iterations/neb0_image04_iter11_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 20:58:19
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 0.230 0.482- 5 1.62 6 1.65
2 0.557 0.466 0.381- 6 1.66 8 1.74
3 0.331 0.373 0.668- 7 1.63 5 1.73
4 0.319 0.644 0.584- 18 0.97 7 1.72
5 0.331 0.232 0.568- 9 1.48 10 1.48 1 1.62 3 1.73
6 0.603 0.316 0.437- 11 1.49 12 1.50 1 1.65 2 1.66
7 0.278 0.524 0.700- 13 1.54 14 1.54 3 1.63 4 1.72
8 0.511 0.632 0.401- 16 1.46 17 1.51 2 1.74
9 0.328 0.116 0.659- 5 1.48
10 0.215 0.239 0.477- 5 1.48
11 0.668 0.239 0.328- 6 1.49
12 0.694 0.331 0.555- 6 1.50
13 0.126 0.506 0.713- 7 1.54
14 0.344 0.550 0.837- 7 1.54
15 0.366 0.765 0.374-
16 0.567 0.694 0.280- 8 1.46
17 0.582 0.679 0.525- 8 1.51
18 0.320 0.738 0.563- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468929720 0.229988980 0.481851610
0.556789190 0.465773310 0.381438180
0.331229780 0.373071740 0.667515270
0.319205680 0.643520130 0.584374990
0.331238370 0.232130550 0.567925490
0.602612590 0.315922190 0.437460430
0.277928870 0.523633910 0.699951730
0.511256330 0.632378880 0.400705210
0.328467870 0.116118860 0.659490090
0.214823020 0.238504450 0.476566860
0.668165010 0.238861910 0.327575550
0.693744940 0.330909040 0.555338040
0.125744550 0.506187670 0.712821120
0.344434350 0.549525790 0.836554200
0.365981750 0.764920170 0.373577640
0.567431360 0.693895540 0.280234070
0.582472160 0.679131760 0.524876540
0.319630600 0.738043080 0.562800980
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)
0.46892972 0.22998898 0.48185161
0.55678919 0.46577331 0.38143818
0.33122978 0.37307174 0.66751527
0.31920568 0.64352013 0.58437499
0.33123837 0.23213055 0.56792549
0.60261259 0.31592219 0.43746043
0.27792887 0.52363391 0.69995173
0.51125633 0.63237888 0.40070521
0.32846787 0.11611886 0.65949009
0.21482302 0.23850445 0.47656686
0.66816501 0.23886191 0.32757555
0.69374494 0.33090904 0.55533804
0.12574455 0.50618767 0.71282112
0.34443435 0.54952579 0.83655420
0.36598175 0.76492017 0.37357764
0.56743136 0.69389554 0.28023407
0.58247216 0.67913176 0.52487654
0.31963060 0.73804308 0.56280098
position of ions in cartesian coordinates (Angst):
4.68929720 2.29988980 4.81851610
5.56789190 4.65773310 3.81438180
3.31229780 3.73071740 6.67515270
3.19205680 6.43520130 5.84374990
3.31238370 2.32130550 5.67925490
6.02612590 3.15922190 4.37460430
2.77928870 5.23633910 6.99951730
5.11256330 6.32378880 4.00705210
3.28467870 1.16118860 6.59490090
2.14823020 2.38504450 4.76566860
6.68165010 2.38861910 3.27575550
6.93744940 3.30909040 5.55338040
1.25744550 5.06187670 7.12821120
3.44434350 5.49525790 8.36554200
3.65981750 7.64920170 3.73577640
5.67431360 6.93895540 2.80234070
5.82472160 6.79131760 5.24876540
3.19630600 7.38043080 5.62800980
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (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) : 0.3591513E+03 (-0.1425400E+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 = 889.13355744
-Hartree energ DENC = -2696.93569674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25611679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01221365
eigenvalues EBANDS = -265.01528273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.15129911 eV
energy without entropy = 359.16351276 energy(sigma->0) = 359.15537033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3529710E+03 (-0.3401651E+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 = 889.13355744
-Hartree energ DENC = -2696.93569674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25611679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295737
eigenvalues EBANDS = -618.00148058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.18027228 eV
energy without entropy = 6.17731490 energy(sigma->0) = 6.17928649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9865672E+02 (-0.9818756E+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 = 889.13355744
