./iterations/neb0_image09_iter200_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 05:49:27
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.65
2 0.569 0.452 0.402- 6 1.64 8 1.65
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.318 0.909 0.429- 18 0.75
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.285 0.857 0.471- 15 0.75
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)
0.471845390 0.215815110 0.493991190
0.569282340 0.451784680 0.402235820
0.322909530 0.349374900 0.676993870
0.375105570 0.578070800 0.543424680
0.333400220 0.215026010 0.581678670
0.605931530 0.297561190 0.444638180
0.299604910 0.512025480 0.673179890
0.511346210 0.597347440 0.452472190
0.335008020 0.096744870 0.671427980
0.218310190 0.212354460 0.486886260
0.659412450 0.229162380 0.324314000
0.704939200 0.300811250 0.556036700
0.154432410 0.541793230 0.659483030
0.356731960 0.568232060 0.798515660
0.317886050 0.908872470 0.428507430
0.474151000 0.674543020 0.331530870
0.615082900 0.666373460 0.534360020
0.284706220 0.856625140 0.471381210
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)
0.47184539 0.21581511 0.49399119
0.56928234 0.45178468 0.40223582
0.32290953 0.34937490 0.67699387
0.37510557 0.57807080 0.54342468
0.33340022 0.21502601 0.58167867
0.60593153 0.29756119 0.44463818
0.29960491 0.51202548 0.67317989
0.51134621 0.59734744 0.45247219
0.33500802 0.09674487 0.67142798
0.21831019 0.21235446 0.48688626
0.65941245 0.22916238 0.32431400
0.70493920 0.30081125 0.55603670
0.15443241 0.54179323 0.65948303
0.35673196 0.56823206 0.79851566
0.31788605 0.90887247 0.42850743
0.47415100 0.67454302 0.33153087
0.61508290 0.66637346 0.53436002
0.28470622 0.85662514 0.47138121
position of ions in cartesian coordinates (Angst):
4.71845390 2.15815110 4.93991190
5.69282340 4.51784680 4.02235820
3.22909530 3.49374900 6.76993870
3.75105570 5.78070800 5.43424680
3.33400220 2.15026010 5.81678670
6.05931530 2.97561190 4.44638180
2.99604910 5.12025480 6.73179890
5.11346210 5.97347440 4.52472190
3.35008020 0.96744870 6.71427980
2.18310190 2.12354460 4.86886260
6.59412450 2.29162380 3.24314000
7.04939200 3.00811250 5.56036700
1.54432410 5.41793230 6.59483030
3.56731960 5.68232060 7.98515660
3.17886050 9.08872470 4.28507430
4.74151000 6.74543020 3.31530870
6.15082900 6.66373460 5.34360020
2.84706220 8.56625140 4.71381210
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739888E+03 (-0.1428012E+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 = 1067.17965555
-Hartree energ DENC = -2858.84437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04151614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01982194
eigenvalues EBANDS = -267.13267920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.98875675 eV
energy without entropy = 373.96893481 energy(sigma->0) = 373.98214944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707394E+03 (-0.3580756E+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 = 1067.17965555
-Hartree energ DENC = -2858.84437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04151614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147084
eigenvalues EBANDS = -637.85371143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24937342 eV
energy without entropy = 3.24790258 energy(sigma->0) = 3.24888314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9997478E+02 (-0.9964436E+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 = 1067.17965555
-Hartree energ DENC = -2858.84437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04151614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01453764
eigenvalues EBANDS = -737.84156121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72540956 eV
energy without entropy = -96.73994720 energy(sigma->0) = -96.73025544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532674E+01 (-0.4522153E+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 = 1067.17965555
-Hartree energ DENC = -2858.84437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04151614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01819824
eigenvalues EBANDS = -742.37789584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25808359 eV
energy without entropy = -101.27628183 energy(sigma->0) = -101.26414967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8885662E-01 (-0.8881512E-01)
number of electron 49.9999960 magnetization
augmentation part 2.7012029 magnetization
Broyden mixing:
rms(total) = 0.22687E+01 rms(broyden)= 0.22678E+01
rms(prec ) = 0.27724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -2858.84437567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04151614
