./iterations/neb0_image01_iter13_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 21:04:00
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 0.468 0.244 0.471- 5 1.64 6 1.65
2 0.560 0.476 0.366- 8 1.65 6 1.65
3 0.332 0.379 0.658- 7 1.64 5 1.64
4 0.274 0.647 0.629- 18 0.93 7 1.68
5 0.327 0.251 0.557- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.602 0.330 0.432- 11 1.49 12 1.50 1 1.65 2 1.65
7 0.267 0.512 0.729- 13 1.49 14 1.49 3 1.64 4 1.68
8 0.526 0.637 0.371- 16 1.48 17 1.50 15 1.50 2 1.65
9 0.317 0.127 0.638- 5 1.49
10 0.214 0.264 0.461- 5 1.49
11 0.675 0.249 0.330- 6 1.49
12 0.685 0.350 0.555- 6 1.50
13 0.121 0.488 0.748- 7 1.49
14 0.342 0.531 0.856- 7 1.49
15 0.388 0.684 0.336- 8 1.50
16 0.613 0.704 0.272- 8 1.48
17 0.559 0.689 0.507- 8 1.50
18 0.340 0.711 0.616- 4 0.93
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)
0.467615890 0.243578540 0.471418470
0.560436910 0.475646200 0.365728010
0.331744330 0.378973920 0.658420490
0.273579630 0.647113230 0.629016200
0.327425200 0.250587910 0.556552320
0.602263320 0.329839040 0.431638030
0.266861140 0.511962270 0.728790010
0.526089760 0.636951550 0.370820280
0.316661760 0.126520020 0.638056840
0.213666600 0.264347850 0.461220900
0.675286500 0.248834290 0.329944580
0.684982440 0.350240590 0.554537840
0.121323580 0.488120300 0.747961810
0.341817170 0.531348600 0.856183260
0.387840440 0.684081050 0.335992650
0.613077710 0.704391480 0.271770200
0.559164590 0.689293850 0.507210090
0.340249150 0.710687250 0.615796000
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)
0.46761589 0.24357854 0.47141847
0.56043691 0.47564620 0.36572801
0.33174433 0.37897392 0.65842049
0.27357963 0.64711323 0.62901620
0.32742520 0.25058791 0.55655232
0.60226332 0.32983904 0.43163803
0.26686114 0.51196227 0.72879001
0.52608976 0.63695155 0.37082028
0.31666176 0.12652002 0.63805684
0.21366660 0.26434785 0.46122090
0.67528650 0.24883429 0.32994458
0.68498244 0.35024059 0.55453784
0.12132358 0.48812030 0.74796181
0.34181717 0.53134860 0.85618326
0.38784044 0.68408105 0.33599265
0.61307771 0.70439148 0.27177020
0.55916459 0.68929385 0.50721009
0.34024915 0.71068725 0.61579600
position of ions in cartesian coordinates (Angst):
4.67615890 2.43578540 4.71418470
5.60436910 4.75646200 3.65728010
3.31744330 3.78973920 6.58420490
2.73579630 6.47113230 6.29016200
3.27425200 2.50587910 5.56552320
6.02263320 3.29839040 4.31638030
2.66861140 5.11962270 7.28790010
5.26089760 6.36951550 3.70820280
3.16661760 1.26520020 6.38056840
2.13666600 2.64347850 4.61220900
6.75286500 2.48834290 3.29944580
6.84982440 3.50240590 5.54537840
1.21323580 4.88120300 7.47961810
3.41817170 5.31348600 8.56183260
3.87840440 6.84081050 3.35992650
6.13077710 7.04391480 2.71770200
5.59164590 6.89293850 5.07210090
3.40249150 7.10687250 6.15796000
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
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 : 624
total energy-change (2. order) : 0.3655634E+03 (-0.1429789E+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 = 853.22395707
-Hartree energ DENC = -2648.01788849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79943749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295691
eigenvalues EBANDS = -272.16986511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.56341586 eV
energy without entropy = 365.56045895 energy(sigma->0) = 365.56243022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3630130E+03 (-0.3511298E+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 = 853.22395707
-Hartree energ DENC = -2648.01788849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79943749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00287111
eigenvalues EBANDS = -635.18277457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55042058 eV
energy without entropy = 2.54754948 energy(sigma->0) = 2.54946355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9825015E+02 (-0.9792804E+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 = 853.22395707
