iterations/neb0_image06_iter27_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 21:43:26
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 0.469 0.227 0.481- 6 1.64 5 1.65
2 0.545 0.470 0.394- 8 1.64 6 1.66
3 0.332 0.366 0.667- 5 1.62 7 1.66
4 0.357 0.608 0.558- 7 1.69 8 1.85
5 0.332 0.233 0.573- 9 1.49 10 1.50 3 1.62 1 1.65
6 0.598 0.319 0.439- 12 1.50 11 1.51 1 1.64 2 1.66
7 0.289 0.524 0.687- 14 1.48 13 1.50 3 1.66 4 1.69
8 0.499 0.621 0.441- 17 1.45 16 1.58 2 1.64 4 1.85
9 0.330 0.112 0.660- 5 1.49
10 0.216 0.235 0.478- 5 1.50
11 0.666 0.243 0.328- 6 1.51
12 0.694 0.331 0.554- 6 1.50
13 0.139 0.518 0.704- 7 1.50
14 0.339 0.556 0.822- 7 1.48
15 0.351 0.793 0.422-
16 0.528 0.685 0.300- 8 1.58
17 0.591 0.682 0.535- 8 1.45
18 0.335 0.753 0.488-
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)
0.469147050 0.226514660 0.481499100
0.545091910 0.470050510 0.394465430
0.332483100 0.365692150 0.666782710
0.357024490 0.607916900 0.557969670
0.331647700 0.233307160 0.573025310
0.597866390 0.318572360 0.438640110
0.288527340 0.523985740 0.687140290
0.499202260 0.620669110 0.440843000
0.329567390 0.111668080 0.659740910
0.215631910 0.235099010 0.478413240
0.666369530 0.242878890 0.327530950
0.693626330 0.330562790 0.553816090
0.139200400 0.517838660 0.704265310
0.339460580 0.555788010 0.822208740
0.350770960 0.792735110 0.422215010
0.528286740 0.684571280 0.299591250
0.591370130 0.681523700 0.534850360
0.334811930 0.753143820 0.488060500
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)
0.46914705 0.22651466 0.48149910
0.54509191 0.47005051 0.39446543
0.33248310 0.36569215 0.66678271
0.35702449 0.60791690 0.55796967
0.33164770 0.23330716 0.57302531
0.59786639 0.31857236 0.43864011
0.28852734 0.52398574 0.68714029
0.49920226 0.62066911 0.44084300
0.32956739 0.11166808 0.65974091
0.21563191 0.23509901 0.47841324
0.66636953 0.24287889 0.32753095
0.69362633 0.33056279 0.55381609
0.13920040 0.51783866 0.70426531
0.33946058 0.55578801 0.82220874
0.35077096 0.79273511 0.42221501
0.52828674 0.68457128 0.29959125
0.59137013 0.68152370 0.53485036
0.33481193 0.75314382 0.48806050
position of ions in cartesian coordinates (Angst):
4.69147050 2.26514660 4.81499100
5.45091910 4.70050510 3.94465430
3.32483100 3.65692150 6.66782710
3.57024490 6.07916900 5.57969670
3.31647700 2.33307160 5.73025310
5.97866390 3.18572360 4.38640110
2.88527340 5.23985740 6.87140290
4.99202260 6.20669110 4.40843000
3.29567390 1.11668080 6.59740910
2.15631910 2.35099010 4.78413240
6.66369530 2.42878890 3.27530950
6.93626330 3.30562790 5.53816090
1.39200400 5.17838660 7.04265310
3.39460580 5.55788010 8.22208740
3.50770960 7.92735110 4.22215010
5.28286740 6.84571280 2.99591250
5.91370130 6.81523700 5.34850360
3.34811930 7.53143820 4.88060500
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3685175E+03 (-0.1427664E+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 = 1074.07166492
-Hartree energ DENC = -2873.15134308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09193380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00002279
eigenvalues EBANDS = -265.21958920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.51746165 eV
energy without entropy = 368.51748443 energy(sigma->0) = 368.51746924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3647995E+03 (-0.3512429E+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 = 1074.07166492
-Hartree energ DENC = -2873.15134308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09193380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00966816
eigenvalues EBANDS = -630.02875867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71798313 eV
energy without entropy = 3.70831497 energy(sigma->0) = 3.71476041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9841810E+02 (-0.9803472E+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 = 1074.07166492
-Hartree energ DENC = -2873.15134308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09193380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01561372