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01783443
eigenvalues EBANDS = -742.46638866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34694021 eV
energy without entropy = -101.36477464 energy(sigma->0) = -101.35288502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) : 0.8671216E+01 (-0.3100992E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1318654 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -2960.89911913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88300428
PAW double counting = 3154.38710797 -3092.77971909
entropy T*S EENTRO = 0.01801851
eigenvalues EBANDS = -637.09982336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67572409 eV
energy without entropy = -92.69374260 energy(sigma->0) = -92.68173026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8665312E+00 (-0.1718317E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0463317 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00
rms(prec ) = 0.58310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
1.1128 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -2987.19002769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05944364
PAW double counting = 4866.18411811 -4804.70039662
entropy T*S EENTRO = 0.01578178
eigenvalues EBANDS = -611.99291885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80919289 eV
energy without entropy = -91.82497467 energy(sigma->0) = -91.81445348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3754215E+00 (-0.5424803E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0650161 magnetization
Broyden mixing:
rms(total) = 0.16286E+00 rms(broyden)= 0.16285E+00
rms(prec ) = 0.22174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1951 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3002.82091745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36463634
PAW double counting = 5634.53384407 -5573.06238876
entropy T*S EENTRO = 0.01438627
eigenvalues EBANDS = -597.27813860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43377138 eV
energy without entropy = -91.44815765 energy(sigma->0) = -91.43856681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8144820E-01 (-0.1313652E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0672147 magnetization
Broyden mixing:
rms(total) = 0.42287E-01 rms(broyden)= 0.42266E-01
rms(prec ) = 0.85038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
2.4341 1.0960 1.0960 1.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3018.56246795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36952245
PAW double counting = 5935.49457137 -5874.07616002
entropy T*S EENTRO = 0.01437029
eigenvalues EBANDS = -582.40696606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35232318 eV
energy without entropy = -91.36669347 energy(sigma->0) = -91.35711328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8248640E-02 (-0.4429215E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0566331 magnetization
Broyden mixing:
rms(total) = 0.29976E-01 rms(broyden)= 0.29964E-01
rms(prec ) = 0.52829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6435
2.4758 2.4758 0.9482 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3028.36796952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75449477
PAW double counting = 5947.18710552 -5885.78373231
entropy T*S EENTRO = 0.01475040
eigenvalues EBANDS = -572.96353014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34407454 eV
energy without entropy = -91.35882494 energy(sigma->0) = -91.34899134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4438565E-02 (-0.1210037E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0636302 magnetization
Broyden mixing:
rms(total) = 0.13520E-01 rms(broyden)= 0.13512E-01
rms(prec ) = 0.29327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.7883 1.9256 1.9256 0.9514 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3029.59828382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66579899
PAW double counting = 5869.32702724 -5807.87755272
entropy T*S EENTRO = 0.01468409
eigenvalues EBANDS = -571.69499364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34851311 eV
energy without entropy = -91.36319720 energy(sigma->0) = -91.35340780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3152378E-02 (-0.2829156E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0640749 magnetization
Broyden mixing:
rms(total) = 0.10681E-01 rms(broyden)= 0.10680E-01
rms(prec ) = 0.18973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7674
