./iterations/neb0_image09_iter46_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:37:08
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 0.472 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.355 0.675- 7 1.64 5 1.65
4 0.367 0.586 0.539- 7 1.64 8 1.66
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.325- 6 1.48
12 0.702 0.308 0.556- 6 1.49
13 0.149 0.538 0.657- 7 1.49
14 0.350 0.577 0.794- 7 1.49
15 0.324 0.878 0.412- 18 0.77
16 0.479 0.676 0.328- 8 1.48
17 0.610 0.665 0.536- 8 1.49
18 0.307 0.852 0.483- 15 0.77
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)
0.471960890 0.211965050 0.494272250
0.559851070 0.451286080 0.402038960
0.329643610 0.355399690 0.674641190
0.367147660 0.585826710 0.538732030
0.336184680 0.216034860 0.586108420
0.602729870 0.298907000 0.445042630
0.296466890 0.516355990 0.668975530
0.507320830 0.599226960 0.450958200
0.341070640 0.103524300 0.682642080
0.217655020 0.208731320 0.496139090
0.658430180 0.231246050 0.325350710
0.702453230 0.308081700 0.555530630
0.149413020 0.537956130 0.656903180
0.349931830 0.576500340 0.794438910
0.323714300 0.878028410 0.412270950
0.478644800 0.676494460 0.327876690
0.610173320 0.664585270 0.536382900
0.307294300 0.852367630 0.482753630
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)
0.47196089 0.21196505 0.49427225
0.55985107 0.45128608 0.40203896
0.32964361 0.35539969 0.67464119
0.36714766 0.58582671 0.53873203
0.33618468 0.21603486 0.58610842
0.60272987 0.29890700 0.44504263
0.29646689 0.51635599 0.66897553
0.50732083 0.59922696 0.45095820
0.34107064 0.10352430 0.68264208
0.21765502 0.20873132 0.49613909
0.65843018 0.23124605 0.32535071
0.70245323 0.30808170 0.55553063
0.14941302 0.53795613 0.65690318
0.34993183 0.57650034 0.79443891
0.32371430 0.87802841 0.41227095
0.47864480 0.67649446 0.32787669
0.61017332 0.66458527 0.53638290
0.30729430 0.85236763 0.48275363
position of ions in cartesian coordinates (Angst):
4.71960890 2.11965050 4.94272250
5.59851070 4.51286080 4.02038960
3.29643610 3.55399690 6.74641190
3.67147660 5.85826710 5.38732030
3.36184680 2.16034860 5.86108420
6.02729870 2.98907000 4.45042630
2.96466890 5.16355990 6.68975530
5.07320830 5.99226960 4.50958200
3.41070640 1.03524300 6.82642080
2.17655020 2.08731320 4.96139090
6.58430180 2.31246050 3.25350710
7.02453230 3.08081700 5.55530630
1.49413020 5.37956130 6.56903180
3.49931830 5.76500340 7.94438910
3.23714300 8.78028410 4.12270950
4.78644800 6.76494460 3.27876690
6.10173320 6.64585270 5.36382900
3.07294300 8.52367630 4.82753630
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742886E+03 (-0.1427735E+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 = 1076.08108321
-Hartree energ DENC = -2868.19322335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05732194
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541341
eigenvalues EBANDS = -266.39680902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.28860419 eV
energy without entropy = 374.27319078 energy(sigma->0) = 374.28346639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3717556E+03 (-0.3593623E+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 = 1076.08108321
-Hartree energ DENC = -2868.19322335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05732194
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00496223
eigenvalues EBANDS = -638.14192533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53303669 eV
energy without entropy = 2.52807446 energy(sigma->0) = 2.53138262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9916035E+02 (-0.9882540E+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 = 1076.08108321
-Hartree energ DENC = -2868.19322335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05732194
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458156
eigenvalues EBANDS = -737.31189391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62731256 eV
energy without entropy = -96.64189412 energy(sigma->0) = -96.63217308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4543839E+01 (-0.4534576E+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 = 1076.08108321
-Hartree energ DENC = -2868.19322335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05732194
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01900880
eigenvalues EBANDS = -741.86016022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17115163 eV
energy without entropy = -101.19016042 energy(sigma->0) = -101.17748789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9026337E-01 (-0.9022411E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6958985 magnetization