eigenvalues EBANDS = -728.45280481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.70011745 eV
energy without entropy = -94.71573117 energy(sigma->0) = -94.70532202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4479697E+01 (-0.4467474E+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 = 1074.07166492
-Hartree energ DENC = -2873.15134308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09193380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763923
eigenvalues EBANDS = -732.93452728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.17981441 eV
energy without entropy = -99.19745364 energy(sigma->0) = -99.18569416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9240023E-01 (-0.9236964E-01)
number of electron 49.9999950 magnetization
augmentation part 2.6839952 magnetization
Broyden mixing:
rms(total) = 0.22032E+01 rms(broyden)= 0.22023E+01
rms(prec ) = 0.27166E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -2873.15134308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09193380
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01730148
eigenvalues EBANDS = -733.02658975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.27221464 eV
energy without entropy = -99.28951612 energy(sigma->0) = -99.27798180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8575866E+01 (-0.3084130E+01)
number of electron 49.9999959 magnetization
augmentation part 2.1013261 magnetization
Broyden mixing:
rms(total) = 0.11416E+01 rms(broyden)= 0.11412E+01
rms(prec ) = 0.12759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1560
1.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -2974.10217906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74373603
PAW double counting = 3045.15871330 -2983.46662228
entropy T*S EENTRO = 0.02938774
eigenvalues EBANDS = -628.76620060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69634876 eV
energy without entropy = -90.72573650 energy(sigma->0) = -90.70614467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8235096E+00 (-0.1634025E+00)
number of electron 49.9999960 magnetization
augmentation part 2.0221885 magnetization
Broyden mixing:
rms(total) = 0.47618E+00 rms(broyden)= 0.47608E+00
rms(prec ) = 0.58220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2616
1.0954 1.4279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -2997.90464147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68222890
PAW double counting = 4546.25426748 -4484.62661300
entropy T*S EENTRO = 0.03286263
eigenvalues EBANDS = -606.01775977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.87283912 eV
energy without entropy = -89.90570175 energy(sigma->0) = -89.88379333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3745623E+00 (-0.5678658E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0393202 magnetization
Broyden mixing:
rms(total) = 0.16852E+00 rms(broyden)= 0.16850E+00
rms(prec ) = 0.22920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.1283 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3014.13240884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95105136
PAW double counting = 5241.70025887 -5180.06549795
entropy T*S EENTRO = 0.03141623
eigenvalues EBANDS = -590.68991257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.49827680 eV
energy without entropy = -89.52969303 energy(sigma->0) = -89.50874888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8574659E-01 (-0.1415153E-01)
number of electron 49.9999960 magnetization
augmentation part 2.0407971 magnetization
Broyden mixing:
rms(total) = 0.49693E-01 rms(broyden)= 0.49662E-01
rms(prec ) = 0.92439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4189
2.2499 1.0757 1.0757 1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3029.79883350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89996131
PAW double counting = 5497.54428709 -5435.96059636
entropy T*S EENTRO = 0.03012306
