iterations/neb0_image06_iter173_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 04:33:27
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 0.475 0.226 0.487- 6 1.64 5 1.64
2 0.569 0.473 0.448- 8 1.62 6 1.63
3 0.305 0.354 0.660- 5 1.65 7 1.65
4 0.331 0.575 0.507- 7 1.67 8 1.70
5 0.332 0.221 0.567- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.608 0.315 0.453- 11 1.48 12 1.48 2 1.63 1 1.64
7 0.286 0.518 0.657- 14 1.49 13 1.49 3 1.65 4 1.67
8 0.485 0.612 0.446- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.106 0.660- 5 1.48
10 0.224 0.206 0.465- 5 1.49
11 0.662 0.283 0.319- 6 1.48
12 0.708 0.295 0.562- 6 1.48
13 0.144 0.543 0.696- 7 1.49
14 0.375 0.583 0.757- 7 1.49
15 0.393 0.820 0.516-
16 0.470 0.657 0.304- 8 1.49
17 0.580 0.704 0.518- 8 1.51
18 0.326 0.782 0.510-
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)
0.475276630 0.226159120 0.486808190
0.569098880 0.472896150 0.448378990
0.304642590 0.353901720 0.659922550
0.330540390 0.575465510 0.507239860
0.332033030 0.220709550 0.566963780
0.608383640 0.315130160 0.453305950
0.285789160 0.517860020 0.657085030
0.484884150 0.611747350 0.445629340
0.338144000 0.106167380 0.660006140
0.224400320 0.205603620 0.464992450
0.661672490 0.282916910 0.319133170
0.707637880 0.294822440 0.561627770
0.143676880 0.543320020 0.695606380
0.375312000 0.582920810 0.756549990
0.392756240 0.819535100 0.515830800
0.470312280 0.657393670 0.304040880
0.579682010 0.704085860 0.517629540
0.325843370 0.781882430 0.510307250
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)
0.47527663 0.22615912 0.48680819
0.56909888 0.47289615 0.44837899
0.30464259 0.35390172 0.65992255
0.33054039 0.57546551 0.50723986
0.33203303 0.22070955 0.56696378
0.60838364 0.31513016 0.45330595
0.28578916 0.51786002 0.65708503
0.48488415 0.61174735 0.44562934
0.33814400 0.10616738 0.66000614
0.22440032 0.20560362 0.46499245
0.66167249 0.28291691 0.31913317
0.70763788 0.29482244 0.56162777
0.14367688 0.54332002 0.69560638
0.37531200 0.58292081 0.75654999
0.39275624 0.81953510 0.51583080
0.47031228 0.65739367 0.30404088
0.57968201 0.70408586 0.51762954
0.32584337 0.78188243 0.51030725
position of ions in cartesian coordinates (Angst):
4.75276630 2.26159120 4.86808190
5.69098880 4.72896150 4.48378990
3.04642590 3.53901720 6.59922550
3.30540390 5.75465510 5.07239860
3.32033030 2.20709550 5.66963780
6.08383640 3.15130160 4.53305950
2.85789160 5.17860020 6.57085030
4.84884150 6.11747350 4.45629340
3.38144000 1.06167380 6.60006140
2.24400320 2.05603620 4.64992450
6.61672490 2.82916910 3.19133170
7.07637880 2.94822440 5.61627770
1.43676880 5.43320020 6.95606380
3.75312000 5.82920810 7.56549990
3.92756240 8.19535100 5.15830800
4.70312280 6.57393670 3.04040880
5.79682010 7.04085860 5.17629540
3.25843370 7.81882430 5.10307250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3707773E+03 (-0.1434493E+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 = 1137.87503689
-Hartree energ DENC = -2929.44896526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40479020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01816682
eigenvalues EBANDS = -270.76025249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.77726051 eV
energy without entropy = 370.79542733 energy(sigma->0) = 370.78331612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674680E+03 (-0.3556279E+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 = 1137.87503689
-Hartree energ DENC = -2929.44896526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40479020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00492741
eigenvalues EBANDS = -638.25135338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30925385 eV
energy without entropy = 3.30432644 energy(sigma->0) = 3.30761138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9929727E+02 (-0.9895682E+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 = 1137.87503689
-Hartree energ DENC = -2929.44896526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40479020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675759
eigenvalues EBANDS = -737.56045720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98801979 eV
energy without entropy = -96.00477738 energy(sigma->0) = -95.99360566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4536418E+01 (-0.4524205E+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 = 1137.87503689
-Hartree energ DENC = -2929.44896526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40479020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02453916
eigenvalues EBANDS = -742.10465714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52443816 eV
