iterations/neb0_image07_iter129_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:29:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.228 0.492- 5 1.64 6 1.65
2 0.576 0.466 0.409- 6 1.64 8 1.65
3 0.321 0.352 0.679- 7 1.65 5 1.65
4 0.364 0.575 0.530- 8 1.65 7 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.297 0.515 0.669- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.503 0.608 0.448- 16 1.48 17 1.50 2 1.65 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.223 0.484- 5 1.49
11 0.658 0.241 0.326- 6 1.49
12 0.704 0.310 0.561- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.361 0.577 0.788- 7 1.49
15 0.348 0.842 0.445- 18 0.76
16 0.469 0.677 0.322- 8 1.48
17 0.593 0.693 0.534- 8 1.50
18 0.315 0.794 0.494- 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)
0.469510080 0.227589970 0.491585800
0.576043930 0.465772090 0.409204660
0.320605860 0.352103930 0.679427540
0.363988360 0.574983680 0.530222290
0.329990270 0.222191950 0.578139780
0.606056820 0.308824240 0.448152620
0.297022180 0.515044410 0.668587690
0.503035570 0.607999540 0.448300980
0.330551620 0.099197670 0.660953890
0.214510960 0.222587670 0.483787230
0.658172990 0.240657550 0.326235360
0.704371080 0.310143080 0.561440990
0.150972060 0.542537890 0.662211590
0.360850140 0.577330560 0.788071030
0.347987000 0.842222970 0.445290980
0.468568620 0.676563880 0.321864250
0.592663610 0.692783630 0.533530170
0.315184900 0.793983190 0.494051070
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)
0.46951008 0.22758997 0.49158580
0.57604393 0.46577209 0.40920466
0.32060586 0.35210393 0.67942754
0.36398836 0.57498368 0.53022229
0.32999027 0.22219195 0.57813978
0.60605682 0.30882424 0.44815262
0.29702218 0.51504441 0.66858769
0.50303557 0.60799954 0.44830098
0.33055162 0.09919767 0.66095389
0.21451096 0.22258767 0.48378723
0.65817299 0.24065755 0.32623536
0.70437108 0.31014308 0.56144099
0.15097206 0.54253789 0.66221159
0.36085014 0.57733056 0.78807103
0.34798700 0.84222297 0.44529098
0.46856862 0.67656388 0.32186425
0.59266361 0.69278363 0.53353017
0.31518490 0.79398319 0.49405107
position of ions in cartesian coordinates (Angst):
4.69510080 2.27589970 4.91585800
5.76043930 4.65772090 4.09204660
3.20605860 3.52103930 6.79427540
3.63988360 5.74983680 5.30222290
3.29990270 2.22191950 5.78139780
6.06056820 3.08824240 4.48152620
2.97022180 5.15044410 6.68587690
5.03035570 6.07999540 4.48300980
3.30551620 0.99197670 6.60953890
2.14510960 2.22587670 4.83787230
6.58172990 2.40657550 3.26235360
7.04371080 3.10143080 5.61440990
1.50972060 5.42537890 6.62211590
3.60850140 5.77330560 7.88071030
3.47987000 8.42222970 4.45290980
4.68568620 6.76563880 3.21864250
5.92663610 6.92783630 5.33530170
3.15184900 7.93983190 4.94051070
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4063 (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) : 0.3753274E+03 (-0.1427335E+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 = 1097.88837685
-Hartree energ DENC = -2890.16728041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19456908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01131580
eigenvalues EBANDS = -265.30179314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.32737457 eV
energy without entropy = 375.33869037 energy(sigma->0) = 375.33114650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719593E+03 (-0.3593308E+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 = 1097.88837685
-Hartree energ DENC = -2890.16728041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19456908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00680643
eigenvalues EBANDS = -637.27923045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.36805950 eV
energy without entropy = 3.36125306 energy(sigma->0) = 3.36579069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9992695E+02 (-0.9960841E+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 = 1097.88837685