-Hartree energ DENC = -2696.93569674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25611679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01249992
eigenvalues EBANDS = -716.66774417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.47644877 eV
energy without entropy = -92.48894869 energy(sigma->0) = -92.48061541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4857020E+01 (-0.4841325E+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 = 889.13355744
-Hartree energ DENC = -2696.93569674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25611679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -721.52386077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.33346902 eV
energy without entropy = -97.34506528 energy(sigma->0) = -97.33733444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1038558E+00 (-0.1037995E+00)
number of electron 50.0000038 magnetization
augmentation part 2.6772794 magnetization
Broyden mixing:
rms(total) = 0.21274E+01 rms(broyden)= 0.21262E+01
rms(prec ) = 0.26475E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2696.93569674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.25611679
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159605
eigenvalues EBANDS = -721.62771632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.43732479 eV
energy without entropy = -97.44892084 energy(sigma->0) = -97.44119014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8404210E+01 (-0.3131129E+01)
number of electron 50.0000034 magnetization
augmentation part 2.0859917 magnetization
Broyden mixing:
rms(total) = 0.10962E+01 rms(broyden)= 0.10958E+01
rms(prec ) = 0.12268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2796.37438554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.79568493
PAW double counting = 2946.89223833 -2885.20118575
entropy T*S EENTRO = 0.01159866
eigenvalues EBANDS = -618.92577456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.03311529 eV
energy without entropy = -89.04471395 energy(sigma->0) = -89.03698151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7162087E+00 (-0.1626661E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0122993 magnetization
Broyden mixing:
rms(total) = 0.47279E+00 rms(broyden)= 0.47273E+00
rms(prec ) = 0.57968E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2359
1.1122 1.3596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2816.17657574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.47262513
PAW double counting = 4265.81396738 -4204.15890529
entropy T*S EENTRO = 0.01159872
eigenvalues EBANDS = -600.04832546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.31690663 eV
energy without entropy = -88.32850535 energy(sigma->0) = -88.32077287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3587271E+00 (-0.6265199E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0340088 magnetization
Broyden mixing:
rms(total) = 0.16810E+00 rms(broyden)= 0.16809E+00
rms(prec ) = 0.22812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.1440 1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2830.21781650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64883259
PAW double counting = 4872.81336591 -4811.15245381
entropy T*S EENTRO = 0.01159819
eigenvalues EBANDS = -586.83041458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.95817956 eV
energy without entropy = -87.96977775 energy(sigma->0) = -87.96204562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8082007E-01 (-0.1328529E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0313802 magnetization
Broyden mixing:
rms(total) = 0.44198E-01 rms(broyden)= 0.44171E-01
rms(prec ) = 0.84074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4604
2.3538 1.0535 1.0535 1.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2845.69610427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.62563785
PAW double counting = 5092.38175826 -5030.78386200
entropy T*S EENTRO = 0.01159859
eigenvalues EBANDS = -572.18509656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87735949 eV