3.5587 2.5303 2.0208 1.1463 1.1463 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3032.58796647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76382163
PAW double counting = 5885.20232797 -5823.74970133
entropy T*S EENTRO = 0.01464463
eigenvalues EBANDS = -568.80959867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35166549 eV
energy without entropy = -91.36631012 energy(sigma->0) = -91.35654703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3481954E-02 (-0.1288942E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0620337 magnetization
Broyden mixing:
rms(total) = 0.44198E-02 rms(broyden)= 0.44174E-02
rms(prec ) = 0.89849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
4.1994 2.5231 2.1604 1.4659 0.9468 1.0684 1.1707 1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.15741790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77764160
PAW double counting = 5884.51946989 -5823.06719438
entropy T*S EENTRO = 0.01468562
eigenvalues EBANDS = -567.25713901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35514744 eV
energy without entropy = -91.36983306 energy(sigma->0) = -91.36004264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3513966E-02 (-0.7888614E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0614495 magnetization
Broyden mixing:
rms(total) = 0.36720E-02 rms(broyden)= 0.36692E-02
rms(prec ) = 0.58609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
5.3522 2.6403 2.2924 1.4752 0.9211 1.0814 1.0814 1.0588 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.80051034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78335312
PAW double counting = 5890.82770018 -5829.37697216
entropy T*S EENTRO = 0.01472714
eigenvalues EBANDS = -566.62176610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35866141 eV
energy without entropy = -91.37338854 energy(sigma->0) = -91.36357045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1047822E-02 (-0.1286235E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0610279 magnetization
Broyden mixing:
rms(total) = 0.34106E-02 rms(broyden)= 0.34102E-02
rms(prec ) = 0.49161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
6.0450 2.7859 2.2513 1.9132 0.9493 0.9493 1.1305 1.1305 1.2142 1.2142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.97489878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78810757
PAW double counting = 5892.65289451 -5831.20348724
entropy T*S EENTRO = 0.01470779
eigenvalues EBANDS = -566.45183981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35970923 eV
energy without entropy = -91.37441701 energy(sigma->0) = -91.36461182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1474454E-02 (-0.4174796E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0620931 magnetization
Broyden mixing:
rms(total) = 0.22036E-02 rms(broyden)= 0.22005E-02
rms(prec ) = 0.30991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0151
6.9001 3.2044 2.5549 1.9778 1.1601 1.1601 0.9557 0.9557 1.2102 1.0436
1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.85736456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77542907
PAW double counting = 5886.67694237 -5825.22504037
entropy T*S EENTRO = 0.01467268
eigenvalues EBANDS = -566.56062962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36118368 eV
energy without entropy = -91.37585636 energy(sigma->0) = -91.36607457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3871862E-03 (-0.8292809E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0621409 magnetization
Broyden mixing:
rms(total) = 0.12543E-02 rms(broyden)= 0.12538E-02
rms(prec ) = 0.16678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9575
6.9869 3.3026 2.5590 2.1143 1.4908 1.0013 1.0013 1.1430 1.1430 0.9360
0.9360 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.86677600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77528229
PAW double counting = 5887.77660386 -5826.32523446
entropy T*S EENTRO = 0.01469078
eigenvalues EBANDS = -566.55094409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36157087 eV
energy without entropy = -91.37626165 energy(sigma->0) = -91.36646779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2168921E-03 (-0.3384658E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0621144 magnetization
Broyden mixing:
rms(total) = 0.95936E-03 rms(broyden)= 0.95904E-03
rms(prec ) = 0.12127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0102
7.2259 3.9349 2.5827 2.3614 1.7523 1.1585 1.1585 1.1018 1.1018 0.9280
0.9280 0.9495 0.9495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.82937675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77335345