-Hartree energ DENC = -2648.01788849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79943749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02092318
eigenvalues EBANDS = -733.45097454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69972730 eV
energy without entropy = -95.72065049 energy(sigma->0) = -95.70670170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4415137E+01 (-0.4404251E+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 = 853.22395707
-Hartree energ DENC = -2648.01788849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79943749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03251819
eigenvalues EBANDS = -737.87770661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11486436 eV
energy without entropy = -100.14738255 energy(sigma->0) = -100.12570376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8656850E-01 (-0.8652342E-01)
number of electron 50.0000024 magnetization
augmentation part 2.6925293 magnetization
Broyden mixing:
rms(total) = 0.22161E+01 rms(broyden)= 0.22151E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2648.01788849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79943749
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03201362
eigenvalues EBANDS = -737.96377054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20143286 eV
energy without entropy = -100.23344648 energy(sigma->0) = -100.21210407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8720539E+01 (-0.3148620E+01)
number of electron 50.0000020 magnetization
augmentation part 2.1265647 magnetization
Broyden mixing:
rms(total) = 0.11631E+01 rms(broyden)= 0.11627E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2751.34857428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60051147
PAW double counting = 3084.01628601 -3022.44675651
entropy T*S EENTRO = 0.02056787
eigenvalues EBANDS = -631.18203656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.48089374 eV
energy without entropy = -91.50146161 energy(sigma->0) = -91.48774969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7963204E+00 (-0.1836262E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0377193 magnetization
Broyden mixing:
rms(total) = 0.48285E+00 rms(broyden)= 0.48278E+00
rms(prec ) = 0.58941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
1.1486 1.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2777.01269438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66534061
PAW double counting = 4672.11926534 -4610.66772513
entropy T*S EENTRO = 0.01918966
eigenvalues EBANDS = -606.66705774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68457336 eV
energy without entropy = -90.70376303 energy(sigma->0) = -90.69096992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3775595E+00 (-0.5480671E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0600579 magnetization
Broyden mixing:
rms(total) = 0.17113E+00 rms(broyden)= 0.17112E+00
rms(prec ) = 0.23183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1952 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2791.64805219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88603801
PAW double counting = 5352.83152586 -5291.38471704
entropy T*S EENTRO = 0.01854166
eigenvalues EBANDS = -592.86945841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30701386 eV
energy without entropy = -90.32555551 energy(sigma->0) = -90.31319441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8736527E-01 (-0.1398485E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0633435 magnetization
Broyden mixing:
rms(total) = 0.42949E-01 rms(broyden)= 0.42926E-01
rms(prec ) = 0.84512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5275
2.3942 1.1031 1.1031 1.5098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2807.78828485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93416499
PAW double counting = 5650.68301910 -5589.29486127
entropy T*S EENTRO = 0.01841224
eigenvalues EBANDS = -577.63120706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21964859 eV