energy without entropy = -87.88895807 energy(sigma->0) = -87.88122568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.6575033E-02 (-0.2763489E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0250811 magnetization
Broyden mixing:
rms(total) = 0.28882E-01 rms(broyden)= 0.28875E-01
rms(prec ) = 0.54471E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
2.2931 2.2931 0.9701 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2852.29930222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91902156
PAW double counting = 5114.93451730 -5053.34474820
entropy T*S EENTRO = 0.01159897
eigenvalues EBANDS = -565.86058051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87078445 eV
energy without entropy = -87.88238343 energy(sigma->0) = -87.87465078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4671530E-02 (-0.1644308E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0320067 magnetization
Broyden mixing:
rms(total) = 0.20116E-01 rms(broyden)= 0.20102E-01
rms(prec ) = 0.35928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4603
2.3995 2.3995 1.0878 1.0878 0.8935 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2854.82843645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91933914
PAW double counting = 5058.07874148 -4996.45664350
entropy T*S EENTRO = 0.01159906
eigenvalues EBANDS = -563.36876435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87545598 eV
energy without entropy = -87.88705505 energy(sigma->0) = -87.87932234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4142670E-03 (-0.3030452E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0289025 magnetization
Broyden mixing:
rms(total) = 0.14120E-01 rms(broyden)= 0.14118E-01
rms(prec ) = 0.26696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
2.5784 2.5784 0.9274 1.1270 1.1270 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2856.47594765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98976461
PAW double counting = 5069.44157592 -5007.82339799
entropy T*S EENTRO = 0.01159913
eigenvalues EBANDS = -561.78817291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.87587025 eV
energy without entropy = -87.88746938 energy(sigma->0) = -87.87973663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 673
total energy-change (2. order) :-0.4184319E-02 (-0.7549650E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0280318 magnetization
Broyden mixing:
rms(total) = 0.12182E-01 rms(broyden)= 0.12169E-01
rms(prec ) = 0.19222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
3.0240 2.3932 1.9418 0.9355 1.0998 1.0998 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2858.11648220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01327641
PAW double counting = 5063.99313928 -5002.36351676
entropy T*S EENTRO = 0.01159912
eigenvalues EBANDS = -560.18677905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88005457 eV
energy without entropy = -87.89165369 energy(sigma->0) = -87.88392094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.1947578E-02 (-0.1421549E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0273292 magnetization
Broyden mixing:
rms(total) = 0.79695E-02 rms(broyden)= 0.79689E-02
rms(prec ) = 0.12313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
3.4613 2.6288 1.9547 1.0750 1.0750 0.9535 0.9535 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.12978391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03893096
PAW double counting = 5068.48982959 -5006.86013857
entropy T*S EENTRO = 0.01159915
eigenvalues EBANDS = -559.20114801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88200215 eV
energy without entropy = -87.89360130 energy(sigma->0) = -87.88586853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1723706E-02 (-0.1345637E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0275745 magnetization
Broyden mixing:
rms(total) = 0.31051E-02 rms(broyden)= 0.30958E-02