energy without entropy = -100.54897732 energy(sigma->0) = -100.53261788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8956796E-01 (-0.8952388E-01)
number of electron 49.9999912 magnetization
augmentation part 2.6928649 magnetization
Broyden mixing:
rms(total) = 0.22557E+01 rms(broyden)= 0.22548E+01
rms(prec ) = 0.27565E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -2929.44896526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.40479020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02420824
eigenvalues EBANDS = -742.19389418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61400612 eV
energy without entropy = -100.63821436 energy(sigma->0) = -100.62207553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8547282E+01 (-0.3059990E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1266979 magnetization
Broyden mixing:
rms(total) = 0.11800E+01 rms(broyden)= 0.11796E+01
rms(prec ) = 0.13110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3030.93353774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12679597
PAW double counting = 3139.86879319 -3078.24053488
entropy T*S EENTRO = 0.02217065
eigenvalues EBANDS = -637.42059984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.06672457 eV
energy without entropy = -92.08889522 energy(sigma->0) = -92.07411478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8270777E+00 (-0.1717166E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0380673 magnetization
Broyden mixing:
rms(total) = 0.48018E+00 rms(broyden)= 0.48011E+00
rms(prec ) = 0.58507E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
1.1218 1.4214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3057.60049530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24709792
PAW double counting = 4830.47758477 -4768.97060693
entropy T*S EENTRO = 0.01848395
eigenvalues EBANDS = -611.92189938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23964689 eV
energy without entropy = -91.25813084 energy(sigma->0) = -91.24580821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763663E+00 (-0.5465782E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0595016 magnetization
Broyden mixing:
rms(total) = 0.16583E+00 rms(broyden)= 0.16581E+00
rms(prec ) = 0.22672E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.1859 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3073.17462893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49581070
PAW double counting = 5569.86293935 -5508.35859020
entropy T*S EENTRO = 0.01554124
eigenvalues EBANDS = -597.21454088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86328064 eV
energy without entropy = -90.87882188 energy(sigma->0) = -90.86846105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8843589E-01 (-0.1287815E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0606636 magnetization
Broyden mixing:
rms(total) = 0.42127E-01 rms(broyden)= 0.42103E-01
rms(prec ) = 0.86744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
2.3826 1.0918 1.0918 1.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3089.47348194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50457073
PAW double counting = 5865.91622838 -5804.46828788
entropy T*S EENTRO = 0.01476119
eigenvalues EBANDS = -581.77882332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77484475 eV
energy without entropy = -90.78960594 energy(sigma->0) = -90.77976515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1014394E-01 (-0.3617409E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0521006 magnetization
Broyden mixing:
rms(total) = 0.28267E-01 rms(broyden)= 0.28257E-01
rms(prec ) = 0.54009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6505
2.5033 2.5033 0.9503 1.1479 1.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3098.51316595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85770381
PAW double counting = 5881.73781559 -5820.30105972
entropy T*S EENTRO = 0.01491028
eigenvalues EBANDS = -573.07109291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76470082 eV
energy without entropy = -90.77961109 energy(sigma->0) = -90.76967091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4079641E-02 (-0.9225872E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0575256 magnetization
Broyden mixing:
rms(total) = 0.14335E-01 rms(broyden)= 0.14328E-01
rms(prec ) = 0.30199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5922
2.6661 2.0798 1.5052 0.9730 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3101.24507035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82599973
PAW double counting = 5802.88754991 -5741.40936765
entropy T*S EENTRO = 0.01495923
