./iterations/neb0_image06_iter133_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 02:41:08
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 0.470 0.228 0.488- 5 1.65 6 1.65
2 0.566 0.476 0.424- 6 1.61 8 1.64
3 0.319 0.353 0.674- 5 1.64 7 1.65
4 0.345 0.572 0.519- 7 1.65 8 1.70
5 0.329 0.224 0.573- 9 1.48 10 1.50 3 1.64 1 1.65
6 0.602 0.320 0.449- 11 1.49 12 1.50 2 1.61 1 1.65
7 0.290 0.516 0.665- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.491 0.619 0.447- 17 1.50 16 1.50 2 1.64 4 1.70
9 0.330 0.103 0.658- 5 1.48
10 0.215 0.223 0.476- 5 1.50
11 0.657 0.264 0.323- 6 1.49
12 0.702 0.318 0.561- 6 1.50
13 0.143 0.536 0.681- 7 1.49
14 0.365 0.582 0.775- 7 1.49
15 0.386 0.804 0.477-
16 0.482 0.677 0.308- 8 1.50
17 0.590 0.698 0.527- 8 1.50
18 0.329 0.759 0.506-
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)
0.470300990 0.227801550 0.488229480
0.565525940 0.475510860 0.423678920
0.319143290 0.353085710 0.673694710
0.344750680 0.571879310 0.519303960
0.329188660 0.224111470 0.572838350
0.601527490 0.320244980 0.449279330
0.290081730 0.515565700 0.665008640
0.491279470 0.619449350 0.446564010
0.330426460 0.102972930 0.658170520
0.214797310 0.223053720 0.476304990
0.656712080 0.264263110 0.322528360
0.701568890 0.318457640 0.561009420
0.143205480 0.536414210 0.680832130
0.364651690 0.581775610 0.775361130
0.386121860 0.804396200 0.476715710
0.481673330 0.676651250 0.308312970
0.589683730 0.697910440 0.527396000
0.329447000 0.758973860 0.505829340
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)
0.47030099 0.22780155 0.48822948
0.56552594 0.47551086 0.42367892
0.31914329 0.35308571 0.67369471
0.34475068 0.57187931 0.51930396
0.32918866 0.22411147 0.57283835
0.60152749 0.32024498 0.44927933
0.29008173 0.51556570 0.66500864
0.49127947 0.61944935 0.44656401
0.33042646 0.10297293 0.65817052
0.21479731 0.22305372 0.47630499
0.65671208 0.26426311 0.32252836
0.70156889 0.31845764 0.56100942
0.14320548 0.53641421 0.68083213
0.36465169 0.58177561 0.77536113
0.38612186 0.80439620 0.47671571
0.48167333 0.67665125 0.30831297
0.58968373 0.69791044 0.52739600
0.32944700 0.75897386 0.50582934
position of ions in cartesian coordinates (Angst):
4.70300990 2.27801550 4.88229480
5.65525940 4.75510860 4.23678920
3.19143290 3.53085710 6.73694710
3.44750680 5.71879310 5.19303960
3.29188660 2.24111470 5.72838350
6.01527490 3.20244980 4.49279330
2.90081730 5.15565700 6.65008640
4.91279470 6.19449350 4.46564010
3.30426460 1.02972930 6.58170520
2.14797310 2.23053720 4.76304990
6.56712080 2.64263110 3.22528360
7.01568890 3.18457640 5.61009420
1.43205480 5.36414210 6.80832130
3.64651690 5.81775610 7.75361130
3.86121860 8.04396200 4.76715710
4.81673330 6.76651250 3.08312970
5.89683730 6.97910440 5.27396000
3.29447000 7.58973860 5.05829340
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3746767E+03 (-0.1430686E+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 = 1146.82571031
-Hartree energ DENC = -2938.10689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52576875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00609822
eigenvalues EBANDS = -267.28659960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.67670820 eV
energy without entropy = 374.68280642 energy(sigma->0) = 374.67874094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3708323E+03 (-0.3588955E+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 = 1146.82571031
-Hartree energ DENC = -2938.10689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52576875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169604
eigenvalues EBANDS = -638.12664482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.84445724 eV
energy without entropy = 3.84276120 energy(sigma->0) = 3.84389189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9950047E+02 (-0.9918182E+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 = 1146.82571031
-Hartree energ DENC = -2938.10689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52576875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01524448