rms(prec ) = 0.62485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7059
4.7758 2.6665 2.1999 1.2971 1.0549 0.9556 1.0507 1.0507 1.0038 1.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.47474730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03547207
PAW double counting = 5064.71159535 -5003.08132906
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -558.85502474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88372585 eV
energy without entropy = -87.89532504 energy(sigma->0) = -87.88759225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1884150E-02 (-0.2299751E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0275010 magnetization
Broyden mixing:
rms(total) = 0.19577E-02 rms(broyden)= 0.19572E-02
rms(prec ) = 0.34959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
5.4106 2.6360 2.3884 0.9992 0.9992 1.4463 1.0584 1.0584 0.9000 1.0533
1.0533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.82629940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03753849
PAW double counting = 5065.64665071 -5004.01731111
entropy T*S EENTRO = 0.01159920
eigenvalues EBANDS = -558.50649653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88561000 eV
energy without entropy = -87.89720920 energy(sigma->0) = -87.88947640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8045535E-03 (-0.8225025E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0274908 magnetization
Broyden mixing:
rms(total) = 0.96612E-03 rms(broyden)= 0.96565E-03
rms(prec ) = 0.19676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8952
6.7082 3.0628 2.4846 2.0457 0.9970 0.9970 1.3118 1.0444 1.0444 0.9230
1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.90155301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03641531
PAW double counting = 5065.88831276 -5004.25957225
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -558.43032519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88641456 eV
energy without entropy = -87.89801375 energy(sigma->0) = -87.89028095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.6322510E-03 (-0.7354880E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0277186 magnetization
Broyden mixing:
rms(total) = 0.78736E-03 rms(broyden)= 0.78661E-03
rms(prec ) = 0.11933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8498
6.7122 3.0965 2.5865 2.0476 0.9944 0.9944 1.1685 1.1685 1.2210 0.9616
0.9616 1.0675 1.0675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.84947102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03081717
PAW double counting = 5065.52279945 -5003.89364108
entropy T*S EENTRO = 0.01159918
eigenvalues EBANDS = -558.47785914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88704681 eV
energy without entropy = -87.89864599 energy(sigma->0) = -87.89091320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.1570939E-03 (-0.1240546E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0276511 magnetization
Broyden mixing:
rms(total) = 0.29692E-03 rms(broyden)= 0.29674E-03
rms(prec ) = 0.54582E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9422
7.2918 3.7950 2.4807 2.4807 1.6539 0.9963 0.9963 1.2375 1.2375 1.0519
1.0519 0.9243 0.9964 0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.87020157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03194992
PAW double counting = 5066.05834673 -5004.42935315
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -558.45825365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88720390 eV
energy without entropy = -87.89880309 energy(sigma->0) = -87.89107030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1048254E-03 (-0.2338981E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0275970 magnetization
Broyden mixing:
rms(total) = 0.66138E-03 rms(broyden)= 0.66100E-03
rms(prec ) = 0.86087E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.3882 4.0198 2.5823 2.3676 1.7779 1.0606 1.0606 1.0922 1.0922 0.9410
0.9410 0.9976 0.9976 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.85479642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03138162
