./iterations/neb0_image06_iter179_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 04:50:19
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.476 0.224 0.486- 5 1.64 6 1.65
2 0.570 0.474 0.452- 6 1.62 8 1.63
3 0.305 0.355 0.657- 7 1.64 5 1.65
4 0.329 0.576 0.508- 7 1.66 8 1.71
5 0.332 0.220 0.566- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.608 0.317 0.454- 11 1.47 12 1.48 2 1.62 1 1.65
7 0.286 0.517 0.657- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.484 0.613 0.446- 16 1.49 17 1.50 2 1.63 4 1.71
9 0.339 0.106 0.661- 5 1.49
10 0.224 0.205 0.464- 5 1.50
11 0.661 0.283 0.321- 6 1.47
12 0.708 0.294 0.560- 6 1.48
13 0.145 0.545 0.695- 7 1.49
14 0.376 0.582 0.756- 7 1.49
15 0.392 0.817 0.521- 18 0.76
16 0.470 0.657 0.305- 8 1.49
17 0.580 0.704 0.515- 8 1.50
18 0.325 0.783 0.506- 15 0.76
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)
0.475878870 0.223656000 0.486414150
0.569820310 0.474241980 0.452313790
0.305116870 0.354562260 0.657151490
0.328968780 0.576188100 0.507862300
0.332217980 0.220255130 0.565665210
0.608126020 0.316690260 0.453924850
0.285957260 0.517371270 0.656987450
0.484100360 0.612514950 0.446038910
0.338560130 0.106439400 0.660904830
0.223623000 0.204529870 0.463627240
0.661227900 0.283357660 0.320504420
0.708146100 0.294183760 0.560357320
0.144505190 0.544924830 0.695426440
0.376247600 0.582306160 0.755946880
0.392145830 0.816540570 0.521313660
0.469809560 0.657261540 0.305118560
0.580401130 0.704321100 0.515099360
0.325233020 0.783172970 0.506401200
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)
0.47587887 0.22365600 0.48641415
0.56982031 0.47424198 0.45231379
0.30511687 0.35456226 0.65715149
0.32896878 0.57618810 0.50786230
0.33221798 0.22025513 0.56566521
0.60812602 0.31669026 0.45392485
0.28595726 0.51737127 0.65698745
0.48410036 0.61251495 0.44603891
0.33856013 0.10643940 0.66090483
0.22362300 0.20452987 0.46362724
0.66122790 0.28335766 0.32050442
0.70814610 0.29418376 0.56035732
0.14450519 0.54492483 0.69542644
0.37624760 0.58230616 0.75594688
0.39214583 0.81654057 0.52131366
0.46980956 0.65726154 0.30511856
0.58040113 0.70432110 0.51509936
0.32523302 0.78317297 0.50640120
position of ions in cartesian coordinates (Angst):
4.75878870 2.23656000 4.86414150
5.69820310 4.74241980 4.52313790
3.05116870 3.54562260 6.57151490
3.28968780 5.76188100 5.07862300
3.32217980 2.20255130 5.65665210
6.08126020 3.16690260 4.53924850
2.85957260 5.17371270 6.56987450
4.84100360 6.12514950 4.46038910
3.38560130 1.06439400 6.60904830
2.23623000 2.04529870 4.63627240
6.61227900 2.83357660 3.20504420
7.08146100 2.94183760 5.60357320
1.44505190 5.44924830 6.95426440
3.76247600 5.82306160 7.55946880
3.92145830 8.16540570 5.21313660
4.69809560 6.57261540 3.05118560
5.80401130 7.04321100 5.15099360
3.25233020 7.83172970 5.06401200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3709804E+03 (-0.1434776E+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 = 1139.33942642
-Hartree energ DENC = -2930.55141743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42749500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01581980
eigenvalues EBANDS = -270.94405468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.98044751 eV
energy without entropy = 370.99626730 energy(sigma->0) = 370.98572077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676835E+03 (-0.3556804E+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 = 1139.33942642
-Hartree energ DENC = -2930.55141743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42749500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00513984
eigenvalues EBANDS = -638.64847701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29698482 eV
energy without entropy = 3.29184498 energy(sigma->0) = 3.29527154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9938958E+02 (-0.9904938E+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 = 1139.33942642