eigenvalues EBANDS = -737.64066821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65601770 eV
energy without entropy = -95.67126219 energy(sigma->0) = -95.66109920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4637571E+01 (-0.4624000E+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 = 1146.82571031
-Hartree energ DENC = -2938.10689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52576875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01897320
eigenvalues EBANDS = -742.28196826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29358904 eV
energy without entropy = -100.31256224 energy(sigma->0) = -100.29991344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9508001E-01 (-0.9503230E-01)
number of electron 49.9999983 magnetization
augmentation part 2.6949285 magnetization
Broyden mixing:
rms(total) = 0.22515E+01 rms(broyden)= 0.22506E+01
rms(prec ) = 0.27523E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -2938.10689103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52576875
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01866804
eigenvalues EBANDS = -742.37674311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38866905 eV
energy without entropy = -100.40733709 energy(sigma->0) = -100.39489173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8527593E+01 (-0.3077166E+01)
number of electron 49.9999986 magnetization
augmentation part 2.1280073 magnetization
Broyden mixing:
rms(total) = 0.11757E+01 rms(broyden)= 0.11754E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1860
1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3040.06671296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22188467
PAW double counting = 3137.44172993 -3075.81494251
entropy T*S EENTRO = 0.01890035
eigenvalues EBANDS = -637.12279705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.86107606 eV
energy without entropy = -91.87997641 energy(sigma->0) = -91.86737618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8063672E+00 (-0.1705817E+00)
number of electron 49.9999986 magnetization
augmentation part 2.0388916 magnetization
Broyden mixing:
rms(total) = 0.48059E+00 rms(broyden)= 0.48052E+00
rms(prec ) = 0.58561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1258 1.4108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3066.76243659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.31407646
PAW double counting = 4818.01989432 -4756.51066216
entropy T*S EENTRO = 0.01522743
eigenvalues EBANDS = -611.59166979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05470882 eV
energy without entropy = -91.06993625 energy(sigma->0) = -91.05978463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3769321E+00 (-0.5270702E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0607733 magnetization
Broyden mixing:
rms(total) = 0.16742E+00 rms(broyden)= 0.16741E+00
rms(prec ) = 0.22923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1922 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3082.32804732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54615678
PAW double counting = 5551.25452322 -5489.74458502
entropy T*S EENTRO = 0.01304647
eigenvalues EBANDS = -596.87973238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67777674 eV
energy without entropy = -90.69082321 energy(sigma->0) = -90.68212556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9150432E-01 (-0.1329733E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0618462 magnetization
Broyden mixing:
rms(total) = 0.41984E-01 rms(broyden)= 0.41963E-01
rms(prec ) = 0.86972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.4013 1.0905 1.0905 1.5883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3098.90614934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56612470
PAW double counting = 5854.00497320 -5792.55079872
entropy T*S EENTRO = 0.01244395
eigenvalues EBANDS = -581.17372771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58627241 eV