Broyden mixing:
rms(total) = 0.22625E+01 rms(broyden)= 0.22616E+01
rms(prec ) = 0.27652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -2868.19322335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05732194
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01868517
eigenvalues EBANDS = -741.95009996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26141500 eV
energy without entropy = -101.28010016 energy(sigma->0) = -101.26764339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8618685E+01 (-0.3083297E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1274614 magnetization
Broyden mixing:
rms(total) = 0.11871E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.13189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1873
1.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -2969.93457966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87003524
PAW double counting = 3150.39274939 -3088.77746716
entropy T*S EENTRO = 0.01751417
eigenvalues EBANDS = -636.92721650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64273010 eV
energy without entropy = -92.66024427 energy(sigma->0) = -92.64856816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8552401E+00 (-0.1704893E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0413465 magnetization
Broyden mixing:
rms(total) = 0.47938E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1158 1.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -2996.17366647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03081697
PAW double counting = 4856.73510081 -4795.24115322
entropy T*S EENTRO = 0.01572004
eigenvalues EBANDS = -611.87054259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78749005 eV
energy without entropy = -91.80321009 energy(sigma->0) = -91.79273006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3749071E+00 (-0.5476918E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0611074 magnetization
Broyden mixing:
rms(total) = 0.16277E+00 rms(broyden)= 0.16276E+00
rms(prec ) = 0.22225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4718
2.1934 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3011.74593449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.32470602
PAW double counting = 5623.02032566 -5561.53498850
entropy T*S EENTRO = 0.01461198
eigenvalues EBANDS = -597.20753798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41258290 eV
energy without entropy = -91.42719488 energy(sigma->0) = -91.41745356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8267327E-01 (-0.1287074E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0627498 magnetization
Broyden mixing:
rms(total) = 0.42188E-01 rms(broyden)= 0.42167E-01
rms(prec ) = 0.85692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.4478 1.0947 1.0947 1.6790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3027.61542016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32957940
PAW double counting = 5922.12834603 -5860.69716375
entropy T*S EENTRO = 0.01462103
eigenvalues EBANDS = -582.20610660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32990964 eV
energy without entropy = -91.34453067 energy(sigma->0) = -91.33478331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9013793E-02 (-0.4427305E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0524599 magnetization
Broyden mixing:
rms(total) = 0.29994E-01 rms(broyden)= 0.29983E-01
rms(prec ) = 0.53192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
2.5160 2.5160 0.9588 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3037.53084364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71830291
PAW double counting = 5936.93630525 -5875.51900309
entropy T*S EENTRO = 0.01493521
eigenvalues EBANDS = -572.65682689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32089584 eV
energy without entropy = -91.33583105 energy(sigma->0) = -91.32587425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4887440E-02 (-0.1365961E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0602322 magnetization
Broyden mixing:
rms(total) = 0.16058E-01 rms(broyden)= 0.16050E-01
rms(prec ) = 0.30676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
2.7957 1.9797 1.9797 0.9483 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3038.83866814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61665204
PAW double counting = 5848.66274459 -5787.19638342
entropy T*S EENTRO = 0.01488535
eigenvalues EBANDS = -571.30124810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32578328 eV