eigenvalues EBANDS = -575.83428794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41253022 eV
energy without entropy = -89.44265328 energy(sigma->0) = -89.42257124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1002082E-01 (-0.2060119E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0337957 magnetization
Broyden mixing:
rms(total) = 0.29003E-01 rms(broyden)= 0.28988E-01
rms(prec ) = 0.60344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
2.1653 2.1653 0.9113 1.0810 1.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3036.18302217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15685114
PAW double counting = 5505.10095944 -5443.52673586
entropy T*S EENTRO = 0.03043276
eigenvalues EBANDS = -569.68781083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40250940 eV
energy without entropy = -89.43294216 energy(sigma->0) = -89.41265365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.8269779E-03 (-0.9871998E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0339487 magnetization
Broyden mixing:
rms(total) = 0.16065E-01 rms(broyden)= 0.16060E-01
rms(prec ) = 0.38772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4936
2.3827 2.3827 1.0090 1.0090 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3040.09631377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24697260
PAW double counting = 5465.50190208 -5403.90725672
entropy T*S EENTRO = 0.03027811
eigenvalues EBANDS = -565.88573481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40333638 eV
energy without entropy = -89.43361449 energy(sigma->0) = -89.41342908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.2772243E-02 (-0.2590629E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0353879 magnetization
Broyden mixing:
rms(total) = 0.10318E-01 rms(broyden)= 0.10310E-01
rms(prec ) = 0.25113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
2.8118 2.5564 1.3332 1.1182 1.0756 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3042.69619729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29934643
PAW double counting = 5443.69533225 -5382.08797045
entropy T*S EENTRO = 0.02980642
eigenvalues EBANDS = -563.35324210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.40610862 eV
energy without entropy = -89.43591504 energy(sigma->0) = -89.41604410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4303836E-02 (-0.1960663E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0373382 magnetization
Broyden mixing:
rms(total) = 0.99954E-02 rms(broyden)= 0.99910E-02
rms(prec ) = 0.16537E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6174
3.2263 2.6577 2.0216 0.9153 1.0641 1.0641 0.9952 0.9952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3044.65476063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31311999
PAW double counting = 5429.54050959 -5367.92003221
entropy T*S EENTRO = 0.03014114
eigenvalues EBANDS = -561.42620645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41041246 eV
energy without entropy = -89.44055360 energy(sigma->0) = -89.42045950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2851420E-02 (-0.8110622E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0358806 magnetization
Broyden mixing:
rms(total) = 0.37986E-02 rms(broyden)= 0.37967E-02
rms(prec ) = 0.80461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7394
4.6215 2.5254 2.2244 0.9871 0.9871 1.1409 1.1409 1.1473 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.03030690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34621056
PAW double counting = 5439.55343997 -5377.93640681
entropy T*S EENTRO = 0.02995960
eigenvalues EBANDS = -560.08297642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41326388 eV
energy without entropy = -89.44322348 energy(sigma->0) = -89.42325041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2927647E-02 (-0.7310022E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0339311 magnetization
Broyden mixing:
rms(total) = 0.46156E-02 rms(broyden)= 0.46128E-02
rms(prec ) = 0.67032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