energy without entropy = -90.59871636 energy(sigma->0) = -90.59042040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1003037E-01 (-0.3924775E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0530337 magnetization
Broyden mixing:
rms(total) = 0.28763E-01 rms(broyden)= 0.28752E-01
rms(prec ) = 0.53825E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
2.5151 2.5151 0.9545 1.1486 1.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3108.22143767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92742749
PAW double counting = 5867.99235946 -5806.54823819
entropy T*S EENTRO = 0.01230663
eigenvalues EBANDS = -572.19952126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57624204 eV
energy without entropy = -90.58854867 energy(sigma->0) = -90.58034425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4109174E-02 (-0.9619087E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0586379 magnetization
Broyden mixing:
rms(total) = 0.14661E-01 rms(broyden)= 0.14654E-01
rms(prec ) = 0.30130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.6808 2.1621 1.4374 0.9686 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3110.57476220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87871360
PAW double counting = 5785.02419644 -5723.53605761
entropy T*S EENTRO = 0.01221597
eigenvalues EBANDS = -569.84551893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58035122 eV
energy without entropy = -90.59256719 energy(sigma->0) = -90.58442321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2430696E-02 (-0.1948296E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0579636 magnetization
Broyden mixing:
rms(total) = 0.93440E-02 rms(broyden)= 0.93435E-02
rms(prec ) = 0.19888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7708
3.5732 2.5277 2.0183 1.1415 1.1415 0.9642 1.0293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3113.01048958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96482627
PAW double counting = 5804.88256167 -5743.39443502
entropy T*S EENTRO = 0.01215280
eigenvalues EBANDS = -567.49825957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58278191 eV
energy without entropy = -90.59493472 energy(sigma->0) = -90.58683285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4390347E-02 (-0.1716036E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0570709 magnetization
Broyden mixing:
rms(total) = 0.57282E-02 rms(broyden)= 0.57258E-02
rms(prec ) = 0.10453E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7045
3.6053 2.4440 2.1827 0.9362 1.1128 1.1128 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3114.94997032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98183919
PAW double counting = 5801.01432458 -5739.52073749
entropy T*S EENTRO = 0.01211284
eigenvalues EBANDS = -565.58560256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58717226 eV
energy without entropy = -90.59928509 energy(sigma->0) = -90.59120987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2646280E-02 (-0.5426722E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0571856 magnetization
Broyden mixing:
rms(total) = 0.32234E-02 rms(broyden)= 0.32218E-02
rms(prec ) = 0.66075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
5.0807 2.6157 2.3544 0.9157 1.2270 1.1410 1.1410 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.36881889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98522633
PAW double counting = 5804.54812216 -5743.05565531
entropy T*S EENTRO = 0.01213629
eigenvalues EBANDS = -565.17169062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58981854 eV
energy without entropy = -90.60195483 energy(sigma->0) = -90.59386397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2417235E-02 (-0.3780613E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0563484 magnetization
Broyden mixing:
rms(total) = 0.31654E-02 rms(broyden)= 0.31641E-02
rms(prec ) = 0.47979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8469