-Hartree energ DENC = -2930.55141743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42749500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01627520
eigenvalues EBANDS = -738.04918873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09259155 eV
energy without entropy = -96.10886675 energy(sigma->0) = -96.09801662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4419922E+01 (-0.4408703E+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 = 1139.33942642
-Hartree energ DENC = -2930.55141743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42749500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02474261
eigenvalues EBANDS = -742.47757780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51251321 eV
energy without entropy = -100.53725582 energy(sigma->0) = -100.52076074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8662913E-01 (-0.8658831E-01)
number of electron 49.9999859 magnetization
augmentation part 2.6919182 magnetization
Broyden mixing:
rms(total) = 0.22580E+01 rms(broyden)= 0.22571E+01
rms(prec ) = 0.27586E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -2930.55141743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42749500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02436800
eigenvalues EBANDS = -742.56383232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59914234 eV
energy without entropy = -100.62351034 energy(sigma->0) = -100.60726501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8550312E+01 (-0.3055725E+01)
number of electron 49.9999877 magnetization
augmentation part 2.1252649 magnetization
Broyden mixing:
rms(total) = 0.11807E+01 rms(broyden)= 0.11803E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3031.91820903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15455807
PAW double counting = 3141.99245810 -3080.36332190
entropy T*S EENTRO = 0.01941111
eigenvalues EBANDS = -637.90830453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.04883057 eV
energy without entropy = -92.06824168 energy(sigma->0) = -92.05530094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8344301E+00 (-0.1728853E+00)
number of electron 49.9999879 magnetization
augmentation part 2.0368744 magnetization
Broyden mixing:
rms(total) = 0.48056E+00 rms(broyden)= 0.48049E+00
rms(prec ) = 0.58548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1219 1.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3058.59982050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28335477
PAW double counting = 4835.24535840 -4773.73703518
entropy T*S EENTRO = 0.01660919
eigenvalues EBANDS = -612.39744481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21440051 eV
energy without entropy = -91.23100971 energy(sigma->0) = -91.21993691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3780892E+00 (-0.5582650E-01)
number of electron 49.9999878 magnetization
augmentation part 2.0588162 magnetization
Broyden mixing:
rms(total) = 0.16428E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.22505E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.1854 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3074.22909619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54038683
PAW double counting = 5580.96643667 -5519.46106500
entropy T*S EENTRO = 0.01451827
eigenvalues EBANDS = -597.64206952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83631133 eV
energy without entropy = -90.85082959 energy(sigma->0) = -90.84115075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8737051E-01 (-0.1272957E-01)
number of electron 49.9999879 magnetization
augmentation part 2.0597281 magnetization
Broyden mixing:
rms(total) = 0.42210E-01 rms(broyden)= 0.42187E-01
rms(prec ) = 0.86831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.3794 1.0912 1.0912 1.5544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3090.47703768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54507814
PAW double counting = 5876.43231520 -5814.98383157
entropy T*S EENTRO = 0.01394526