energy without entropy = -90.23806083 energy(sigma->0) = -90.22578600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5430873E-02 (-0.4571228E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0529169 magnetization
Broyden mixing:
rms(total) = 0.31601E-01 rms(broyden)= 0.31587E-01
rms(prec ) = 0.53189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5456
2.2817 2.2817 0.9224 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2816.66724895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31325780
PAW double counting = 5684.48361433 -5623.11128897
entropy T*S EENTRO = 0.01835287
eigenvalues EBANDS = -569.11001306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21421771 eV
energy without entropy = -90.23257058 energy(sigma->0) = -90.22033534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4117540E-02 (-0.6795621E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0554330 magnetization
Broyden mixing:
rms(total) = 0.12913E-01 rms(broyden)= 0.12912E-01
rms(prec ) = 0.31164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5452
2.6371 1.9837 1.0252 1.1625 1.2313 1.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2817.42963198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25085151
PAW double counting = 5629.96356205 -5568.55839263
entropy T*S EENTRO = 0.01818691
eigenvalues EBANDS = -568.32201937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21833525 eV
energy without entropy = -90.23652216 energy(sigma->0) = -90.22439756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3662926E-02 (-0.7087093E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0599900 magnetization
Broyden mixing:
rms(total) = 0.13815E-01 rms(broyden)= 0.13805E-01
rms(prec ) = 0.23616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.6251 2.6251 0.9616 1.1354 1.1354 1.0743 1.0743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2819.75401308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31861589
PAW double counting = 5628.33594534 -5566.91750737
entropy T*S EENTRO = 0.01804207
eigenvalues EBANDS = -566.08218929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22199818 eV
energy without entropy = -90.24004025 energy(sigma->0) = -90.22801220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2337789E-02 (-0.2073525E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0576147 magnetization
Broyden mixing:
rms(total) = 0.72048E-02 rms(broyden)= 0.72025E-02
rms(prec ) = 0.14524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
3.3625 2.4634 2.1511 0.9442 1.0952 1.0952 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2820.74049551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31848554
PAW double counting = 5615.14954447 -5553.73142869
entropy T*S EENTRO = 0.01814889
eigenvalues EBANDS = -565.09769892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22433597 eV
energy without entropy = -90.24248486 energy(sigma->0) = -90.23038560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3033995E-02 (-0.1269368E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0566094 magnetization
Broyden mixing:
rms(total) = 0.59412E-02 rms(broyden)= 0.59387E-02
rms(prec ) = 0.93171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6903
4.2366 2.4275 2.4275 1.1438 1.1438 1.0529 0.8787 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.18803112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35456390
PAW double counting = 5624.07266598 -5562.65398141
entropy T*S EENTRO = 0.01811900
eigenvalues EBANDS = -563.68981458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22736996 eV
energy without entropy = -90.24548897 energy(sigma->0) = -90.23340963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1947090E-02 (-0.2873814E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0558664 magnetization
Broyden mixing:
rms(total) = 0.47070E-02 rms(broyden)= 0.47062E-02
rms(prec ) = 0.68978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
5.0777 2.6482 2.3329 1.4769 1.0610 1.0610 1.0874 1.0874 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.66966869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36567176
PAW double counting = 5627.30412144 -5565.88775626