5.5672 2.7029 2.4186 1.6493 0.9661 0.9661 1.0841 1.0841 1.0151 1.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.82443864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99211877
PAW double counting = 5809.80970260 -5748.31990496
entropy T*S EENTRO = 0.01214639
eigenvalues EBANDS = -564.72272143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59223577 eV
energy without entropy = -90.60438216 energy(sigma->0) = -90.59628457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 813
total energy-change (2. order) :-0.1084644E-02 (-0.1468661E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0564136 magnetization
Broyden mixing:
rms(total) = 0.16829E-02 rms(broyden)= 0.16822E-02
rms(prec ) = 0.27655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
6.6824 3.0347 2.5450 1.9150 1.1644 1.1644 1.1058 0.9160 1.0028 1.0238
1.0238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.84089822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98743318
PAW double counting = 5808.01263682 -5746.52219073
entropy T*S EENTRO = 0.01213640
eigenvalues EBANDS = -564.70329938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59332042 eV
energy without entropy = -90.60545682 energy(sigma->0) = -90.59736589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8812242E-03 (-0.1194715E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0569532 magnetization
Broyden mixing:
rms(total) = 0.12086E-02 rms(broyden)= 0.12080E-02
rms(prec ) = 0.16910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
6.8628 3.2929 2.4916 2.1170 1.3123 1.1233 1.1233 0.9340 1.0003 1.0003
0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.73911719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97985066
PAW double counting = 5805.80200166 -5744.31032466
entropy T*S EENTRO = 0.01213834
eigenvalues EBANDS = -564.79961196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59420164 eV
energy without entropy = -90.60633999 energy(sigma->0) = -90.59824776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2604336E-03 (-0.1698044E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0569465 magnetization
Broyden mixing:
rms(total) = 0.72876E-03 rms(broyden)= 0.72869E-03
rms(prec ) = 0.99871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0829
7.6175 4.1544 2.6692 2.4814 1.7230 1.0211 1.0211 1.1771 1.1771 1.0819
1.0819 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.72815963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97885331
PAW double counting = 5805.06332808 -5743.57148352
entropy T*S EENTRO = 0.01214291
eigenvalues EBANDS = -564.81000474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59446208 eV
energy without entropy = -90.60660498 energy(sigma->0) = -90.59850971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1908707E-03 (-0.3789331E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0566940 magnetization
Broyden mixing:
rms(total) = 0.48939E-03 rms(broyden)= 0.48886E-03
rms(prec ) = 0.64937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0002
7.6338 4.3250 2.6241 2.5153 1.8033 1.0386 1.0386 1.1333 1.1333 1.0258
1.0258 0.9797 0.9797 0.7471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.72443306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97955115
PAW double counting = 5805.91273191 -5744.42103130
entropy T*S EENTRO = 0.01214640
eigenvalues EBANDS = -564.81447955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59465295 eV
energy without entropy = -90.60679934 energy(sigma->0) = -90.59870175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1786677E-04 (-0.2357410E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0567305 magnetization
Broyden mixing:
rms(total) = 0.21596E-03 rms(broyden)= 0.21590E-03
rms(prec ) = 0.30731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0327
7.7607 4.5131 2.6237 2.6237 1.9096 1.3682 1.3682 1.0372 1.0372 1.1958
1.1958 1.0590 0.9595 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.71149421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97902701