eigenvalues EBANDS = -582.25398778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74894082 eV
energy without entropy = -90.76288608 energy(sigma->0) = -90.75358924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1014165E-01 (-0.3642263E-02)
number of electron 49.9999879 magnetization
augmentation part 2.0510986 magnetization
Broyden mixing:
rms(total) = 0.28361E-01 rms(broyden)= 0.28351E-01
rms(prec ) = 0.54176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
2.5018 2.5018 0.9469 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3099.49261911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89711691
PAW double counting = 5892.81567340 -5831.37840534
entropy T*S EENTRO = 0.01406837
eigenvalues EBANDS = -573.56921102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73879917 eV
energy without entropy = -90.75286754 energy(sigma->0) = -90.74348862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3927508E-02 (-0.8802109E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0563748 magnetization
Broyden mixing:
rms(total) = 0.13806E-01 rms(broyden)= 0.13799E-01
rms(prec ) = 0.30082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6234
2.7170 1.8668 1.8668 0.9673 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3102.24549727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86853571
PAW double counting = 5815.11219226 -5753.63418621
entropy T*S EENTRO = 0.01411738
eigenvalues EBANDS = -570.83246616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74272667 eV
energy without entropy = -90.75684406 energy(sigma->0) = -90.74743247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3114040E-02 (-0.2407947E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0550292 magnetization
Broyden mixing:
rms(total) = 0.81586E-02 rms(broyden)= 0.81574E-02
rms(prec ) = 0.18628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7405
3.4632 2.4996 2.0284 1.1228 1.1228 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3105.06502064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96622790
PAW double counting = 5836.42971833 -5774.95128973
entropy T*S EENTRO = 0.01395058
eigenvalues EBANDS = -568.11400478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74584071 eV
energy without entropy = -90.75979130 energy(sigma->0) = -90.75049091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3624586E-02 (-0.1237194E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0559290 magnetization
Broyden mixing:
rms(total) = 0.66787E-02 rms(broyden)= 0.66776E-02
rms(prec ) = 0.11444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
3.6621 2.3859 2.3859 0.9369 1.1498 1.1498 1.2635 1.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3106.49417500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95700347
PAW double counting = 5821.59379822 -5760.10584504
entropy T*S EENTRO = 0.01394164
eigenvalues EBANDS = -566.68876621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74946530 eV
energy without entropy = -90.76340694 energy(sigma->0) = -90.75411251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4004079E-02 (-0.1565615E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0542307 magnetization
Broyden mixing:
rms(total) = 0.52199E-02 rms(broyden)= 0.52155E-02
rms(prec ) = 0.78899E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
5.2464 2.6716 2.2290 1.4355 1.1150 1.1150 0.8998 0.9962 0.9962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.48031966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97819705
PAW double counting = 5833.60422111 -5772.12202039
entropy T*S EENTRO = 0.01412734
eigenvalues EBANDS = -565.72225245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75346938 eV
energy without entropy = -90.76759672 energy(sigma->0) = -90.75817849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1130128E-02 (-0.2717458E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0540494 magnetization
Broyden mixing:
rms(total) = 0.41975E-02 rms(broyden)= 0.41971E-02