5.7833 2.7397 2.2214 1.7556 0.9537 0.9537 1.1063 1.1063 0.9868 0.9868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.69322285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35489530
PAW double counting = 5446.12590102 -5384.51197662
entropy T*S EENTRO = 0.02987170
eigenvalues EBANDS = -559.42847619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41619152 eV
energy without entropy = -89.44606322 energy(sigma->0) = -89.42614876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1758006E-02 (-0.4855488E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0357559 magnetization
Broyden mixing:
rms(total) = 0.18717E-02 rms(broyden)= 0.18690E-02
rms(prec ) = 0.30092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
6.4758 2.9157 2.5385 1.8774 1.2049 1.1083 1.1083 0.9938 0.9938 0.8996
0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.44928382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33258473
PAW double counting = 5440.85457326 -5379.23634250
entropy T*S EENTRO = 0.02991593
eigenvalues EBANDS = -559.65621325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41794953 eV
energy without entropy = -89.44786546 energy(sigma->0) = -89.42792151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.8824568E-03 (-0.1034415E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0355617 magnetization
Broyden mixing:
rms(total) = 0.99987E-03 rms(broyden)= 0.99945E-03
rms(prec ) = 0.15034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9668
7.0233 3.3193 2.5239 2.2547 1.5418 1.0657 1.0657 0.9889 0.9889 0.9167
0.9562 0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.57873361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33789814
PAW double counting = 5441.71014318 -5380.09306712
entropy T*S EENTRO = 0.02987837
eigenvalues EBANDS = -559.53176706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41883199 eV
energy without entropy = -89.44871036 energy(sigma->0) = -89.42879145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3374538E-03 (-0.3546839E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0353485 magnetization
Broyden mixing:
rms(total) = 0.50092E-03 rms(broyden)= 0.50076E-03
rms(prec ) = 0.71955E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0279
7.4158 4.0998 2.4983 2.4983 1.7070 1.1033 1.1033 0.9849 0.9849 1.1850
0.9572 0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.53855132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33563984
PAW double counting = 5441.07487112 -5379.45762947
entropy T*S EENTRO = 0.02989260
eigenvalues EBANDS = -559.57020834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41916944 eV
energy without entropy = -89.44906204 energy(sigma->0) = -89.42913364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1336373E-03 (-0.9769582E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0353314 magnetization
Broyden mixing:
rms(total) = 0.24630E-03 rms(broyden)= 0.24622E-03
rms(prec ) = 0.35674E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0240
7.5942 4.3042 2.5498 2.5498 1.8922 1.4121 1.0879 1.0879 0.9799 0.9799
1.0111 1.0111 0.9837 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.51704771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33491138
PAW double counting = 5441.48116434 -5379.86386940
entropy T*S EENTRO = 0.02990011
eigenvalues EBANDS = -559.59117792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41930308 eV
energy without entropy = -89.44920319 energy(sigma->0) = -89.42926978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.4380831E-04 (-0.5549457E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0352892 magnetization
Broyden mixing:
rms(total) = 0.11964E-03 rms(broyden)= 0.11954E-03
rms(prec ) = 0.17736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0583
7.7509 4.8545 2.6901 2.6901 2.1378 1.5980 1.1040 1.1040 0.9837 0.9837
1.0844 1.0844 0.9135 0.9478 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.52835576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33562187