eigenvalues EBANDS = -570.35303941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76878046 eV
energy without entropy = -90.78373968 energy(sigma->0) = -90.77376687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2697831E-02 (-0.2013772E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0561493 magnetization
Broyden mixing:
rms(total) = 0.82428E-02 rms(broyden)= 0.82417E-02
rms(prec ) = 0.19338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7568
3.5335 2.4831 2.0732 1.1317 1.1317 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3103.76696898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91576889
PAW double counting = 5823.78930891 -5762.31173164
entropy T*S EENTRO = 0.01479902
eigenvalues EBANDS = -567.92284258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77147829 eV
energy without entropy = -90.78627731 energy(sigma->0) = -90.77641130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3955938E-02 (-0.1735636E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0566073 magnetization
Broyden mixing:
rms(total) = 0.66870E-02 rms(broyden)= 0.66852E-02
rms(prec ) = 0.11421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6858
3.5164 2.4151 2.1980 0.9307 1.1067 1.1067 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3105.58270197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92282604
PAW double counting = 5813.75884438 -5752.27207997
entropy T*S EENTRO = 0.01476691
eigenvalues EBANDS = -566.12727770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77543423 eV
energy without entropy = -90.79020114 energy(sigma->0) = -90.78035653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3153957E-02 (-0.1134150E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0558042 magnetization
Broyden mixing:
rms(total) = 0.43360E-02 rms(broyden)= 0.43325E-02
rms(prec ) = 0.74851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8465
5.1535 2.6474 2.2584 1.3759 1.1092 1.1092 0.9032 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.17902046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93196153
PAW double counting = 5819.99248278 -5758.50974542
entropy T*S EENTRO = 0.01498685
eigenvalues EBANDS = -565.53944156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77858818 eV
energy without entropy = -90.79357504 energy(sigma->0) = -90.78358380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1957109E-02 (-0.3678239E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0552555 magnetization
Broyden mixing:
rms(total) = 0.45105E-02 rms(broyden)= 0.45098E-02
rms(prec ) = 0.63238E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8610
5.7728 2.7476 2.2859 1.8030 1.1156 1.1156 0.9385 0.9385 0.9461 0.9461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.56960278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93601473
PAW double counting = 5823.51882491 -5762.03757602
entropy T*S EENTRO = 0.01497552
eigenvalues EBANDS = -565.15336974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78054529 eV
energy without entropy = -90.79552081 energy(sigma->0) = -90.78553713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1218436E-02 (-0.3292033E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0552818 magnetization
Broyden mixing:
rms(total) = 0.18780E-02 rms(broyden)= 0.18758E-02
rms(prec ) = 0.29490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9620
6.6795 3.0693 2.5398 1.9632 1.1577 1.1577 1.0948 1.0022 0.8943 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.59643923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93208243
PAW double counting = 5822.65503200 -5761.17348718
entropy T*S EENTRO = 0.01490146
eigenvalues EBANDS = -565.12404129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78176373 eV
energy without entropy = -90.79666518 energy(sigma->0) = -90.78673088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.8656144E-03 (-0.1586837E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0559592 magnetization
Broyden mixing:
rms(total) = 0.15282E-02 rms(broyden)= 0.15272E-02
rms(prec ) = 0.20252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9719
7.0245 3.4094 2.5055 2.1570 1.4412 1.1489 1.1489 0.9150 1.0119 1.0119
0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.48432854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92455790
PAW double counting = 5821.10106797 -5759.61792754
entropy T*S EENTRO = 0.01489761
eigenvalues EBANDS = -565.23108484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78262934 eV
energy without entropy = -90.79752696 energy(sigma->0) = -90.78759521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2838395E-03 (-0.1965853E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0559184 magnetization