PAW double counting = 5805.77511762 -5744.28331269
entropy T*S EENTRO = 0.01214363
eigenvalues EBANDS = -564.82701369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59467081 eV
energy without entropy = -90.60681445 energy(sigma->0) = -90.59871869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2925793E-04 (-0.1083011E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0567867 magnetization
Broyden mixing:
rms(total) = 0.48529E-03 rms(broyden)= 0.48496E-03
rms(prec ) = 0.62267E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.8154 4.8107 2.7980 2.6433 1.9591 1.9591 1.0917 1.0917 1.1174 1.1174
0.9963 0.9963 0.9238 0.9238 0.9682 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.71273786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97913668
PAW double counting = 5805.68464312 -5744.19291332
entropy T*S EENTRO = 0.01214109
eigenvalues EBANDS = -564.82583129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59470007 eV
energy without entropy = -90.60684117 energy(sigma->0) = -90.59874710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4986575E-05 (-0.1829587E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0567867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.82571031
-Hartree energ DENC = -3115.72040381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97949344
PAW double counting = 5805.91141558 -5744.41981219
entropy T*S EENTRO = 0.01214315
eigenvalues EBANDS = -564.81840273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59470506 eV
energy without entropy = -90.60684821 energy(sigma->0) = -90.59875277
--------------------------------------------------------------------------------------------------------
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 -79.5528 2 -79.5227 3 -79.6684 4 -79.7116 5 -93.0570
6 -92.9416 7 -93.2381 8 -93.3691 9 -39.6120 10 -39.6107
11 -39.4373 12 -39.3953 13 -39.8274 14 -39.7843 15 -40.8652
16 -39.7895 17 -39.8117 18 -41.1921
E-fermi : -5.5880 XC(G=0): -2.5637 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2723 2.00000
2 -23.7449 2.00000
3 -23.6571 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.658 -16.734 -0.041 -0.022 0.006 0.052 0.028 -0.008
-16.734 20.531 0.053 0.028 -0.008 -0.066 -0.036 0.010
-0.041 0.053 -10.225 0.012 -0.042 12.627 -0.016 0.056
-0.022 0.028 0.012 -10.220 0.057 -0.016 12.620 -0.076
0.006 -0.008 -0.042 0.057 -10.319 0.056 -0.076 12.752
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0.028 -0.036 -0.016 12.620 -0.076 0.022 -15.502 0.103
-0.008 0.010 0.056 -0.076 12.752 -0.075 0.103 -15.680
total augmentation occupancy for first ion, spin component: 1
3.002 0.569 0.143 0.076 -0.021 0.058 0.031 -0.008
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0.143 0.135 2.265 -0.027 0.080 0.283 -0.017 0.057
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-0.008 -0.004 0.057 -0.078 0.412 0.016 -0.022 0.077
------------------------ 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 206.94462 1280.15291 -340.27391 -68.39445 -99.98488 -695.87748
Hartree 900.54688 1705.73331 509.44768 -56.03374 -70.41043 -460.15178
E(xc) -204.45408 -203.82031 -204.95188 -0.06739 -0.09218 -0.62759
Local -1684.06430 -3543.55311 -760.86001 125.34013 167.25956 1134.77877
n-local 14.10179 14.67426 15.12341 1.10223 0.16111 0.64812
augment 7.58762 6.90340 7.97018 -0.19123 0.08259 0.63272
Kinetic 746.64908 733.55117 761.81747 -4.50292 3.42341 21.60699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1553395 1.1746841 -4.1940060 -2.7473743 0.4391923 1.0097401
in kB -8.2597681 1.8820523 -6.7195413 -4.4017808 0.7036640 1.6177828
external PRESSURE = -4.3657524 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.193E+03 0.705E+02 0.453E+02 -.210E+03 -.796E+02 -.241E+01 0.171E+02 0.906E+01 0.145E-03 -.125E-02 -.555E-03
-.157E+03 -.519E+02 0.123E+03 0.164E+03 0.559E+02 -.133E+03 -.739E+01 -.381E+01 0.973E+01 -.377E-03 0.133E-03 0.399E-03