-Hartree energ DENC = -2890.16728041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19456908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01530753
eigenvalues EBANDS = -737.21468302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.55889198 eV
energy without entropy = -96.57419951 energy(sigma->0) = -96.56399449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4418127E+01 (-0.4405140E+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 = 1097.88837685
-Hartree energ DENC = -2890.16728041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19456908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01947684
eigenvalues EBANDS = -741.63697975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97701940 eV
energy without entropy = -100.99649623 energy(sigma->0) = -100.98351168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8750339E-01 (-0.8747040E-01)
number of electron 50.0000085 magnetization
augmentation part 2.6951712 magnetization
Broyden mixing:
rms(total) = 0.22557E+01 rms(broyden)= 0.22549E+01
rms(prec ) = 0.27575E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -2890.16728041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19456908
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01908571
eigenvalues EBANDS = -741.72409201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06452279 eV
energy without entropy = -101.08360850 energy(sigma->0) = -101.07088469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8556372E+01 (-0.3077698E+01)
number of electron 50.0000072 magnetization
augmentation part 2.1270144 magnetization
Broyden mixing:
rms(total) = 0.11799E+01 rms(broyden)= 0.11795E+01
rms(prec ) = 0.13112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -2991.58235726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95990120
PAW double counting = 3140.84786944 -3079.22446585
entropy T*S EENTRO = 0.02031561
eigenvalues EBANDS = -637.05294227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50815111 eV
energy without entropy = -92.52846671 energy(sigma->0) = -92.51492298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8407983E+00 (-0.1651903E+00)
number of electron 50.0000070 magnetization
augmentation part 2.0411080 magnetization
Broyden mixing:
rms(total) = 0.48009E+00 rms(broyden)= 0.48002E+00
rms(prec ) = 0.58444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1144 1.4353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3017.72695641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08946901
PAW double counting = 4827.74643557 -4766.24274009
entropy T*S EENTRO = 0.01810758
eigenvalues EBANDS = -612.07519654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66735285 eV
energy without entropy = -91.68546043 energy(sigma->0) = -91.67338871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762871E+00 (-0.5495064E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0604382 magnetization
Broyden mixing:
rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00
rms(prec ) = 0.22245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1866 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3033.33576249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37544360
PAW double counting = 5582.79132406 -5521.29501936
entropy T*S EENTRO = 0.01585118
eigenvalues EBANDS = -597.36643081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29106577 eV
energy without entropy = -91.30691695 energy(sigma->0) = -91.29634950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8272889E-01 (-0.1294853E-01)
number of electron 50.0000071 magnetization
augmentation part 2.0622437 magnetization
Broyden mixing:
rms(total) = 0.42286E-01 rms(broyden)= 0.42266E-01
rms(prec ) = 0.85723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
2.4708 1.0943 1.0943 1.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3049.15995584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37068522
PAW double counting = 5877.16603240 -5815.72295753
entropy T*S EENTRO = 0.01538558