rms(prec ) = 0.59281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
5.8459 2.7253 2.3838 1.7607 1.1041 1.1041 0.9496 0.9496 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.62141501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97764843
PAW double counting = 5834.57509728 -5773.09276234
entropy T*S EENTRO = 0.01406164
eigenvalues EBANDS = -565.58180713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75459951 eV
energy without entropy = -90.76866115 energy(sigma->0) = -90.75928672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1510631E-02 (-0.4999660E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0546403 magnetization
Broyden mixing:
rms(total) = 0.21809E-02 rms(broyden)= 0.21775E-02
rms(prec ) = 0.31853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9829
6.7320 3.1318 2.5877 1.9842 1.1455 1.1455 1.1853 0.9678 0.8901 1.0212
1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.62126340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97232516
PAW double counting = 5833.09253636 -5771.60952099
entropy T*S EENTRO = 0.01398305
eigenvalues EBANDS = -565.57874793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75611014 eV
energy without entropy = -90.77009319 energy(sigma->0) = -90.76077116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6704748E-03 (-0.1019624E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0549643 magnetization
Broyden mixing:
rms(total) = 0.12489E-02 rms(broyden)= 0.12483E-02
rms(prec ) = 0.17052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0129
7.2080 3.5048 2.5557 2.1629 1.5130 1.1354 1.1354 0.9199 1.0128 1.0128
0.9973 0.9973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.53921820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96627690
PAW double counting = 5831.31371112 -5769.83019115
entropy T*S EENTRO = 0.01401907
eigenvalues EBANDS = -565.65595597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75678061 eV
energy without entropy = -90.77079968 energy(sigma->0) = -90.76145364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2894180E-03 (-0.3908262E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0550250 magnetization
Broyden mixing:
rms(total) = 0.78367E-03 rms(broyden)= 0.78336E-03
rms(prec ) = 0.10122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0561
7.4068 4.1487 2.5301 2.5301 1.8080 1.0187 1.0187 1.1543 1.1543 1.0495
1.0495 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.48562260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96350752
PAW double counting = 5830.57757649 -5769.09357934
entropy T*S EENTRO = 0.01402386
eigenvalues EBANDS = -565.70755358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75707003 eV
energy without entropy = -90.77109389 energy(sigma->0) = -90.76174465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1184125E-03 (-0.1316375E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0549015 magnetization
Broyden mixing:
rms(total) = 0.30003E-03 rms(broyden)= 0.29982E-03
rms(prec ) = 0.41370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
7.6480 4.2307 2.6016 2.4264 1.8492 1.0192 1.0192 1.2371 1.2371 1.1392
1.1392 1.0509 0.9200 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.48230374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96382072
PAW double counting = 5831.11754889 -5769.63379593
entropy T*S EENTRO = 0.01402963
eigenvalues EBANDS = -565.71106564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75718844 eV
energy without entropy = -90.77121808 energy(sigma->0) = -90.76186499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3344311E-04 (-0.5898354E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0548076 magnetization
Broyden mixing:
rms(total) = 0.22048E-03 rms(broyden)= 0.22028E-03
rms(prec ) = 0.29697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0683
7.8260 4.7041 2.6902 2.6902 2.1709 1.8038 1.0222 1.0222 1.1397 1.1397