PAW double counting = 5886.75376621 -5825.30214305
entropy T*S EENTRO = 0.01469152
eigenvalues EBANDS = -566.58688589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36178776 eV
energy without entropy = -91.37647928 energy(sigma->0) = -91.36668493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1271558E-03 (-0.1504343E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0619227 magnetization
Broyden mixing:
rms(total) = 0.44910E-03 rms(broyden)= 0.44887E-03
rms(prec ) = 0.59697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.6083 4.3396 2.7425 2.3894 1.9260 1.1932 1.1932 1.1601 1.1601 0.9583
0.9583 1.0231 1.0003 1.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.83839339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77425402
PAW double counting = 5887.63673392 -5826.18549476
entropy T*S EENTRO = 0.01469621
eigenvalues EBANDS = -566.57851765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36191492 eV
energy without entropy = -91.37661112 energy(sigma->0) = -91.36681365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4404633E-04 (-0.7800219E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0617900 magnetization
Broyden mixing:
rms(total) = 0.22350E-03 rms(broyden)= 0.22323E-03
rms(prec ) = 0.29994E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0617
7.7332 4.6871 2.6560 2.6560 2.0210 1.7142 1.0027 1.0027 1.1967 1.1967
1.1242 1.1242 0.9516 0.9516 0.9082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.84635548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77511106
PAW double counting = 5887.91287228 -5826.46176043
entropy T*S EENTRO = 0.01469309
eigenvalues EBANDS = -566.57132622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36195896 eV
energy without entropy = -91.37665205 energy(sigma->0) = -91.36685666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1765712E-04 (-0.4486417E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0618128 magnetization
Broyden mixing:
rms(total) = 0.21454E-03 rms(broyden)= 0.21434E-03
rms(prec ) = 0.27365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0438
7.9091 4.8564 2.8113 2.8113 2.0937 1.8544 1.0166 1.0166 1.1729 1.1729
1.1140 1.1140 0.9639 0.9639 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.83888455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77467317
PAW double counting = 5887.58408930 -5826.13281042
entropy T*S EENTRO = 0.01469039
eigenvalues EBANDS = -566.57854127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36197662 eV
energy without entropy = -91.37666701 energy(sigma->0) = -91.36687342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3081036E-05 (-0.7295418E-07)
number of electron 49.9999966 magnetization
augmentation part 2.0618128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.17965555
-Hartree energ DENC = -3034.83830689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77463008
PAW double counting = 5887.60095765 -5826.14966609
entropy T*S EENTRO = 0.01469149
eigenvalues EBANDS = -566.57909269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36197970 eV
energy without entropy = -91.37667119 energy(sigma->0) = -91.36687686
--------------------------------------------------------------------------------------------------------
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 -79.7046 2 -79.7251 3 -79.7009 4 -79.7341 5 -93.1379
6 -93.1493 7 -93.1429 8 -93.1764 9 -39.6728 10 -39.6484
11 -39.6998 12 -39.6461 13 -39.6791 14 -39.6818 15 -40.4129
16 -39.7048 17 -39.6932 18 -40.4157
E-fermi : -5.7207 XC(G=0): -2.6024 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3136 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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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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-16.766 20.573 0.049 0.024 -0.004 -0.062 -0.031 0.005
-0.038 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.003 -0.004 -0.037 0.065 -10.350 0.050 -0.086 12.795
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0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.570 0.116
-0.004 0.005 0.050 -0.086 12.795 -0.067 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.133 0.066 -0.013 0.054 0.027 -0.005
0.576 0.140 0.125 0.062 -0.010 0.025 0.012 -0.002
0.133 0.125 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.005 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 116.01397 1223.48665 -272.32306 -37.03995 -41.16663 -737.17046
Hartree 816.67920 1674.03348 544.12195 -32.93225 -25.62361 -475.89216
E(xc) -204.53178 -203.95510 -204.75472 0.05006 -0.09790 -0.67477