eigenvalues EBANDS = -582.40105475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20833688 eV
energy without entropy = -91.22372246 energy(sigma->0) = -91.21346541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.9308770E-02 (-0.4638124E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0518442 magnetization
Broyden mixing:
rms(total) = 0.30542E-01 rms(broyden)= 0.30530E-01
rms(prec ) = 0.53132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6513
2.4928 2.4928 0.9531 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3059.38544291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77546224
PAW double counting = 5892.66793993 -5831.23937412
entropy T*S EENTRO = 0.01548928
eigenvalues EBANDS = -572.55663056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19902811 eV
energy without entropy = -91.21451739 energy(sigma->0) = -91.20419120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5061132E-02 (-0.1396323E-02)
number of electron 50.0000070 magnetization
augmentation part 2.0596642 magnetization
Broyden mixing:
rms(total) = 0.15860E-01 rms(broyden)= 0.15851E-01
rms(prec ) = 0.30532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
2.7868 2.1258 1.7707 0.9388 1.1433 1.1433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3060.43484917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66434295
PAW double counting = 5802.04304329 -5740.56535799
entropy T*S EENTRO = 0.01546734
eigenvalues EBANDS = -571.45026370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20408924 eV
energy without entropy = -91.21955658 energy(sigma->0) = -91.20924502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2596747E-02 (-0.2844936E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0602839 magnetization
Broyden mixing:
rms(total) = 0.13181E-01 rms(broyden)= 0.13181E-01
rms(prec ) = 0.21347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
3.5377 2.6358 1.8755 0.9810 1.0709 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3063.23158238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75861623
PAW double counting = 5822.22675447 -5760.74682385
entropy T*S EENTRO = 0.01538675
eigenvalues EBANDS = -568.75256525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20668599 eV
energy without entropy = -91.22207274 energy(sigma->0) = -91.21181491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3846064E-02 (-0.2510053E-03)
number of electron 50.0000070 magnetization
augmentation part 2.0563411 magnetization
Broyden mixing:
rms(total) = 0.52827E-02 rms(broyden)= 0.52760E-02
rms(prec ) = 0.95408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7945
4.1421 2.4120 2.3442 0.9645 1.1303 1.1303 1.1163 1.1163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.09169397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78950569
PAW double counting = 5829.51563256 -5768.03955254
entropy T*S EENTRO = 0.01537846
eigenvalues EBANDS = -566.92333030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21053205 eV
energy without entropy = -91.22591051 energy(sigma->0) = -91.21565820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2420577E-02 (-0.4336098E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0561779 magnetization
Broyden mixing:
rms(total) = 0.42073E-02 rms(broyden)= 0.42066E-02
rms(prec ) = 0.66527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
5.6512 2.6893 2.5338 1.5426 0.9209 1.1116 1.1116 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.71988807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80392042
PAW double counting = 5836.32379953 -5774.84783154
entropy T*S EENTRO = 0.01541876
eigenvalues EBANDS = -566.31189978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21295263 eV
energy without entropy = -91.22837139 energy(sigma->0) = -91.21809221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2617613E-02 (-0.2910277E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0562503 magnetization
Broyden mixing:
rms(total) = 0.31920E-02 rms(broyden)= 0.31916E-02