1.0405 1.0405 0.9242 0.9242 0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.49973231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96490690
PAW double counting = 5831.68702119 -5770.20351851
entropy T*S EENTRO = 0.01402783
eigenvalues EBANDS = -565.69450460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75722189 eV
energy without entropy = -90.77124972 energy(sigma->0) = -90.76189783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1867647E-04 (-0.2690918E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0547781 magnetization
Broyden mixing:
rms(total) = 0.21441E-03 rms(broyden)= 0.21437E-03
rms(prec ) = 0.26567E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0364
7.9367 4.8486 2.9053 2.6200 2.0356 1.8307 1.0174 1.0174 1.1487 1.1487
1.1315 1.1315 1.0090 1.0090 0.8959 0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.50334222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96509323
PAW double counting = 5831.72303142 -5770.23958107
entropy T*S EENTRO = 0.01402434
eigenvalues EBANDS = -565.69104388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75724056 eV
energy without entropy = -90.77126491 energy(sigma->0) = -90.76191534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2782038E-05 (-0.8450518E-07)
number of electron 49.9999879 magnetization
augmentation part 2.0547781 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.33942642
-Hartree energ DENC = -3107.49836314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96479673
PAW double counting = 5831.56414051 -5770.08058567
entropy T*S EENTRO = 0.01402305
eigenvalues EBANDS = -565.69583245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75724335 eV
energy without entropy = -90.77126640 energy(sigma->0) = -90.76191770
--------------------------------------------------------------------------------------------------------
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 -79.6446 2 -79.6876 3 -79.7068 4 -79.6235 5 -93.1048
6 -93.0463 7 -93.1704 8 -93.3066 9 -39.5585 10 -39.6006
11 -39.6698 12 -39.6222 13 -39.7876 14 -39.6724 15 -40.6704
16 -39.7867 17 -39.7017 18 -40.7960
E-fermi : -5.6579 XC(G=0): -2.5630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2941 2.00000
2 -23.7982 2.00000
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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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-16.752 20.555 0.053 0.028 -0.008 -0.068 -0.035 0.010
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-0.022 0.028 0.009 -10.235 0.055 -0.011 12.641 -0.073
0.006 -0.008 -0.041 0.055 -10.341 0.055 -0.073 12.783
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0.028 -0.035 -0.011 12.641 -0.073 0.015 -15.531 0.099
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total augmentation occupancy for first ion, spin component: 1
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0.146 0.138 2.271 -0.027 0.086 0.284 -0.014 0.058
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-0.010 -0.004 0.058 -0.074 0.419 0.016 -0.021 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 331.56111 1297.81236 -490.03616 -91.33655 -81.72948 -628.00410
Hartree 987.56445 1730.52766 389.39664 -63.96290 -61.18543 -417.43033
E(xc) -204.40007 -203.91094 -205.10057 -0.06407 0.02416 -0.47342
Local -1891.90551 -3587.02178 -493.95878 154.37665 142.86970 1028.72035
n-local 14.98527 13.87926 15.59244 0.45359 -0.66750 -0.06051
augment 7.30146 7.03981 8.00307 -0.02543 0.06293 0.60221
Kinetic 742.03544 735.15401 765.33817 -1.30147 0.88928 17.55852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.3247993 1.0134384 -3.2321305 -1.8601791 0.2636620 0.9127205
in kB -8.5312727 1.6237080 -5.1784463 -2.9803368 0.4224333 1.4623401
external PRESSURE = -4.0286703 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.192E+03 0.721E+02 0.500E+02 -.209E+03 -.812E+02 -.249E+01 0.174E+02 0.892E+01 -.355E-04 -.661E-03 -.153E-03
-.172E+03 -.612E+02 0.649E+02 0.182E+03 0.660E+02 -.638E+02 -.100E+02 -.497E+01 -.117E+01 0.117E-03 0.233E-03 -.504E-04