entropy T*S EENTRO = 0.01806504
eigenvalues EBANDS = -563.21885862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22931705 eV
energy without entropy = -90.24738210 energy(sigma->0) = -90.23533874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1419608E-02 (-0.8368351E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0579857 magnetization
Broyden mixing:
rms(total) = 0.36137E-02 rms(broyden)= 0.36089E-02
rms(prec ) = 0.50058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
5.7845 2.8695 2.4524 1.8321 1.0117 1.0117 1.1484 1.1484 1.0740 0.9127
0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.56370985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34802194
PAW double counting = 5621.03843751 -5559.61729843
entropy T*S EENTRO = 0.01801068
eigenvalues EBANDS = -563.31330678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23073666 eV
energy without entropy = -90.24874734 energy(sigma->0) = -90.23674022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.6424905E-03 (-0.1010703E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0579192 magnetization
Broyden mixing:
rms(total) = 0.29505E-02 rms(broyden)= 0.29503E-02
rms(prec ) = 0.37608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8841
6.4024 3.0107 2.3823 2.3823 1.0580 1.0580 1.1564 1.1564 1.1033 0.9936
0.9936 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.63706201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34838390
PAW double counting = 5622.84626598 -5561.42577934
entropy T*S EENTRO = 0.01802778
eigenvalues EBANDS = -563.24032374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23137915 eV
energy without entropy = -90.24940694 energy(sigma->0) = -90.23738841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3727889E-03 (-0.1503511E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0574613 magnetization
Broyden mixing:
rms(total) = 0.77808E-03 rms(broyden)= 0.77467E-03
rms(prec ) = 0.10851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.0443 3.6391 2.5264 2.3063 1.5998 1.0550 1.0550 1.1163 1.1163 0.9105
0.9105 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.63686106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34750499
PAW double counting = 5624.90980914 -5563.48949038
entropy T*S EENTRO = 0.01803858
eigenvalues EBANDS = -563.23986148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23175194 eV
energy without entropy = -90.24979052 energy(sigma->0) = -90.23776480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9824540E-04 (-0.1754729E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0572471 magnetization
Broyden mixing:
rms(total) = 0.72505E-03 rms(broyden)= 0.72471E-03
rms(prec ) = 0.92547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9220
7.2356 3.8137 2.6455 2.1375 1.9029 1.0556 1.0556 1.1178 1.1178 1.0730
1.0730 0.9665 0.9081 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.66370452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34946835
PAW double counting = 5626.20708076 -5564.78732794
entropy T*S EENTRO = 0.01803396
eigenvalues EBANDS = -563.21450906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23185019 eV
energy without entropy = -90.24988415 energy(sigma->0) = -90.23786151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.6125936E-04 (-0.1248041E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0570291 magnetization
Broyden mixing:
rms(total) = 0.89464E-03 rms(broyden)= 0.89447E-03
rms(prec ) = 0.11265E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9854
7.5792 4.2040 2.6404 2.6404 1.8021 1.8021 1.0663 1.0663 1.0592 1.0592
1.0912 1.0912 0.9199 0.8799 0.8799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.67965114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35080058
PAW double counting = 5626.23211508 -5564.81280837
entropy T*S EENTRO = 0.01803233
eigenvalues EBANDS = -563.19950818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23191145 eV
energy without entropy = -90.24994377 energy(sigma->0) = -90.23792222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.3778604E-04 (-0.8823215E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0571078 magnetization