rms(prec ) = 0.43958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9604
6.2346 2.7882 2.3025 1.9851 1.1234 1.1234 0.9271 0.9271 1.0961 1.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.97614675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80277525
PAW double counting = 5834.41164769 -5772.93732594
entropy T*S EENTRO = 0.01544201
eigenvalues EBANDS = -566.05549055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21557024 eV
energy without entropy = -91.23101225 energy(sigma->0) = -91.22071758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7997203E-03 (-0.2114048E-04)
number of electron 50.0000070 magnetization
augmentation part 2.0575252 magnetization
Broyden mixing:
rms(total) = 0.16712E-02 rms(broyden)= 0.16693E-02
rms(prec ) = 0.24850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0503
6.7855 3.2731 2.6111 1.9784 1.1628 1.1628 1.4109 1.1532 1.1532 0.9310
0.9310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.75319349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78604272
PAW double counting = 5826.97501145 -5765.49769356
entropy T*S EENTRO = 0.01541311
eigenvalues EBANDS = -566.26547824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21636996 eV
energy without entropy = -91.23178308 energy(sigma->0) = -91.22150767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.6587073E-03 (-0.7611865E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0573118 magnetization
Broyden mixing:
rms(total) = 0.10824E-02 rms(broyden)= 0.10821E-02
rms(prec ) = 0.13852E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0762
7.2030 3.8445 2.6854 2.2281 1.8035 1.1108 1.1108 1.0934 1.0934 0.9282
0.9064 0.9064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.78323983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78758800
PAW double counting = 5829.43636738 -5767.95986947
entropy T*S EENTRO = 0.01540399
eigenvalues EBANDS = -566.23680678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21702867 eV
energy without entropy = -91.23243266 energy(sigma->0) = -91.22216333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1542628E-03 (-0.1483112E-05)
number of electron 50.0000070 magnetization
augmentation part 2.0571842 magnetization
Broyden mixing:
rms(total) = 0.60909E-03 rms(broyden)= 0.60902E-03
rms(prec ) = 0.78528E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0348
7.4217 4.0086 2.6453 2.3794 1.7804 1.0709 1.0709 1.1011 1.1011 1.0421
1.0421 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.76294799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78683155
PAW double counting = 5829.79954845 -5768.32312248
entropy T*S EENTRO = 0.01540191
eigenvalues EBANDS = -566.25642241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21718293 eV
energy without entropy = -91.23258484 energy(sigma->0) = -91.22231690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.4717805E-04 (-0.8038576E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0571089 magnetization
Broyden mixing:
rms(total) = 0.33128E-03 rms(broyden)= 0.33101E-03
rms(prec ) = 0.44012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.5864 4.0953 2.6009 2.3760 1.5954 1.1891 1.1891 1.1877 1.1877 1.1041
1.1041 0.9415 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.75603828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78651207
PAW double counting = 5829.65549827 -5768.17909277
entropy T*S EENTRO = 0.01540662
eigenvalues EBANDS = -566.26304406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21723011 eV
energy without entropy = -91.23263673 energy(sigma->0) = -91.22236565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3028882E-04 (-0.3155764E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0571230 magnetization
Broyden mixing:
rms(total) = 0.26538E-03 rms(broyden)= 0.26533E-03
rms(prec ) = 0.35215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0828
7.8398 4.6917 2.7451 2.7451 2.0381 1.6661 1.1245 1.1245 1.1227 1.1227