PAW double counting = 5441.92631049 -5380.30924856
entropy T*S EENTRO = 0.02988973
eigenvalues EBANDS = -559.58038078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41934689 eV
energy without entropy = -89.44923662 energy(sigma->0) = -89.42931013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.1481729E-04 (-0.2077245E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0352732 magnetization
Broyden mixing:
rms(total) = 0.12419E-03 rms(broyden)= 0.12416E-03
rms(prec ) = 0.15723E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0513
7.9084 4.9212 2.9276 2.5932 2.1706 1.7447 1.2964 1.2964 1.0692 1.0692
0.9837 0.9837 1.0111 1.0111 0.9168 0.9168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.52962169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33568692
PAW double counting = 5441.88875910 -5380.27177094
entropy T*S EENTRO = 0.02988834
eigenvalues EBANDS = -559.57911956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41936170 eV
energy without entropy = -89.44925005 energy(sigma->0) = -89.42932448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.4501468E-05 (-0.8333523E-07)
number of electron 49.9999960 magnetization
augmentation part 2.0352732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.07166492
-Hartree energ DENC = -3046.52644207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33547983
PAW double counting = 5441.68694470 -5380.06991549
entropy T*S EENTRO = 0.02989196
eigenvalues EBANDS = -559.58214126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.41936621 eV
energy without entropy = -89.44925816 energy(sigma->0) = -89.42933019
--------------------------------------------------------------------------------------------------------
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 -79.5617 2 -79.8057 3 -79.5259 4 -79.3838 5 -92.9969
6 -93.2003 7 -93.2219 8 -93.7877 9 -39.5312 10 -39.5503
11 -39.6582 12 -39.6000 13 -39.7619 14 -39.7317 15 -40.0592
16 -39.6849 17 -39.9264 18 -40.7865
E-fermi : -5.6689 XC(G=0): -2.5986 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1492 2.00000
2 -23.7312 2.00000
3 -23.4280 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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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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-16.734 20.531 0.060 0.028 -0.002 -0.076 -0.036 0.003
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-0.022 0.028 0.012 -10.228 0.060 -0.016 12.631 -0.080
0.002 -0.002 -0.038 0.060 -10.316 0.051 -0.080 12.749
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0.028 -0.036 -0.016 12.631 -0.080 0.021 -15.517 0.108
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.052 -0.083 0.405 0.015 -0.023 0.075
------------------------ 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 -7.69288 1246.13431 -164.37192 -86.26296 -43.03076 -726.10862
Hartree 733.82258 1681.05891 631.64050 -56.90280 -38.29304 -480.57678
E(xc) -203.82816 -203.01881 -203.94708 -0.22085 -0.29368 -0.69713
Local -1306.38493 -3484.14095 -1054.19466 139.30229 80.19132 1187.20670
n-local 12.85726 12.99052 16.11135 1.37670 2.58499 -0.21935
augment 7.65857 7.00159 7.49783 0.04117 -0.30663 0.81896
Kinetic 749.39304 732.11965 751.10799 2.06998 -0.17580 25.41912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6414686 -0.3217331 -8.6229274 -0.5964726 0.6763950 5.8428860
in kB -10.6408104 -0.5154735 -13.8154588 -0.9556549 1.0837047 9.3613395
external PRESSURE = -8.3239142 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.196E+03 0.685E+02 0.352E+02 -.216E+03 -.775E+02 -.824E+00 0.193E+02 0.913E+01 0.170E-03 -.493E-03 -.149E-03
-.975E+02 -.356E+02 0.165E+03 0.973E+02 0.351E+02 -.184E+03 0.344E+00 -.364E+00 0.190E+02 0.917E-04 0.144E-03 -.841E-04
0.545E+02 0.620E+02 -.176E+03 -.461E+02 -.646E+02 0.192E+03 -.849E+01 0.268E+01 -.152E+02 0.316E-05 -.134E-03 0.134E-03
0.772E+02 -.141E+03 -.983E+01 -.817E+02 0.154E+03 0.299E+01 0.513E+01 -.140E+02 0.681E+01 0.156E-03 0.533E-03 0.107E-05