PAW double counting = 5066.13982575 -5004.51067791
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -558.47334960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88730873 eV
energy without entropy = -87.89890792 energy(sigma->0) = -87.89117512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5215091E-05 (-0.2323018E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0275970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 889.13355744
-Hartree energ DENC = -2859.85335842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03139785
PAW double counting = 5066.18712282 -5004.55796878
entropy T*S EENTRO = 0.01159919
eigenvalues EBANDS = -558.47481524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88731394 eV
energy without entropy = -87.89891313 energy(sigma->0) = -87.89118034
--------------------------------------------------------------------------------------------------------
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 -79.8344 2 -79.6432 3 -79.6205 4 -79.8609 5 -93.4021
6 -93.2753 7 -93.3461 8 -93.4126 9 -40.0216 10 -39.9697
11 -39.7643 12 -39.6989 13 -39.4046 14 -39.3246 15 -38.6461
16 -39.3902 17 -39.7178 18 -44.1422
E-fermi : -4.9603 XC(G=0): -2.6701 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1600 2.00000
2 -23.9573 2.00000
3 -23.4126 2.00000
4 -23.2057 2.00000
5 -14.1577 2.00000
6 -13.5147 2.00000
7 -12.7969 2.00000
8 -11.6547 2.00000
9 -10.4224 2.00000
10 -9.8661 2.00000
11 -9.4057 2.00000
12 -9.1161 2.00000
13 -8.8864 2.00000
14 -8.6892 2.00000
15 -8.3405 2.00000
16 -8.0610 2.00000
17 -7.7705 2.00000
18 -7.3824 2.00000
19 -7.1260 2.00000
20 -6.9850 2.00000
21 -6.9085 2.00000
22 -6.4062 2.00000
23 -6.0665 2.00000
24 -5.8080 2.00000
25 -5.1265 1.99512
26 -1.6131 -0.00000
27 0.0413 -0.00000
28 0.3646 0.00000
29 0.4743 0.00000
30 0.5716 0.00000
31 0.7476 0.00000
32 1.2304 0.00000
33 1.4104 0.00000
34 1.5424 0.00000
35 1.5615 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1604 2.00000
2 -23.9579 2.00000
3 -23.4131 2.00000
4 -23.2062 2.00000
5 -14.1580 2.00000
6 -13.5151 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
13.703 -16.791 -0.040 -0.023 0.006 0.051 0.029 -0.008
-16.791 20.606 0.051 0.029 -0.008 -0.065 -0.036 0.010
-0.040 0.051 -10.275 0.012 -0.038 12.697 -0.015 0.050
-0.023 0.029 0.012 -10.280 0.063 -0.015 12.703 -0.084
0.006 -0.008 -0.038 0.063 -10.378 0.050 -0.084 12.834
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total augmentation occupancy for first ion, spin component: 1
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-0.010 -0.004 0.051 -0.085 0.418 0.015 -0.024 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 -80.13248 1174.64741 -205.38349 -95.40606 -82.43052 -624.58731
Hartree 689.33962 1550.06371 620.44454 -59.67365 -39.79322 -442.00682
E(xc) -202.54474 -201.34440 -202.71175 -0.16677 -0.16412 -0.47301
Local -1196.85788 -3262.35481 -1010.39579 153.47127 115.52653 1051.82344
n-local 12.85755 13.75384 15.70904 -0.85873 -0.98453 0.85990
augment 8.16492 5.66929 8.18105 0.40337 0.43320 0.51874
Kinetic 755.16562 697.21531 761.16236 6.05780 7.96801 11.78673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4743299 -14.8165900 -5.4609970 3.8272267 0.5553592 -2.0783305
in kB -10.3730247 -23.7388046 -8.7494856 6.1318958 0.8897839 -3.3298540
external PRESSURE = -14.2871050 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.177E+03 0.613E+02 0.345E+02 -.194E+03 -.706E+02 -.234E+01 0.164E+02 0.911E+01 0.326E-03 -.363E-03 0.981E-05
-.757E+02 -.489E+02 0.138E+03 0.774E+02 0.507E+02 -.153E+03 -.282E+01 -.503E+00 0.156E+02 -.293E-03 -.303E-03 0.639E-04
0.344E+02 0.580E+02 -.142E+03 -.238E+02 -.660E+02 0.154E+03 -.103E+02 0.666E+01 -.134E+02 0.785E-03 -.418E-03 0.847E-03
0.620E+02 -.118E+03 -.160E+01 -.558E+02 0.996E+02 -.106E+02 -.632E+01 0.161E+02 0.132E+02 0.413E-03 0.124E-02 0.418E-03