1.1084 1.1084 0.9386 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.75240598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78633867
PAW double counting = 5829.82713681 -5768.35073001
entropy T*S EENTRO = 0.01541415
eigenvalues EBANDS = -566.26654207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21726040 eV
energy without entropy = -91.23267454 energy(sigma->0) = -91.22239845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2717982E-04 (-0.4624403E-06)
number of electron 50.0000070 magnetization
augmentation part 2.0570612 magnetization
Broyden mixing:
rms(total) = 0.19442E-03 rms(broyden)= 0.19434E-03
rms(prec ) = 0.23810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0374
7.8992 4.8841 2.8480 2.7071 1.9711 1.7883 1.1492 1.1492 1.1327 1.1327
1.1300 1.1300 0.9380 0.9380 0.8999 0.8999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.76437003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78727842
PAW double counting = 5830.44552091 -5768.96933307
entropy T*S EENTRO = 0.01541512
eigenvalues EBANDS = -566.25532698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21728758 eV
energy without entropy = -91.23270270 energy(sigma->0) = -91.22242595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1764901E-05 (-0.9462704E-07)
number of electron 50.0000070 magnetization
augmentation part 2.0570612 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.88837685
-Hartree energ DENC = -3065.76654707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78741525
PAW double counting = 5830.41921786 -5768.94306246
entropy T*S EENTRO = 0.01540990
eigenvalues EBANDS = -566.25325086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21728934 eV
energy without entropy = -91.23269924 energy(sigma->0) = -91.22242598
--------------------------------------------------------------------------------------------------------
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 -79.6975 2 -79.6701 3 -79.7053 4 -79.7496 5 -93.1412
6 -93.1589 7 -93.1960 8 -93.1758 9 -39.6917 10 -39.6621
11 -39.6381 12 -39.6134 13 -39.7126 14 -39.7364 15 -40.3559
16 -39.7049 17 -39.6927 18 -40.4469
E-fermi : -5.7341 XC(G=0): -2.5821 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3109 2.00000
2 -23.7954 2.00000
3 -23.7541 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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-16.765 20.572 0.046 0.027 -0.003 -0.058 -0.034 0.004
-0.036 0.046 -10.248 0.013 -0.040 12.659 -0.017 0.053
-0.021 0.027 0.013 -10.251 0.061 -0.017 12.664 -0.081
0.002 -0.003 -0.040 0.061 -10.351 0.053 -0.081 12.797
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0.027 -0.034 -0.017 12.664 -0.081 0.023 -15.563 0.109
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total augmentation occupancy for first ion, spin component: 1
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0.125 0.118 2.257 -0.027 0.076 0.275 -0.018 0.054
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-0.003 -0.001 0.054 -0.083 0.418 0.015 -0.023 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 169.29059 1221.09397 -292.49824 -56.79835 -89.10591 -723.89738
Hartree 860.92276 1673.25677 531.57511 -50.27515 -58.62322 -471.75384
E(xc) -204.45354 -203.87285 -204.72027 -0.01668 -0.14501 -0.66336
Local -1608.20424 -3454.24604 -827.10962 108.93977 142.45166 1171.03159
n-local 14.54246 14.83692 14.93168 0.23193 0.49833 1.09413
augment 7.61047 6.91694 7.91375 -0.09693 0.10633 0.72095
Kinetic 749.44968 731.62702 758.79391 -3.01433 4.63384 23.24676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3087612 -2.8542141 -3.5806211 -1.0297386 -0.1839761 -0.2211467
in kB -5.3012222 -4.5729572 -5.7367899 -1.6498238 -0.2947623 -0.3543162
external PRESSURE = -5.2036564 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.183E+03 0.656E+02 0.348E+02 -.198E+03 -.744E+02 -.811E+00 0.149E+02 0.874E+01 0.649E-04 -.595E-03 -.130E-03
-.150E+03 -.486E+02 0.146E+03 0.159E+03 0.513E+02 -.161E+03 -.816E+01 -.270E+01 0.156E+02 0.298E-03 0.810E-04 -.495E-03