energy without entropy = -91.34066863 energy(sigma->0) = -91.33074507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2765667E-02 (-0.2839318E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0598136 magnetization
Broyden mixing:
rms(total) = 0.10723E-01 rms(broyden)= 0.10722E-01
rms(prec ) = 0.19063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7940
3.6807 2.5405 2.0658 1.1477 1.1477 0.9662 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3041.83356671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72379967
PAW double counting = 5873.02051693 -5811.55391694
entropy T*S EENTRO = 0.01483738
eigenvalues EBANDS = -568.41645369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32854895 eV
energy without entropy = -91.34338633 energy(sigma->0) = -91.33349474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3780543E-02 (-0.1722800E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0571494 magnetization
Broyden mixing:
rms(total) = 0.46984E-02 rms(broyden)= 0.46944E-02
rms(prec ) = 0.90541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8052
3.9673 2.3656 2.3656 0.9546 1.2949 1.1812 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3043.53827032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74451776
PAW double counting = 5873.86184161 -5812.39596475
entropy T*S EENTRO = 0.01485676
eigenvalues EBANDS = -566.73554495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33232949 eV
energy without entropy = -91.34718625 energy(sigma->0) = -91.33728175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3476145E-02 (-0.7202633E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0575297 magnetization
Broyden mixing:
rms(total) = 0.31472E-02 rms(broyden)= 0.31450E-02
rms(prec ) = 0.54572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
5.4382 2.6139 2.4037 1.5765 0.9064 1.0452 1.0452 1.0753 1.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.00965326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74445817
PAW double counting = 5877.70566777 -5816.23981382
entropy T*S EENTRO = 0.01489315
eigenvalues EBANDS = -566.26759205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33580564 eV
energy without entropy = -91.35069879 energy(sigma->0) = -91.34077002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1205935E-02 (-0.1548678E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0569333 magnetization
Broyden mixing:
rms(total) = 0.31046E-02 rms(broyden)= 0.31040E-02
rms(prec ) = 0.45478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8873
5.8390 2.7002 2.2575 1.7947 1.1158 1.1158 0.9241 0.9241 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.24719486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74955890
PAW double counting = 5879.84274359 -5818.37893908
entropy T*S EENTRO = 0.01487549
eigenvalues EBANDS = -566.03429003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33701157 eV
energy without entropy = -91.35188707 energy(sigma->0) = -91.34197007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1103170E-02 (-0.2405993E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0574290 magnetization
Broyden mixing:
rms(total) = 0.15632E-02 rms(broyden)= 0.15612E-02
rms(prec ) = 0.25368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9879
6.8096 3.1502 2.5209 1.9483 1.1581 1.1581 1.2346 0.9573 0.9573 0.9865
0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.15260516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73980015
PAW double counting = 5875.04556350 -5813.58002136
entropy T*S EENTRO = 0.01484125
eigenvalues EBANDS = -566.12192753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33811474 eV
energy without entropy = -91.35295600 energy(sigma->0) = -91.34306183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6022367E-03 (-0.6263330E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0576583 magnetization
Broyden mixing:
rms(total) = 0.14184E-02 rms(broyden)= 0.14182E-02
rms(prec ) = 0.18835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
6.9382 3.2129 2.4753 2.1763 1.2860 1.1146 1.1146 0.9327 1.0298 1.0298
1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.12605529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73711744
PAW double counting = 5874.83767646 -5813.37197801
entropy T*S EENTRO = 0.01484554
eigenvalues EBANDS = -566.14655753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33871698 eV
energy without entropy = -91.35356252 energy(sigma->0) = -91.34366549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2197821E-03 (-0.5277492E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0578572 magnetization