0.120E+03 0.125E+03 -.179E+02 -.122E+03 -.128E+03 0.167E+02 0.191E+01 0.460E+01 0.232E+01 0.195E-04 0.929E-03 0.114E-02
-.163E+03 0.639E+02 0.275E+02 0.167E+03 -.654E+02 -.267E+02 -.369E+01 0.198E+01 -.833E+00 -.135E-03 0.471E-03 -.113E-03
0.917E+02 -.640E+02 -.125E+03 -.947E+02 0.615E+02 0.131E+03 0.258E+01 0.356E+01 -.569E+01 0.423E-03 -.217E-02 0.628E-03
-.143E+01 -.117E+03 0.494E+02 0.119E+02 0.125E+03 -.514E+02 -.104E+02 -.716E+01 0.172E+01 0.277E-03 -.174E-03 -.134E-03
0.104E+02 0.402E+02 -.289E+02 -.105E+02 -.428E+02 0.310E+02 0.434E-01 0.254E+01 -.203E+01 -.342E-04 0.197E-04 -.120E-04
0.447E+02 0.133E+02 0.267E+02 -.473E+02 -.132E+02 -.287E+02 0.253E+01 -.152E+00 0.200E+01 0.505E-04 -.386E-04 0.149E-03
-.316E+02 0.265E+02 0.345E+02 0.329E+02 -.279E+02 -.368E+02 -.139E+01 0.166E+01 0.233E+01 0.649E-05 -.109E-03 -.868E-04
-.427E+02 0.404E+01 -.300E+02 0.445E+02 -.370E+01 0.323E+02 -.190E+01 -.309E+00 -.246E+01 -.187E-04 0.504E-04 0.785E-04
0.483E+02 -.243E+01 -.160E+02 -.505E+02 0.248E+01 0.161E+02 0.284E+01 0.411E+00 -.274E+00 -.190E-04 -.149E-03 0.145E-03
-.862E+01 -.134E+02 -.473E+02 0.950E+01 0.140E+02 0.491E+02 -.125E+01 -.388E+00 -.257E+01 0.413E-05 -.876E-04 -.572E-04
0.148E+02 -.259E+02 0.231E+02 -.143E+02 0.248E+02 -.230E+02 0.756E+00 -.838E+00 0.342E+00 0.136E-03 0.150E-03 -.609E-06
-.173E+02 -.266E+02 0.360E+02 0.190E+02 0.279E+02 -.391E+02 -.114E+01 -.147E+01 0.266E+01 0.889E-04 0.128E-03 -.813E-04
-.320E+02 -.271E+02 -.232E+02 0.332E+02 0.279E+02 0.254E+02 -.145E+01 -.952E+00 -.249E+01 -.207E-04 0.116E-04 -.359E-04
0.106E+02 -.987E+02 0.141E+02 -.107E+02 0.107E+03 -.160E+02 -.136E+00 -.803E+01 0.209E+01 0.107E-03 0.940E-03 -.205E-03
-----------------------------------------------------------------------------------------------
0.325E+02 -.341E+02 -.216E+02 -.160E-13 0.853E-13 0.000E+00 -.325E+02 0.341E+02 0.216E+02 0.212E-02 0.129E-03 0.276E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68930 2.29989 4.81852 0.335262 -0.101765 -0.183841
5.56789 4.65773 3.81438 -1.067095 1.242816 0.349433
3.31230 3.73072 6.67515 0.295743 -1.287148 -1.485117
3.19206 6.43520 5.84375 -0.126770 -2.408056 0.941746
3.31238 2.32131 5.67925 -0.062485 1.643719 1.082620
6.02613 3.15922 4.37460 -0.347887 0.515397 -0.061518
2.77929 5.23634 6.99952 -0.413366 1.060801 0.643485
5.11256 6.32379 4.00705 0.051920 0.897122 -0.286573
3.28468 1.16119 6.59490 -0.034588 -0.082934 0.048283
2.14823 2.38504 4.76567 -0.092947 -0.043443 -0.046605
6.68165 2.38862 3.27576 -0.090719 0.197083 0.056285
6.93745 3.30909 5.55338 -0.100396 0.034115 -0.106794
1.25745 5.06188 7.12821 0.647821 0.454785 -0.174587
3.44434 5.49526 8.36554 -0.380007 0.224902 -0.774698
3.65982 7.64920 3.73578 1.304901 -1.997622 0.446287
5.67431 6.93896 2.80234 0.549223 -0.191647 -0.433323
5.82472 6.79132 5.24877 -0.241491 -0.116613 -0.241135
3.19631 7.38043 5.62801 -0.227119 -0.041512 0.226054
-----------------------------------------------------------------------------------
total drift: 0.005049 0.004782 0.016506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.8873139429 eV
energy without entropy= -87.8989131283 energy(sigma->0) = -87.89118034
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.980 0.005 4.220
2 1.235 2.925 0.004 4.164
3 1.237 2.947 0.004 4.188
4 1.231 2.953 0.007 4.191
5 0.673 0.935 0.283 1.890
6 0.670 0.935 0.292 1.896
7 0.661 0.899 0.278 1.837
8 0.678 0.839 0.159 1.676
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.146 0.001 0.000 0.147
14 0.146 0.001 0.000 0.146
15 0.120 0.000 0.000 0.120
16 0.154 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.146 0.006 0.000 0.153
--------------------------------------------------
tot 9.09 15.42 1.03 25.54
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.907
User time (sec): 155.011
System time (sec): 0.896
Elapsed time (sec): 156.068
Maximum memory used (kb): 889824.
Average memory used (kb): N/A
Minor page faults: 169024
Major page faults: 0
Voluntary context switches: 2684