Broyden mixing:
rms(total) = 0.11620E-02 rms(broyden)= 0.11619E-02
rms(prec ) = 0.14957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0755
7.5294 4.1738 2.7497 2.4042 1.8277 1.0175 1.0175 1.1489 1.1489 1.0597
1.0597 0.9224 0.9224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.47409331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92361675
PAW double counting = 5820.05825027 -5758.57501430
entropy T*S EENTRO = 0.01490020
eigenvalues EBANDS = -565.24076088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78291318 eV
energy without entropy = -90.79781338 energy(sigma->0) = -90.78787991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.1596647E-03 (-0.3149905E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0557211 magnetization
Broyden mixing:
rms(total) = 0.34390E-03 rms(broyden)= 0.34333E-03
rms(prec ) = 0.47339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.5191 4.2250 2.7064 2.3654 1.8521 1.0276 1.0276 1.1211 1.1211 1.0541
1.0541 0.9238 0.9238 0.5724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.46332732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92384379
PAW double counting = 5820.51549923 -5759.03234450
entropy T*S EENTRO = 0.01492214
eigenvalues EBANDS = -565.25185427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78307285 eV
energy without entropy = -90.79799498 energy(sigma->0) = -90.78804689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1170571E-04 (-0.5328441E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0557541 magnetization
Broyden mixing:
rms(total) = 0.21887E-03 rms(broyden)= 0.21859E-03
rms(prec ) = 0.31499E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0134
7.7444 4.6017 2.6321 2.6321 1.9242 1.0460 1.0460 1.1640 1.1640 1.1620
1.1620 1.0979 0.9270 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.45711345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92358999
PAW double counting = 5820.60971090 -5759.12650061
entropy T*S EENTRO = 0.01492283
eigenvalues EBANDS = -565.25788231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78308455 eV
energy without entropy = -90.79800738 energy(sigma->0) = -90.78805883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3364911E-04 (-0.4430966E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0557667 magnetization
Broyden mixing:
rms(total) = 0.22062E-03 rms(broyden)= 0.22053E-03
rms(prec ) = 0.29078E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
7.8981 4.8289 2.8853 2.6178 1.8560 1.8100 1.0978 1.0978 1.1434 1.1434
1.0114 1.0114 0.9311 0.9311 0.9318 0.8595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.45324774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92349432
PAW double counting = 5820.55085801 -5759.06776637
entropy T*S EENTRO = 0.01492149
eigenvalues EBANDS = -565.26156599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78311820 eV
energy without entropy = -90.79803969 energy(sigma->0) = -90.78809203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6034297E-05 (-0.1013163E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0557667 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1137.87503689
-Hartree energ DENC = -3106.46106250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92383008
PAW double counting = 5820.67151155 -5759.18847692
entropy T*S EENTRO = 0.01491982
eigenvalues EBANDS = -565.25403434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78312423 eV
energy without entropy = -90.79804406 energy(sigma->0) = -90.78809751
--------------------------------------------------------------------------------------------------------
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 -79.6704 2 -79.6210 3 -79.6757 4 -79.6500 5 -93.0894
6 -93.0493 7 -93.2243 8 -93.2712 9 -39.6096 10 -39.6117
11 -39.6708 12 -39.6350 13 -39.8117 14 -39.7076 15 -40.5879
16 -39.7012 17 -39.6630 18 -40.7327
E-fermi : -5.6656 XC(G=0): -2.5646 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.7440 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.562 0.051 0.027 -0.004 -0.064 -0.035 0.005
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-0.022 0.027 0.009 -10.240 0.056 -0.012 12.647 -0.075
0.003 -0.004 -0.042 0.056 -10.347 0.056 -0.075 12.791
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 326.57533 1284.29541 -472.99784 -88.89765 -86.63986 -640.63851
Hartree 980.81521 1721.80802 403.84349 -63.82800 -63.70131 -423.85679
E(xc) -204.36319 -203.85290 -205.04058 -0.06223 0.00940 -0.50316
Local -1879.86250 -3565.04030 -525.43224 152.28149 149.65691 1046.58098
n-local 15.09411 13.62401 15.61708 0.61391 -0.64483 -0.08128