0.119E+03 0.144E+03 -.129E+02 -.121E+03 -.145E+03 0.131E+02 0.258E+01 0.102E+01 -.490E+00 0.211E-03 -.857E-04 -.602E-04
-.173E+03 0.647E+02 0.419E+02 0.176E+03 -.670E+02 -.403E+02 -.275E+01 0.225E+01 -.160E+01 -.131E-03 -.159E-03 0.435E-04
0.109E+03 -.857E+02 -.134E+03 -.111E+03 0.832E+02 0.138E+03 0.176E+01 0.178E+01 -.535E+01 0.432E-04 -.807E-04 0.745E-04
-.432E+02 -.147E+03 0.592E+02 0.552E+02 0.148E+03 -.597E+02 -.127E+02 -.113E+01 0.860E+00 0.114E-03 0.505E-04 -.187E-04
0.107E+02 0.417E+02 -.286E+02 -.107E+02 -.442E+02 0.304E+02 0.348E-01 0.256E+01 -.183E+01 -.343E-05 -.410E-04 -.173E-04
0.457E+02 0.152E+02 0.270E+02 -.481E+02 -.152E+02 -.289E+02 0.239E+01 -.202E-01 0.198E+01 -.690E-06 -.386E-04 0.302E-05
-.325E+02 0.253E+02 0.355E+02 0.336E+02 -.264E+02 -.376E+02 -.140E+01 0.162E+01 0.222E+01 -.411E-05 -.411E-04 0.164E-04
-.453E+02 0.559E+01 -.287E+02 0.471E+02 -.527E+01 0.309E+02 -.197E+01 -.206E+00 -.235E+01 0.873E-05 -.212E-04 -.539E-05
0.496E+02 -.746E+01 -.171E+02 -.525E+02 0.773E+01 0.170E+02 0.302E+01 0.252E+00 -.480E+00 -.254E-04 -.123E-04 0.306E-04
-.439E+01 -.173E+02 -.502E+02 0.578E+01 0.184E+02 0.531E+02 -.106E+01 -.572E+00 -.299E+01 0.458E-05 0.136E-04 0.260E-04
0.982E+01 -.358E+02 0.313E+02 -.925E+01 0.387E+02 -.351E+02 -.681E+00 -.241E+01 0.376E+01 0.259E-04 0.381E-04 0.391E-04
-.125E+02 -.283E+02 0.415E+02 0.121E+02 0.292E+02 -.428E+02 -.689E+00 -.987E+00 0.242E+01 0.168E-04 0.333E-04 0.131E-04
-.401E+02 -.319E+02 -.214E+02 0.427E+02 0.337E+02 0.240E+02 -.214E+01 -.142E+01 -.222E+01 -.236E-04 0.211E-04 -.276E-04
0.237E+02 -.368E+02 -.662E+00 -.250E+02 0.356E+02 0.380E+01 0.124E+01 0.217E+01 -.395E+01 0.323E-04 0.711E-04 -.159E-06
-----------------------------------------------------------------------------------------------
0.162E+02 -.125E+02 -.972E+01 -.355E-14 0.711E-14 0.751E-13 -.162E+02 0.126E+02 0.971E+01 0.688E-03 -.202E-03 0.194E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69147 2.26515 4.81499 -0.112707 -0.032615 0.104073
5.45092 4.70051 3.94465 0.119278 -0.788306 0.287181
3.32483 3.65692 6.66783 -0.082828 0.110949 0.304996
3.57024 6.07917 5.57970 0.625148 -1.224853 -0.025690
3.31648 2.33307 5.73025 0.103114 -0.474849 -0.307781
5.97866 3.18572 4.38640 0.056626 -0.075305 0.060934
2.88527 5.23986 6.87140 0.697665 -0.748458 -0.850340
4.99202 6.20669 4.40843 -0.687196 -0.212828 0.365784
3.29567 1.11668 6.59741 -0.009004 0.110170 -0.065374
2.15632 2.35099 4.78413 0.029964 0.019469 0.093454
6.66370 2.42879 3.27531 -0.245981 0.473295 0.081944
6.93626 3.30563 5.53816 -0.152121 0.105999 -0.105217
1.39200 5.17839 7.04265 0.121068 0.521735 -0.589376
3.39461 5.55788 8.22209 0.331181 0.496983 -0.026936
3.50771 7.92735 4.22215 -0.111633 0.540578 -0.014677
5.28287 6.84571 2.99591 -1.091673 -0.127879 1.118894
5.91370 6.81524 5.34850 0.490220 0.317313 0.381777
3.34812 7.53144 4.88061 -0.081120 0.988601 -0.813646
-----------------------------------------------------------------------------------
total drift: 0.018072 0.021089 -0.006164
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4193662052 eV
energy without entropy= -89.4492581646 energy(sigma->0) = -89.42933019
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.238 2.963 0.005 4.206
3 1.236 2.981 0.005 4.222
4 1.242 2.905 0.004 4.151
5 0.672 0.960 0.311 1.942
6 0.669 0.942 0.295 1.906
7 0.669 0.929 0.282 1.880
8 0.667 0.863 0.244 1.775
9 0.151 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.151
13 0.149 0.001 0.000 0.150
14 0.153 0.001 0.000 0.154
15 0.160 0.001 0.000 0.161
16 0.140 0.001 0.000 0.140
17 0.156 0.001 0.000 0.157
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.14 15.52 1.15 25.81
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.030
User time (sec): 156.833
System time (sec): 1.196
Elapsed time (sec): 158.254
Maximum memory used (kb): 890776.
Average memory used (kb): N/A
Minor page faults: 156700
Major page faults: 0
Voluntary context switches: 4235