Broyden mixing:
rms(total) = 0.29138E-03 rms(broyden)= 0.29122E-03
rms(prec ) = 0.37270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9885
7.6805 4.5403 2.8546 2.8546 1.9973 1.7929 1.0586 1.0586 1.0978 1.0978
1.0956 1.0956 0.8977 0.8977 0.8982 0.8982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.63859792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34864662
PAW double counting = 5624.77311426 -5563.35328562
entropy T*S EENTRO = 0.01802373
eigenvalues EBANDS = -563.23895857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23194923 eV
energy without entropy = -90.24997297 energy(sigma->0) = -90.23795714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7310901E-05 (-0.1202264E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0571078 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.22395707
-Hartree energ DENC = -2822.62781663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34796494
PAW double counting = 5624.46585045 -5563.04575104
entropy T*S EENTRO = 0.01802047
eigenvalues EBANDS = -563.24933300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23195654 eV
energy without entropy = -90.24997701 energy(sigma->0) = -90.23796337
--------------------------------------------------------------------------------------------------------
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 -79.6697 2 -79.7442 3 -79.7131 4 -79.5314 5 -93.1489
6 -93.1954 7 -93.0859 8 -92.8181 9 -39.6979 10 -39.6894
11 -39.6680 12 -39.6559 13 -39.6093 14 -39.6573 15 -39.7575
16 -39.5855 17 -39.7616 18 -44.4313
E-fermi : -5.7920 XC(G=0): -2.6582 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1943 2.00000
2 -23.9710 2.00000
3 -23.6760 2.00000
4 -23.3536 2.00000
5 -14.1458 2.00000
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band No. band energies occupation
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band No. band energies occupation
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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
13.676 -16.757 -0.044 -0.022 0.004 0.055 0.028 -0.005
-16.757 20.561 0.056 0.028 -0.005 -0.070 -0.036 0.006
-0.044 0.056 -10.244 0.010 -0.036 12.654 -0.013 0.048
-0.022 0.028 0.010 -10.246 0.059 -0.013 12.656 -0.078
0.004 -0.005 -0.036 0.059 -10.346 0.048 -0.078 12.790
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0.028 -0.036 -0.013 12.656 -0.078 0.018 -15.551 0.105
-0.005 0.006 0.048 -0.078 12.790 -0.064 0.105 -15.732
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.152 0.076 -0.014 0.062 0.031 -0.005
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0.152 0.142 2.264 -0.017 0.069 0.278 -0.013 0.049
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-0.005 -0.002 0.049 -0.081 0.417 0.014 -0.023 0.079
------------------------ 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 -15.76659 977.29240 -108.30386 -61.62162 -23.52403 -582.35079
Hartree 724.21224 1393.62754 704.81856 -56.98451 -8.82382 -421.64501
E(xc) -204.13827 -203.30189 -204.36964 0.08264 -0.06873 -0.33042
Local -1287.57407 -2919.29196 -1192.78609 127.86255 29.32712 990.64091
n-local 15.91188 14.85529 15.13435 -0.82449 -0.26086 0.26076
augment 7.39310 6.45102 8.42116 -0.53752 0.26801 0.49444
Kinetic 750.23211 717.95733 765.75532 -6.16933 4.47948 12.20334
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1965423 -4.8772273 -3.7971557 1.8077212 1.3971736 -0.7267721
in kB -3.5192502 -7.8141830 -6.0837168 2.8962900 2.2385199 -1.1644178
external PRESSURE = -5.8057167 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
-----------------------------------------------------------------------------------------------
-.290E+02 0.180E+03 0.645E+02 0.306E+02 -.198E+03 -.735E+02 -.154E+01 0.179E+02 0.903E+01 -.151E-03 -.102E-02 0.262E-03
-.695E+02 -.431E+02 0.131E+03 0.693E+02 0.392E+02 -.145E+03 0.281E-01 0.378E+01 0.142E+02 0.262E-03 0.638E-03 0.382E-03
0.151E+02 0.467E+02 -.119E+03 -.159E+01 -.478E+02 0.126E+03 -.135E+02 0.101E+01 -.678E+01 -.470E-04 -.560E-03 0.304E-03