augment 7.31236 7.07766 8.00367 -0.03291 0.08174 0.63911
Kinetic 741.99708 735.15608 764.55780 -1.82446 1.50825 18.79494
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8985327 0.6010409 -3.9155638 -1.7498630 0.2702859 0.9352831
in kB -7.8483180 0.9629741 -6.2734275 -2.8035909 0.4330459 1.4984893
external PRESSURE = -4.3862571 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
-----------------------------------------------------------------------------------------------
-.445E+02 0.192E+03 0.707E+02 0.458E+02 -.208E+03 -.795E+02 -.142E+01 0.162E+02 0.877E+01 0.254E-03 -.688E-03 -.117E-03
-.171E+03 -.605E+02 0.718E+02 0.180E+03 0.644E+02 -.723E+02 -.936E+01 -.410E+01 0.478E+00 0.149E-03 0.282E-03 -.115E-03
0.101E+03 0.673E+02 -.185E+03 -.103E+03 -.733E+02 0.204E+03 0.203E+01 0.620E+01 -.186E+02 -.296E-03 -.255E-03 0.123E-02
0.149E+03 -.118E+03 0.829E+02 -.167E+03 0.121E+03 -.100E+03 0.183E+02 -.364E+01 0.176E+02 0.650E-03 0.295E-03 0.569E-03
0.106E+03 0.147E+03 -.905E+01 -.109E+03 -.150E+03 0.913E+01 0.211E+01 0.315E+01 -.452E-01 -.731E-05 0.470E-03 0.613E-03
-.174E+03 0.802E+02 0.474E+02 0.177E+03 -.805E+02 -.479E+02 -.271E+01 0.381E+00 0.461E+00 -.330E-04 -.447E-03 -.173E-05
0.966E+02 -.922E+02 -.140E+03 -.966E+02 0.939E+02 0.143E+03 0.154E+00 -.196E+01 -.324E+01 -.133E-03 -.116E-02 0.124E-02
-.538E+02 -.160E+03 0.737E+02 0.583E+02 0.161E+03 -.764E+02 -.475E+01 -.123E+01 0.262E+01 0.797E-03 0.606E-03 -.324E-03
0.761E+01 0.415E+02 -.312E+02 -.751E+01 -.442E+02 0.333E+02 -.150E+00 0.251E+01 -.205E+01 -.105E-04 -.498E-04 0.702E-04
0.422E+02 0.201E+02 0.301E+02 -.445E+02 -.204E+02 -.322E+02 0.227E+01 0.333E+00 0.217E+01 -.432E-04 -.356E-04 0.508E-06
-.298E+02 0.173E+02 0.446E+02 0.310E+02 -.182E+02 -.476E+02 -.116E+01 0.640E+00 0.295E+01 0.474E-04 -.633E-04 -.870E-04
-.446E+02 0.137E+02 -.278E+02 0.468E+02 -.142E+02 0.302E+02 -.213E+01 0.425E+00 -.235E+01 0.542E-04 -.362E-04 0.548E-04
0.470E+02 -.155E+02 -.228E+02 -.499E+02 0.161E+02 0.233E+02 0.299E+01 -.488E+00 -.896E+00 -.262E-04 -.478E-04 0.138E-03
-.147E+02 -.260E+02 -.476E+02 0.167E+02 0.273E+02 0.498E+02 -.188E+01 -.140E+01 -.212E+01 0.170E-05 0.625E-05 0.128E-03
-.131E+02 -.345E+02 -.276E+01 0.167E+02 0.372E+02 0.317E+01 -.412E+01 -.246E+01 -.424E+00 0.564E-04 0.123E-03 0.189E-04
-.155E+01 -.250E+02 0.497E+02 0.106E+01 0.259E+02 -.525E+02 0.247E+00 -.949E+00 0.300E+01 0.730E-04 0.107E-03 -.917E-04
-.355E+02 -.374E+02 -.143E+02 0.370E+02 0.391E+02 0.158E+02 -.205E+01 -.181E+01 -.139E+01 -.115E-04 0.967E-04 -.113E-04
0.301E+02 -.247E+02 0.245E+01 -.340E+02 0.230E+02 -.276E+01 0.431E+01 0.235E+01 0.298E+00 0.609E-04 0.218E-03 0.359E-04
-----------------------------------------------------------------------------------------------
-.263E+01 -.142E+02 -.713E+01 0.782E-13 0.462E-13 -.111E-12 0.263E+01 0.142E+02 0.714E+01 0.158E-02 -.574E-03 0.335E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75277 2.26159 4.86808 -0.075015 -0.101208 -0.044682
5.69099 4.72896 4.48379 0.232184 -0.181179 -0.019714
3.04643 3.53902 6.59923 0.088559 0.131913 -0.062189
3.30540 5.75466 5.07240 0.593772 -0.107864 0.131138
3.32033 2.20710 5.66964 -0.038458 -0.042540 0.029555
6.08384 3.15130 4.53306 -0.005624 0.150621 -0.007797
2.85789 5.17860 6.57085 0.157020 -0.253031 -0.108754
4.84884 6.11747 4.45629 -0.284109 -0.162941 -0.048518
3.38144 1.06167 6.60006 -0.054198 -0.142566 0.083430
2.24400 2.05604 4.64992 -0.003786 0.037136 0.042877
6.61672 2.82917 3.19133 0.030974 -0.274682 -0.072500
7.07638 2.94822 5.61628 0.110597 -0.051040 0.025535
1.43677 5.43320 6.95606 0.084648 0.148895 -0.372625
3.75312 5.82921 7.56550 0.074264 -0.099705 0.092672
3.92756 8.19535 5.15831 -0.552093 0.279599 -0.011284
4.70312 6.57394 3.04041 -0.235658 -0.001816 0.208474
5.79682 7.04086 5.17630 -0.575206 -0.022035 0.146077
3.25843 7.81882 5.10307 0.452129 0.692442 -0.011695
-----------------------------------------------------------------------------------
total drift: 0.006987 -0.023084 0.008029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7831242348 eV
energy without entropy= -90.7980440554 energy(sigma->0) = -90.78809751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.219
2 1.232 2.999 0.004 4.236
3 1.237 2.968 0.005 4.210
4 1.243 2.936 0.006 4.185
5 0.672 0.956 0.306 1.935
6 0.673 0.967 0.319 1.960
7 0.672 0.948 0.292 1.913
8 0.671 0.932 0.291 1.894
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.403
User time (sec): 158.551
System time (sec): 0.852
Elapsed time (sec): 159.632
Maximum memory used (kb): 891012.
Average memory used (kb): N/A
Minor page faults: 146066
Major page faults: 0
Voluntary context switches: 3941