0.782E+02 0.636E+02 -.201E+03 -.752E+02 -.701E+02 0.223E+03 -.293E+01 0.647E+01 -.216E+02 0.517E-04 -.353E-03 0.102E-02
0.107E+03 -.132E+03 0.334E+02 -.121E+03 0.136E+03 -.443E+02 0.141E+02 -.511E+01 0.112E+02 -.281E-03 0.373E-03 -.136E-03
0.115E+03 0.144E+03 -.109E+02 -.117E+03 -.146E+03 0.108E+02 0.254E+01 0.234E+01 0.136E+00 0.221E-03 0.462E-03 0.438E-03
-.165E+03 0.833E+02 0.364E+02 0.168E+03 -.844E+02 -.366E+02 -.328E+01 0.113E+01 0.147E+00 -.295E-03 -.513E-04 -.213E-04
0.103E+03 -.930E+02 -.133E+03 -.104E+03 0.947E+02 0.136E+03 0.175E+01 -.171E+01 -.235E+01 0.161E-03 -.615E-03 0.419E-04
-.721E+02 -.157E+03 0.608E+02 0.731E+02 0.160E+03 -.619E+02 -.960E+00 -.305E+01 0.109E+01 -.167E-03 -.105E-03 0.573E-05
0.972E+01 0.423E+02 -.279E+02 -.969E+01 -.450E+02 0.297E+02 -.121E-01 0.268E+01 -.179E+01 -.934E-05 -.691E-04 0.674E-04
0.451E+02 0.160E+02 0.274E+02 -.475E+02 -.160E+02 -.294E+02 0.244E+01 0.992E-02 0.199E+01 -.580E-04 -.818E-05 -.134E-04
-.289E+02 0.259E+02 0.398E+02 0.300E+02 -.273E+02 -.423E+02 -.109E+01 0.146E+01 0.261E+01 0.258E-04 -.617E-04 -.899E-04
-.445E+02 0.916E+01 -.291E+02 0.465E+02 -.923E+01 0.313E+02 -.204E+01 -.518E-01 -.233E+01 0.704E-04 -.226E-06 0.823E-04
0.509E+02 -.160E+02 -.111E+02 -.540E+02 0.166E+02 0.110E+02 0.313E+01 -.579E+00 0.135E+00 -.854E-04 -.887E-05 0.536E-04
-.803E+01 -.255E+02 -.480E+02 0.937E+01 0.267E+02 0.505E+02 -.135E+01 -.132E+01 -.255E+01 0.293E-04 0.290E-04 0.118E-03
0.105E+01 -.280E+02 0.212E+02 0.829E+00 0.311E+02 -.241E+02 -.209E+01 -.314E+01 0.318E+01 0.211E-04 0.241E-04 0.291E-04
0.258E+01 -.301E+02 0.456E+02 -.333E+01 0.316E+02 -.484E+02 0.765E+00 -.151E+01 0.278E+01 -.813E-05 0.718E-04 -.982E-04
-.354E+02 -.357E+02 -.189E+02 0.372E+02 0.373E+02 0.206E+02 -.185E+01 -.178E+01 -.176E+01 0.260E-04 0.830E-04 0.462E-04
0.238E+02 -.135E+02 -.779E+01 -.259E+02 0.107E+02 0.107E+02 0.219E+01 0.315E+01 -.316E+01 0.235E-04 0.231E-04 0.359E-04
-----------------------------------------------------------------------------------------------
-.238E+01 -.112E+02 -.121E+02 0.355E-13 0.302E-13 0.115E-12 0.238E+01 0.112E+02 0.121E+02 0.891E-04 -.721E-03 0.959E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69510 2.27590 4.91586 0.113940 0.099487 -0.025073
5.76044 4.65772 4.09205 0.007834 0.051640 0.033216
3.20606 3.52104 6.79428 -0.016813 0.054395 -0.053563
3.63988 5.74984 5.30222 -0.082820 -0.190149 0.258330
3.29990 2.22192 5.78140 0.050430 0.003090 0.012708
6.06057 3.08824 4.48153 0.041540 -0.013810 -0.025860
2.97022 5.15044 6.68588 -0.002706 -0.029074 -0.033940
5.03036 6.08000 4.48301 0.096648 -0.187856 0.010053
3.30552 0.99198 6.60954 0.018144 -0.005458 0.052603
2.14511 2.22588 4.83787 0.041596 0.033522 -0.012791
6.58173 2.40658 3.26235 0.020135 0.068507 0.117317
7.04371 3.10143 5.61441 -0.125264 -0.118779 -0.106290
1.50972 5.42538 6.62212 0.022545 0.034234 -0.010590
3.60850 5.77331 7.88071 -0.011792 -0.025839 -0.056549
3.47987 8.42223 4.45291 -0.202859 0.014930 0.205624
4.68569 6.76564 3.21864 0.012804 -0.026756 -0.068075
5.92664 6.92784 5.33530 -0.056013 -0.157872 -0.073699
3.15185 7.93983 4.94051 0.072652 0.395787 -0.223422
-----------------------------------------------------------------------------------
total drift: -0.001425 -0.008739 0.003104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2172893429 eV
energy without entropy= -91.2326992400 energy(sigma->0) = -91.22242598
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.214
2 1.235 2.974 0.005 4.214
3 1.239 2.964 0.005 4.208
4 1.236 2.973 0.005 4.214
5 0.673 0.956 0.303 1.931
6 0.670 0.947 0.303 1.920
7 0.673 0.953 0.300 1.926
8 0.673 0.951 0.303 1.927
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.046
User time (sec): 157.210
System time (sec): 0.836
Elapsed time (sec): 158.174
Maximum memory used (kb): 891380.
Average memory used (kb): N/A
Minor page faults: 175220
Major page faults: 0
Voluntary context switches: 2526