0.102E+03 0.692E+02 -.182E+03 -.103E+03 -.757E+02 0.200E+03 0.175E+01 0.631E+01 -.177E+02 -.161E-03 -.120E-03 0.398E-03
0.149E+03 -.119E+03 0.848E+02 -.167E+03 0.123E+03 -.103E+03 0.186E+02 -.412E+01 0.175E+02 -.282E-03 0.156E-03 -.256E-03
0.108E+03 0.147E+03 -.857E+01 -.109E+03 -.150E+03 0.869E+01 0.170E+01 0.300E+01 -.177E-01 0.251E-03 0.842E-04 0.290E-04
-.170E+03 0.790E+02 0.482E+02 0.174E+03 -.794E+02 -.488E+02 -.348E+01 0.164E+00 0.655E+00 -.342E-03 -.559E-04 0.462E-04
0.967E+02 -.916E+02 -.143E+03 -.967E+02 0.934E+02 0.146E+03 0.648E-01 -.177E+01 -.275E+01 0.622E-04 -.105E-03 -.120E-03
-.515E+02 -.157E+03 0.754E+02 0.562E+02 0.159E+03 -.782E+02 -.517E+01 -.167E+01 0.295E+01 -.163E-03 -.109E-03 0.586E-04
0.759E+01 0.410E+02 -.316E+02 -.752E+01 -.435E+02 0.337E+02 -.161E+00 0.244E+01 -.206E+01 -.387E-05 -.605E-04 0.352E-04
0.419E+02 0.200E+02 0.299E+02 -.441E+02 -.203E+02 -.319E+02 0.225E+01 0.340E+00 0.213E+01 -.189E-04 -.226E-04 -.128E-04
-.298E+02 0.172E+02 0.447E+02 0.311E+02 -.181E+02 -.479E+02 -.118E+01 0.698E+00 0.296E+01 0.239E-04 -.338E-04 -.708E-04
-.448E+02 0.142E+02 -.274E+02 0.471E+02 -.147E+02 0.298E+02 -.218E+01 0.488E+00 -.233E+01 0.379E-04 -.108E-04 0.466E-04
0.470E+02 -.157E+02 -.231E+02 -.500E+02 0.164E+02 0.237E+02 0.300E+01 -.552E+00 -.889E+00 -.240E-04 -.355E-05 0.552E-04
-.149E+02 -.259E+02 -.479E+02 0.169E+02 0.272E+02 0.501E+02 -.189E+01 -.140E+01 -.210E+01 0.130E-04 0.392E-04 0.727E-04
-.135E+02 -.343E+02 -.613E+01 0.174E+02 0.370E+02 0.713E+01 -.424E+01 -.226E+01 -.105E+01 -.815E-05 0.424E-04 0.100E-04
-.161E+01 -.248E+02 0.500E+02 0.109E+01 0.257E+02 -.530E+02 0.244E+00 -.966E+00 0.305E+01 0.317E-05 0.544E-04 -.637E-04
-.358E+02 -.377E+02 -.134E+02 0.374E+02 0.396E+02 0.150E+02 -.213E+01 -.182E+01 -.135E+01 -.599E-05 0.512E-04 0.234E-05
0.305E+02 -.254E+02 0.567E+01 -.347E+02 0.238E+02 -.654E+01 0.445E+01 0.215E+01 0.906E+00 -.120E-05 0.600E-05 0.116E-04
-----------------------------------------------------------------------------------------------
0.980E+00 -.134E+02 -.769E+01 0.497E-13 0.711E-13 -.453E-13 -.967E+00 0.134E+02 0.770E+01 -.537E-03 -.515E-03 0.387E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75879 2.23656 4.86414 0.145031 0.205155 -0.126084
5.69820 4.74242 4.52314 0.073828 -0.119842 -0.065424
3.05117 3.54562 6.57151 0.083490 -0.151694 -0.011814
3.28969 5.76188 5.07862 0.881182 -0.021917 -0.163661
3.32218 2.20255 5.65665 -0.124577 -0.177665 0.103756
6.08126 3.16690 4.53925 -0.156964 -0.278387 0.066180
2.85957 5.17371 6.56987 0.118366 0.013938 -0.032607
4.84100 6.12515 4.46039 -0.410777 -0.301297 0.116689
3.38560 1.06439 6.60905 -0.093499 -0.040362 -0.017923
2.23623 2.04530 4.63627 0.100835 0.045899 0.130630
6.61228 2.83358 3.20504 0.034935 -0.209765 -0.191890
7.08146 2.94184 5.60357 0.145135 -0.039384 0.123755
1.44505 5.44925 6.95426 0.037902 0.097117 -0.319877
3.76248 5.82306 7.55947 0.073081 -0.126917 0.111854
3.92146 8.16541 5.21314 -0.347044 0.432318 -0.049355
4.69810 6.57262 3.05119 -0.269822 -0.003916 0.044338
5.80401 7.04321 5.15099 -0.551463 0.101246 0.247475
3.25233 7.83173 5.06401 0.260361 0.575473 0.033958
-----------------------------------------------------------------------------------
total drift: 0.012303 -0.013614 0.011387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7572433464 eV
energy without entropy= -90.7712664008 energy(sigma->0) = -90.76191770
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.972 0.005 4.213
2 1.232 2.999 0.004 4.235
3 1.236 2.974 0.005 4.215
4 1.243 2.936 0.006 4.185
5 0.672 0.952 0.305 1.929
6 0.673 0.967 0.317 1.958
7 0.673 0.957 0.301 1.931
8 0.672 0.931 0.288 1.891
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.795
User time (sec): 157.935
System time (sec): 0.860
Elapsed time (sec): 159.112
Maximum memory used (kb): 896272.
Average memory used (kb): N/A
Minor page faults: 173044
Major page faults: 0
Voluntary context switches: 4204