19722 0.68291
augment 7.61564 6.96343 7.88540 0.05867 0.06290 0.79307
Kinetic 752.01277 732.57680 756.40910 1.07913 3.11603 23.61310
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0888784 -2.6828326 -2.9361974 -0.1813025 -0.4089484 -0.1915571
in kB -4.9489309 -4.2983736 -4.7043090 -0.2904787 -0.6552078 -0.3069085
external PRESSURE = -4.6505378 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.189E+03 0.592E+02 0.371E+02 -.207E+03 -.679E+02 -.125E+01 0.177E+02 0.864E+01 0.832E-04 0.247E-03 0.197E-03
-.118E+03 -.411E+02 0.166E+03 0.120E+03 0.424E+02 -.184E+03 -.206E+01 -.118E+01 0.184E+02 0.159E-03 0.145E-03 -.337E-03
0.704E+02 0.541E+02 -.189E+03 -.652E+02 -.590E+02 0.207E+03 -.520E+01 0.472E+01 -.183E+02 0.699E-05 -.101E-03 0.533E-03
0.962E+02 -.157E+03 0.213E+02 -.109E+03 0.168E+03 -.300E+02 0.132E+02 -.109E+02 0.858E+01 0.186E-03 0.163E-04 0.633E-04
0.114E+03 0.139E+03 -.269E+02 -.116E+03 -.142E+03 0.269E+02 0.236E+01 0.246E+01 0.918E-01 -.487E-04 0.406E-03 0.387E-03
-.168E+03 0.776E+02 0.405E+02 0.171E+03 -.785E+02 -.404E+02 -.350E+01 0.721E+00 0.339E-01 -.614E-04 0.325E-03 -.857E-04
0.112E+03 -.881E+02 -.130E+03 -.114E+03 0.898E+02 0.132E+03 0.163E+01 -.157E+01 -.207E+01 0.151E-03 -.483E-03 0.129E-03
-.807E+02 -.151E+03 0.589E+02 0.825E+02 0.154E+03 -.595E+02 -.177E+01 -.312E+01 0.576E+00 0.836E-04 -.254E-03 -.880E-04
0.816E+01 0.399E+02 -.330E+02 -.806E+01 -.424E+02 0.350E+02 -.100E+00 0.244E+01 -.207E+01 -.296E-04 -.133E-05 0.399E-04
0.459E+02 0.168E+02 0.246E+02 -.484E+02 -.169E+02 -.265E+02 0.250E+01 0.163E+00 0.191E+01 -.197E-04 0.158E-04 0.363E-04
-.299E+02 0.253E+02 0.395E+02 0.311E+02 -.268E+02 -.421E+02 -.120E+01 0.146E+01 0.262E+01 0.209E-04 0.889E-05 -.477E-04
-.459E+02 0.694E+01 -.282E+02 0.480E+02 -.680E+01 0.305E+02 -.209E+01 -.182E+00 -.233E+01 0.194E-04 0.324E-04 0.263E-04
0.514E+02 -.142E+02 -.863E+01 -.546E+02 0.147E+02 0.835E+01 0.313E+01 -.475E+00 0.295E+00 -.169E-04 -.338E-04 0.522E-04
-.498E+01 -.248E+02 -.485E+02 0.613E+01 0.261E+02 0.511E+02 -.117E+01 -.129E+01 -.266E+01 0.832E-05 -.111E-04 0.387E-04
0.536E+01 -.126E+02 0.291E+02 -.420E+01 0.145E+02 -.341E+02 -.110E+01 -.173E+01 0.475E+01 0.315E-04 0.134E-06 0.317E-04
0.463E+00 -.319E+02 0.432E+02 -.112E+01 0.337E+02 -.459E+02 0.646E+00 -.171E+01 0.268E+01 0.273E-04 0.115E-04 -.304E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.138E+01 -.180E+01 -.792E-05 -.780E-05 -.231E-05
0.161E+02 -.417E+01 -.130E+02 -.173E+02 0.232E+01 0.181E+02 0.113E+01 0.178E+01 -.474E+01 0.404E-04 0.226E-04 -.136E-05
-----------------------------------------------------------------------------------------------
-.298E+01 -.786E+01 -.146E+02 0.462E-13 -.240E-13 -.110E-12 0.297E+01 0.783E+01 0.146E+02 0.634E-03 0.339E-03 0.942E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72178 2.11811 4.94317 0.127940 0.098969 -0.037005
5.60190 4.51454 4.02195 -0.065661 0.107951 -0.009633
3.29402 3.55506 6.74676 0.002255 -0.167356 -0.047077
3.67843 5.85732 5.38700 0.043014 -0.005741 -0.074626
3.36263 2.16083 5.86315 -0.062158 0.071279 0.081979
6.03110 2.99023 4.44957 -0.061762 -0.120472 0.052353
2.96423 5.16318 6.69315 -0.035331 0.046235 0.032771
5.06484 5.99084 4.51144 0.038912 -0.050461 0.006847
3.40608 1.02794 6.82330 -0.005068 0.011081 -0.011817
2.17747 2.08834 4.96007 0.033859 -0.008333 0.023747
6.58537 2.31710 3.24963 0.007638 -0.006510 0.003153
7.02222 3.07500 5.56111 -0.008393 -0.045479 -0.000196
1.49838 5.38303 6.55770 0.019655 -0.013087 0.008922
3.50885 5.76872 7.93875 -0.015769 -0.018319 -0.000032
3.23480 8.77619 4.13595 0.054906 0.161135 -0.279591
4.77101 6.77390 3.28989 -0.013387 0.015518 -0.020406
6.10258 6.63959 5.36208 0.026564 -0.004400 -0.008325
3.07519 8.52524 4.81589 -0.087214 -0.072011 0.278935
-----------------------------------------------------------------------------------
total drift: -0.015174 -0.025864 -0.018645
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471359701 eV
energy without entropy= -91.3613775386 energy(sigma->0) = -91.35188316
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.972 0.005 4.213
2 1.236 2.975 0.005 4.216
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.672 0.953 0.303 1.928
6 0.672 0.955 0.305 1.932
7 0.673 0.958 0.307 1.938
8 0.673 0.956 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.181
User time (sec): 158.309
System time (sec): 0.872
Elapsed time (sec): 159.570
Maximum memory used (kb): 889092.
Average memory used (kb): N/A
Minor page faults: 157304
Major page faults: 0
Voluntary context switches: 4557