Broyden mixing:
rms(total) = 0.12193E-02 rms(broyden)= 0.12185E-02
rms(prec ) = 0.15566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0026
7.1946 3.9012 2.4687 2.4687 1.7765 1.1313 1.1313 1.0570 1.0570 0.9232
0.9232 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.07374441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73403255
PAW double counting = 5874.10989070 -5812.64370249
entropy T*S EENTRO = 0.01485654
eigenvalues EBANDS = -566.19650406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33893676 eV
energy without entropy = -91.35379330 energy(sigma->0) = -91.34388894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.1372007E-03 (-0.1932189E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0575921 magnetization
Broyden mixing:
rms(total) = 0.42986E-03 rms(broyden)= 0.42958E-03
rms(prec ) = 0.56881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.5836 4.2529 2.6589 2.4687 1.8711 0.9715 0.9715 1.1476 1.1476 0.9436
0.9820 0.9820 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.09276761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73580973
PAW double counting = 5875.17579822 -5813.71016703
entropy T*S EENTRO = 0.01485437
eigenvalues EBANDS = -566.17883606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33907396 eV
energy without entropy = -91.35392834 energy(sigma->0) = -91.34402542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3694522E-04 (-0.7651110E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0574625 magnetization
Broyden mixing:
rms(total) = 0.21511E-03 rms(broyden)= 0.21479E-03
rms(prec ) = 0.30278E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0232
7.7523 4.5464 2.5576 2.5576 2.0080 1.6817 0.9987 0.9987 1.1424 1.1424
1.0738 1.0738 0.9299 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.09945396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73646816
PAW double counting = 5875.55221218 -5814.08670101
entropy T*S EENTRO = 0.01485391
eigenvalues EBANDS = -566.17272460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33911091 eV
energy without entropy = -91.35396482 energy(sigma->0) = -91.34406221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.2745156E-04 (-0.3527148E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0574406 magnetization
Broyden mixing:
rms(total) = 0.11426E-03 rms(broyden)= 0.11414E-03
rms(prec ) = 0.15504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.9569 4.9069 2.9073 2.7079 2.3109 1.8589 0.9973 0.9973 1.1235 1.1235
1.0608 1.0608 0.9966 0.9966 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.09837562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73653091
PAW double counting = 5875.48671258 -5814.02121938
entropy T*S EENTRO = 0.01485198
eigenvalues EBANDS = -566.17387323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33913836 eV
energy without entropy = -91.35399034 energy(sigma->0) = -91.34408902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6000862E-05 (-0.1382980E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0574406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.08108321
-Hartree energ DENC = -3044.09597250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73634666
PAW double counting = 5875.34362268 -5813.87806193
entropy T*S EENTRO = 0.01485177
eigenvalues EBANDS = -566.17616545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33914436 eV
energy without entropy = -91.35399614 energy(sigma->0) = -91.34409495
--------------------------------------------------------------------------------------------------------
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 -79.7054 2 -79.7365 3 -79.6941 4 -79.7137 5 -93.1437
6 -93.1403 7 -93.1150 8 -93.1949 9 -39.6893 10 -39.6834
11 -39.6884 12 -39.6433 13 -39.6396 14 -39.6294 15 -40.2900
16 -39.7308 17 -39.7368 18 -40.3001
E-fermi : -5.7306 XC(G=0): -2.5977 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3134 2.00000
2 -23.7942 2.00000
3 -23.7812 2.00000
4 -23.2382 2.00000
5 -14.2658 2.00000
6 -13.0484 2.00000
7 -13.0176 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
13.682 -16.765 -0.043 -0.021 0.003 0.054 0.027 -0.004
-16.765 20.571 0.055 0.027 -0.004 -0.069 -0.034 0.005
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 75.10370 1260.68016 -259.70490 -79.47566 -61.52970 -723.92402
Hartree 785.73459 1707.10101 551.25628 -58.69198 -40.64608 -469.37854
E(xc) -204.53100 -203.94083 -204.62013 -0.05597 -0.08632 -0.63231
Local -1441.61041 -3527.75305 -876.90807 137.05024 98.57433 1169.01651
n-local 15.22234 14.54633 15.21314 0.06485 0.15893 0.68277