Local -1511.85394 -3455.63726 -860.29814 71.97777 62.87838 1187.17200
n-local 14.83502 14.19779 15.18822 -0.41667 0.33714 1.03619
augment 7.63735 6.97263 7.94171 0.00306 0.05132 0.80011
Kinetic 750.39006 730.56910 759.44015 -1.83786 3.47731 24.68506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2970698 -2.7996487 -3.1508313 -0.1958423 -0.1439880 -0.0440290
in kB -5.2824906 -4.4855337 -5.0481905 -0.3137740 -0.2306943 -0.0705423
external PRESSURE = -4.9387383 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.183E+03 0.583E+02 0.368E+02 -.198E+03 -.661E+02 -.109E+01 0.157E+02 0.774E+01 0.153E-03 -.208E-05 0.111E-03
-.126E+03 -.452E+02 0.164E+03 0.130E+03 0.471E+02 -.182E+03 -.401E+01 -.179E+01 0.185E+02 0.113E-03 0.247E-03 -.374E-03
0.815E+02 0.588E+02 -.189E+03 -.789E+02 -.649E+02 0.208E+03 -.265E+01 0.593E+01 -.192E+02 -.473E-04 -.434E-04 0.647E-03
0.872E+02 -.157E+03 0.161E+02 -.988E+02 0.166E+03 -.243E+02 0.118E+02 -.922E+01 0.805E+01 -.740E-04 0.309E-03 -.237E-04
0.114E+03 0.139E+03 -.183E+02 -.117E+03 -.141E+03 0.181E+02 0.236E+01 0.245E+01 0.298E+00 -.561E-03 0.359E-03 0.725E-03
-.165E+03 0.815E+02 0.402E+02 0.169E+03 -.825E+02 -.401E+02 -.350E+01 0.888E+00 0.821E-02 0.424E-03 0.588E-03 -.258E-03
0.107E+03 -.917E+02 -.132E+03 -.109E+03 0.934E+02 0.134E+03 0.157E+01 -.162E+01 -.209E+01 0.194E-03 -.339E-03 -.328E-04
-.756E+02 -.155E+03 0.578E+02 0.772E+02 0.158E+03 -.586E+02 -.175E+01 -.313E+01 0.853E+00 -.129E-03 -.203E-03 0.113E-04
0.903E+01 0.410E+02 -.308E+02 -.899E+01 -.436E+02 0.328E+02 -.393E-01 0.256E+01 -.194E+01 -.495E-04 -.560E-04 0.673E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.635E-01 0.201E+01 -.712E-04 -.443E-05 0.167E-04
-.292E+02 0.259E+02 0.396E+02 0.303E+02 -.274E+02 -.422E+02 -.116E+01 0.148E+01 0.262E+01 0.489E-04 -.947E-05 -.709E-04
-.454E+02 0.850E+01 -.283E+02 0.475E+02 -.846E+01 0.307E+02 -.209E+01 -.678E-01 -.235E+01 0.624E-04 0.298E-04 0.412E-04
0.507E+02 -.166E+02 -.873E+01 -.538E+02 0.172E+02 0.844E+01 0.310E+01 -.637E+00 0.297E+00 -.150E-04 -.532E-05 0.443E-04
-.617E+01 -.239E+02 -.486E+02 0.738E+01 0.251E+02 0.513E+02 -.122E+01 -.120E+01 -.268E+01 0.113E-04 0.137E-04 0.427E-04
0.563E+00 -.131E+02 0.210E+02 0.162E+01 0.165E+02 -.238E+02 -.221E+01 -.347E+01 0.287E+01 0.201E-04 -.332E-04 0.337E-04
0.314E+01 -.322E+02 0.426E+02 -.395E+01 0.339E+02 -.453E+02 0.823E+00 -.168E+01 0.264E+01 0.880E-05 0.243E-04 -.268E-04
-.389E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.202E+02 -.219E+01 -.147E+01 -.173E+01 -.249E-04 0.108E-04 0.615E-05
0.212E+02 0.618E+01 -.512E+01 -.234E+02 -.963E+01 0.794E+01 0.222E+01 0.350E+01 -.285E+01 0.490E-04 0.637E-05 0.213E-04
-----------------------------------------------------------------------------------------------
-.244E+01 -.831E+01 -.130E+02 -.746E-13 -.160E-13 -.124E-13 0.242E+01 0.830E+01 0.130E+02 0.113E-03 0.892E-03 0.981E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71845 2.15815 4.93991 0.173265 0.044435 -0.088059
5.69282 4.51785 4.02236 -0.054563 0.117055 0.004834
3.22910 3.49375 6.76994 0.005312 -0.112474 -0.040143
3.75106 5.78071 5.43425 0.162540 0.078606 -0.164021
3.33400 2.15026 5.81679 -0.088818 0.073579 0.111597
6.05932 2.97561 4.44638 -0.049243 -0.116403 0.047989
2.99605 5.12025 6.73180 -0.033428 0.015422 0.035415
5.11346 5.97347 4.52472 -0.129266 -0.066034 0.079933
3.35008 0.96745 6.71428 -0.005209 0.016189 -0.001545
2.18310 2.12354 4.86886 0.016041 -0.013869 0.022042
6.59412 2.29162 3.24314 -0.008659 -0.011855 0.004740
7.04939 3.00811 5.56037 0.000139 -0.026463 0.004602
1.54432 5.41793 6.59483 0.016344 -0.003103 0.007327
3.56732 5.68232 7.98516 -0.009905 -0.013134 0.005028
3.17886 9.08872 4.28507 -0.028975 -0.028252 0.022844
4.74151 6.74543 3.31531 0.014794 0.012605 -0.007244
6.15083 6.66373 5.34360 -0.002703 -0.014317 -0.010768
2.84706 8.56625 4.71381 0.022335 0.048013 -0.034569
-----------------------------------------------------------------------------------
total drift: -0.023130 -0.010072 0.014286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3619796999 eV
energy without entropy= -91.3766711912 energy(sigma->0) = -91.36687686
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.956 0.306 1.933
7 0.673 0.958 0.308 1.938
8 0.672 0.952 0.303 1.927
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.131
User time (sec): 157.375
System time (sec): 0.756
Elapsed time (sec): 158.235
Maximum memory used (kb): 891108.
Average memory used (kb): N/A
Minor page faults: 159149
Major page faults: 0
Voluntary context switches: 2146