0.101E+03 -.145E+03 0.925E+01 -.134E+03 0.140E+03 -.220E+02 0.304E+02 0.285E+01 0.134E+02 -.906E-03 0.119E-02 -.753E-04
0.119E+03 0.130E+03 0.329E+01 -.121E+03 -.132E+03 -.355E+01 0.265E+01 0.198E+01 0.261E+00 -.335E-03 -.383E-03 0.323E-03
-.161E+03 0.622E+02 0.159E+02 0.164E+03 -.641E+02 -.148E+02 -.361E+01 0.199E+01 -.115E+01 0.873E-03 -.242E-02 0.115E-02
0.757E+02 -.293E+02 -.145E+03 -.774E+02 0.291E+02 0.149E+03 0.180E+01 0.121E+01 -.418E+01 -.169E-03 0.828E-03 -.302E-03
-.695E+01 -.136E+03 0.445E+02 0.808E+01 0.142E+03 -.447E+02 -.812E+00 -.502E+01 0.235E+00 -.541E-03 0.295E-02 0.494E-04
0.126E+02 0.428E+02 -.243E+02 -.128E+02 -.454E+02 0.261E+02 0.226E+00 0.264E+01 -.175E+01 -.480E-04 -.868E-04 0.385E-04
0.439E+02 0.112E+02 0.291E+02 -.463E+02 -.110E+02 -.311E+02 0.240E+01 -.291E+00 0.203E+01 -.461E-04 -.695E-04 0.627E-04
-.334E+02 0.280E+02 0.314E+02 0.349E+02 -.296E+02 -.335E+02 -.155E+01 0.175E+01 0.216E+01 0.925E-04 -.212E-03 -.221E-04
-.409E+02 0.225E+01 -.321E+02 0.426E+02 -.177E+01 0.346E+02 -.173E+01 -.400E+00 -.257E+01 0.119E-03 -.100E-03 0.154E-03
0.481E+02 0.319E+01 -.198E+02 -.512E+02 -.363E+01 0.203E+02 0.313E+01 0.503E+00 -.400E+00 -.403E-04 0.259E-04 0.178E-04
-.125E+02 -.928E+01 -.463E+02 0.140E+02 0.975E+01 0.489E+02 -.159E+01 -.385E+00 -.270E+01 0.198E-05 0.515E-04 0.641E-04
0.285E+02 -.239E+02 0.225E+02 -.313E+02 0.244E+02 -.231E+02 0.279E+01 -.106E+01 0.726E+00 0.154E-04 0.149E-03 -.297E-05
-.238E+02 -.274E+02 0.291E+02 0.258E+02 0.289E+02 -.313E+02 -.184E+01 -.145E+01 0.212E+01 -.273E-04 0.180E-03 -.288E-04
-.206E+02 -.292E+02 -.241E+02 0.213E+02 0.302E+02 0.268E+02 -.738E+00 -.106E+01 -.272E+01 -.329E-04 0.174E-03 0.375E-04
-.568E+02 -.818E+02 0.773E+01 0.652E+02 0.897E+02 -.933E+01 -.668E+01 -.670E+01 0.156E+01 -.620E-03 -.416E-03 0.145E-03
-----------------------------------------------------------------------------------------------
-.992E+01 -.193E+02 -.235E+02 -.995E-13 0.995E-13 -.515E-13 0.992E+01 0.193E+02 0.235E+02 -.160E-02 0.923E-03 0.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67616 2.43579 4.71418 0.071711 0.048692 -0.037076
5.60437 4.75646 3.65728 -0.216487 -0.205242 0.070656
3.31744 3.78974 6.58420 0.079554 -0.036805 -0.054231
2.73580 6.47113 6.29016 -1.936527 -2.231533 0.738041
3.27425 2.50588 5.56552 0.036665 0.010874 0.003088
6.02263 3.29839 4.31638 -0.179947 0.132736 -0.082617
2.66861 5.11962 7.28790 0.060058 0.935550 -0.533502
5.26090 6.36952 3.70820 0.315123 0.252102 0.016904
3.16662 1.26520 6.38057 -0.002399 -0.008960 -0.038901
2.13667 2.64348 4.61221 0.009271 -0.010563 0.014701
6.75286 2.48834 3.29945 -0.061777 0.157734 0.025348
6.84982 3.50241 5.54538 -0.060128 0.085790 -0.091802
1.21324 4.88120 7.47962 0.042123 0.070488 0.036689
3.41817 5.31349 8.56183 -0.041897 0.083144 -0.049762
3.87840 6.84081 3.35993 -0.010709 -0.519803 0.096890
6.13078 7.04391 2.71770 0.210170 0.041245 -0.097265
5.59165 6.89294 5.07210 -0.052568 -0.008580 0.026130
3.40249 7.10687 6.15796 1.737763 1.203131 -0.043292
-----------------------------------------------------------------------------------
total drift: -0.005461 -0.002539 0.002830
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2319565427 eV
energy without entropy= -90.2499770129 energy(sigma->0) = -90.23796337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.213
2 1.231 2.972 0.004 4.206
3 1.234 2.982 0.004 4.220
4 1.236 2.973 0.010 4.218
5 0.671 0.957 0.308 1.937
6 0.669 0.943 0.298 1.910
7 0.669 0.942 0.292 1.903
8 0.683 0.975 0.204 1.862
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.149 0.001 0.000 0.149
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.165 0.007 0.001 0.172
--------------------------------------------------
tot 9.16 15.73 1.13 26.01
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.999
User time (sec): 158.079
System time (sec): 0.920
Elapsed time (sec): 159.307
Maximum memory used (kb): 894684.
Average memory used (kb): N/A
Minor page faults: 169482
Major page faults: 0
Voluntary context switches: 4248