augment 7.60890 6.94797 7.87158 0.04161 0.05912 0.77933
Kinetic 751.58389 732.25490 755.88214 0.84392 3.12491 23.56231
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3549255 -2.6304532 -3.4769025 -0.2229840 -0.3448101 0.1060580
in kB -5.3751856 -4.2144525 -5.5706143 -0.3572599 -0.5524469 0.1699238
external PRESSURE = -5.0534175 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.189E+03 0.594E+02 0.370E+02 -.207E+03 -.680E+02 -.118E+01 0.176E+02 0.861E+01 0.151E-03 -.228E-03 0.900E-04
-.117E+03 -.410E+02 0.166E+03 0.119E+03 0.421E+02 -.185E+03 -.180E+01 -.986E+00 0.185E+02 0.178E-03 0.232E-03 -.342E-03
0.700E+02 0.537E+02 -.189E+03 -.647E+02 -.585E+02 0.208E+03 -.528E+01 0.467E+01 -.184E+02 -.112E-03 -.345E-04 0.592E-03
0.952E+02 -.158E+03 0.232E+02 -.108E+03 0.169E+03 -.326E+02 0.130E+02 -.110E+02 0.905E+01 0.393E-04 0.283E-03 0.964E-04
0.114E+03 0.139E+03 -.267E+02 -.117E+03 -.142E+03 0.268E+02 0.229E+01 0.246E+01 0.384E-01 -.189E-03 0.233E-03 0.407E-03
-.168E+03 0.774E+02 0.404E+02 0.171E+03 -.783E+02 -.404E+02 -.345E+01 0.775E+00 0.629E-02 0.127E-03 0.222E-03 -.106E-03
0.112E+03 -.875E+02 -.131E+03 -.114E+03 0.891E+02 0.133E+03 0.152E+01 -.169E+01 -.189E+01 0.747E-04 -.326E-03 0.168E-03
-.796E+02 -.151E+03 0.569E+02 0.817E+02 0.154E+03 -.577E+02 -.236E+01 -.309E+01 0.966E+00 0.532E-04 -.543E-04 -.835E-04
0.803E+01 0.400E+02 -.332E+02 -.793E+01 -.425E+02 0.353E+02 -.115E+00 0.243E+01 -.210E+01 -.285E-04 -.130E-04 0.209E-04
0.460E+02 0.168E+02 0.245E+02 -.485E+02 -.170E+02 -.265E+02 0.251E+01 0.163E+00 0.191E+01 -.128E-04 -.573E-05 0.369E-04
-.300E+02 0.254E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.121E+01 0.147E+01 0.261E+01 0.143E-04 -.415E-05 -.247E-04
-.460E+02 0.681E+01 -.280E+02 0.481E+02 -.667E+01 0.304E+02 -.211E+01 -.199E+00 -.232E+01 0.197E-04 0.152E-04 0.137E-04
0.513E+02 -.141E+02 -.897E+01 -.544E+02 0.146E+02 0.869E+01 0.312E+01 -.463E+00 0.253E+00 0.132E-04 -.156E-04 0.503E-04
-.473E+01 -.247E+02 -.485E+02 0.586E+01 0.259E+02 0.511E+02 -.113E+01 -.127E+01 -.267E+01 -.786E-05 -.442E-05 0.113E-04
0.544E+01 -.123E+02 0.287E+02 -.455E+01 0.137E+02 -.326E+02 -.102E+01 -.160E+01 0.443E+01 0.268E-04 -.109E-04 0.636E-04
0.276E+00 -.318E+02 0.432E+02 -.933E+00 0.335E+02 -.459E+02 0.627E+00 -.168E+01 0.271E+01 0.234E-04 0.115E-04 0.237E-05
-.397E+02 -.320E+02 -.194E+02 0.419E+02 0.334E+02 0.213E+02 -.218E+01 -.140E+01 -.182E+01 -.365E-04 -.608E-06 -.176E-04
0.159E+02 -.446E+01 -.127E+02 -.169E+02 0.303E+01 0.166E+02 0.105E+01 0.164E+01 -.442E+01 0.482E-04 0.259E-04 -.246E-04
-----------------------------------------------------------------------------------------------
-.231E+01 -.784E+01 -.155E+02 0.000E+00 -.133E-13 -.355E-14 0.229E+01 0.781E+01 0.155E+02 0.381E-03 0.325E-03 0.955E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71961 2.11965 4.94272 0.133412 0.056110 -0.060872
5.59851 4.51286 4.02039 -0.045768 0.126663 0.008303
3.29644 3.55400 6.74641 -0.009233 -0.134509 -0.076482
3.67148 5.85827 5.38732 0.408333 0.104751 -0.369884
3.36185 2.16035 5.86108 -0.076012 0.136851 0.168985
6.02730 2.98907 4.45043 0.027354 -0.108541 0.016576
2.96467 5.16356 6.68976 -0.153870 -0.029263 0.219927
5.07321 5.99227 4.50958 -0.316743 -0.113229 0.111761
3.41071 1.03524 6.82642 -0.013850 -0.039015 -0.002076
2.17655 2.08731 4.96139 0.011275 -0.016344 0.001816
6.58430 2.31246 3.25351 -0.001510 0.000181 -0.003227
7.02453 3.08082 5.55531 -0.019075 -0.053729 0.022028
1.49413 5.37956 6.56903 0.062020 -0.020787 -0.021450
3.49932 5.76500 7.94439 0.003741 -0.024064 -0.042577
3.23714 8.78028 4.12271 -0.126631 -0.123504 0.499468
4.78645 6.76494 3.27877 -0.028804 0.034789 0.018973
6.10173 6.64585 5.36383 0.049258 -0.007966 0.010764
3.07294 8.52368 4.82754 0.096104 0.211608 -0.502034
-----------------------------------------------------------------------------------
total drift: -0.014141 -0.024768 -0.014193
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3391443611 eV
energy without entropy= -91.3539961360 energy(sigma->0) = -91.34409495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.215
2 1.236 2.975 0.005 4.216
3 1.237 2.969 0.005 4.211
4 1.236 2.970 0.005 4.212
5 0.673 0.955 0.304 1.932
6 0.672 0.957 0.307 1.935
7 0.673 0.959 0.309 1.940
8 0.672 0.950 0.299 1.921
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.948
User time (sec): 156.148
System time (sec): 0.800
Elapsed time (sec): 157.090
Maximum memory used (kb): 892604.
Average memory used (kb): N/A
Minor page faults: 165328
Major page faults: 0
Voluntary context switches: 2600