0.757E+02 0.669E+02 -.204E+03 -.719E+02 -.728E+02 0.225E+03 -.393E+01 0.623E+01 -.211E+02 -.314E-03 0.371E-03 -.932E-03
0.134E+03 -.114E+03 0.585E+02 -.148E+03 0.115E+03 -.737E+02 0.147E+02 -.908E+00 0.152E+02 0.430E-04 0.645E-03 0.214E-03
0.115E+03 0.148E+03 -.645E+01 -.117E+03 -.150E+03 0.668E+01 0.219E+01 0.206E+01 -.367E+00 0.104E-02 -.968E-03 -.133E-02
-.168E+03 0.830E+02 0.403E+02 0.172E+03 -.830E+02 -.408E+02 -.318E+01 -.509E+00 0.543E+00 -.720E-03 -.180E-02 0.344E-03
0.104E+03 -.927E+02 -.139E+03 -.105E+03 0.940E+02 0.141E+03 0.961E+00 -.172E+01 -.284E+01 -.187E-03 0.120E-02 -.106E-03
-.571E+02 -.166E+03 0.611E+02 0.628E+02 0.166E+03 -.634E+02 -.589E+01 -.105E+01 0.231E+01 -.631E-03 0.106E-02 0.235E-03
0.958E+01 0.427E+02 -.283E+02 -.957E+01 -.454E+02 0.302E+02 -.430E-01 0.262E+01 -.186E+01 0.443E-04 -.888E-04 -.103E-03
0.445E+02 0.172E+02 0.282E+02 -.468E+02 -.172E+02 -.302E+02 0.238E+01 0.379E-01 0.202E+01 0.744E-04 -.524E-04 -.202E-04
-.300E+02 0.226E+02 0.417E+02 0.312E+02 -.238E+02 -.443E+02 -.116E+01 0.117E+01 0.270E+01 -.208E-04 -.131E-03 0.294E-05
-.453E+02 0.949E+01 -.287E+02 0.473E+02 -.966E+01 0.309E+02 -.207E+01 -.235E-02 -.229E+01 -.138E-04 -.857E-04 0.837E-05
0.498E+02 -.143E+02 -.171E+02 -.529E+02 0.148E+02 0.173E+02 0.312E+01 -.404E+00 -.387E+00 0.201E-04 0.619E-04 0.354E-04
-.107E+02 -.265E+02 -.478E+02 0.123E+02 0.279E+02 0.502E+02 -.159E+01 -.140E+01 -.237E+01 -.389E-04 0.972E-04 -.216E-04
-.610E+01 -.407E+02 0.116E+02 0.860E+01 0.441E+02 -.130E+02 -.317E+01 -.294E+01 0.167E+01 0.139E-04 0.897E-05 0.266E-04
-.277E+01 -.280E+02 0.475E+02 0.227E+01 0.292E+02 -.501E+02 0.867E-01 -.115E+01 0.293E+01 -.126E-04 0.114E-03 0.225E-04
-.372E+02 -.353E+02 -.183E+02 0.389E+02 0.369E+02 0.201E+02 -.216E+01 -.159E+01 -.162E+01 -.102E-03 0.866E-04 -.152E-04
0.309E+02 -.301E+02 -.444E+01 -.339E+02 0.284E+02 0.582E+01 0.359E+01 0.265E+01 -.180E+01 0.607E-04 0.191E-04 0.217E-04
-----------------------------------------------------------------------------------------------
0.596E+01 -.163E+02 -.115E+02 -.284E-13 0.178E-13 0.133E-13 -.596E+01 0.163E+02 0.115E+02 -.980E-03 -.577E-03 -.177E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70301 2.27802 4.88229 0.047448 0.172039 -0.020685
5.65526 4.75511 4.23679 0.087705 0.128518 -0.270851
3.19143 3.53086 6.73695 -0.130946 0.335695 0.140053
3.44751 5.71879 5.19304 0.424433 -0.068084 -0.001964
3.29189 2.24111 5.72838 0.156265 -0.186972 -0.135898
6.01527 3.20245 4.49279 0.293706 -0.589057 0.070796
2.90082 5.15566 6.65009 0.182559 -0.354294 -0.075516
4.91279 6.19449 4.46564 -0.185659 -0.810254 0.006089
3.30426 1.02973 6.58171 -0.036835 -0.085505 0.013874
2.14797 2.23054 4.76305 0.093993 0.031542 0.069225
6.56712 2.64263 3.22528 -0.005486 -0.016720 0.108449
7.01569 3.18458 5.61009 -0.116218 -0.169954 -0.084450
1.43205 5.36414 6.80832 0.089761 0.110503 -0.217008
3.64652 5.81776 7.75361 0.029344 0.004974 0.017072
3.86122 8.04396 4.76716 -0.675214 0.401172 0.260311
4.81673 6.76651 3.08313 -0.410230 0.005838 0.347891
5.89684 6.97910 5.27396 -0.440111 0.082905 0.190474
3.29447 7.58974 5.05829 0.595483 1.007652 -0.417863
-----------------------------------------------------------------------------------
total drift: 0.001198 -0.007321 0.014529
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5947050577 eV
energy without entropy= -90.6068482051 energy(sigma->0) = -90.59875277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.969 0.005 4.210
2 1.233 2.999 0.005 4.236
3 1.239 2.967 0.005 4.212
4 1.239 2.952 0.005 4.196
5 0.673 0.958 0.306 1.937
6 0.670 0.959 0.317 1.947
7 0.673 0.952 0.297 1.921
8 0.670 0.924 0.289 1.882
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.69 1.23 26.07
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 160.273
User time (sec): 158.941
System time (sec): 1.332
Elapsed time (sec): 160.579
Maximum memory used (kb): 884344.
Average memory used (kb): N/A
Minor page faults: 175758
Major page faults: 0
Voluntary context switches: 4957