iterations/neb0_image09_iter222_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 06:51:29
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 0.215 0.494- 6 1.64 5 1.65
2 0.570 0.452 0.403- 8 1.64 6 1.65
3 0.323 0.349 0.676- 5 1.64 7 1.65
4 0.376 0.579 0.543- 8 1.64 7 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.606 0.296 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.097 0.671- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.706 0.298 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.358 0.568 0.799- 7 1.49
15 0.317 0.914 0.432- 18 0.76
16 0.474 0.673 0.331- 8 1.48
17 0.615 0.667 0.535- 8 1.49
18 0.281 0.858 0.469- 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)
0.472322030 0.215167300 0.493760420
0.570299430 0.451711350 0.403496160
0.322518180 0.349093350 0.676203560
0.375818280 0.579014610 0.543226890
0.333131410 0.214908130 0.581682370
0.606241930 0.296451140 0.445124910
0.300211960 0.512384290 0.673025340
0.511462570 0.596881280 0.452829270
0.334318570 0.096605280 0.671241750
0.218774920 0.211488710 0.486303500
0.659152090 0.228653290 0.324172040
0.705676530 0.298236250 0.556380130
0.155302800 0.542959620 0.659360420
0.357897400 0.567753570 0.798576330
0.316532650 0.913500660 0.431505520
0.474291380 0.673367270 0.331093760
0.614940390 0.666663370 0.534516390
0.281193590 0.857678490 0.468558850
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)
0.47232203 0.21516730 0.49376042
0.57029943 0.45171135 0.40349616
0.32251818 0.34909335 0.67620356
0.37581828 0.57901461 0.54322689
0.33313141 0.21490813 0.58168237
0.60624193 0.29645114 0.44512491
0.30021196 0.51238429 0.67302534
0.51146257 0.59688128 0.45282927
0.33431857 0.09660528 0.67124175
0.21877492 0.21148871 0.48630350
0.65915209 0.22865329 0.32417204
0.70567653 0.29823625 0.55638013
0.15530280 0.54295962 0.65936042
0.35789740 0.56775357 0.79857633
0.31653265 0.91350066 0.43150552
0.47429138 0.67336727 0.33109376
0.61494039 0.66666337 0.53451639
0.28119359 0.85767849 0.46855885
position of ions in cartesian coordinates (Angst):
4.72322030 2.15167300 4.93760420
5.70299430 4.51711350 4.03496160
3.22518180 3.49093350 6.76203560
3.75818280 5.79014610 5.43226890
3.33131410 2.14908130 5.81682370
6.06241930 2.96451140 4.45124910
3.00211960 5.12384290 6.73025340
5.11462570 5.96881280 4.52829270
3.34318570 0.96605280 6.71241750
2.18774920 2.11488710 4.86303500
6.59152090 2.28653290 3.24172040
7.05676530 2.98236250 5.56380130
1.55302800 5.42959620 6.59360420
3.57897400 5.67753570 7.98576330
3.16532650 9.13500660 4.31505520
4.74291380 6.73367270 3.31093760
6.14940390 6.66663370 5.34516390
2.81193590 8.57678490 4.68558850
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3739465E+03 (-0.1427982E+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 = 1065.33729252
-Hartree energ DENC = -2857.02796744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03861154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02032838
eigenvalues EBANDS = -267.14658419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.94649881 eV
energy without entropy = 373.92617043 energy(sigma->0) = 373.93972268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706542E+03 (-0.3580564E+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 = 1065.33729252
-Hartree energ DENC = -2857.02796744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03861154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148142
eigenvalues EBANDS = -637.78196297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29227306 eV
energy without entropy = 3.29079164 energy(sigma->0) = 3.29177926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000063E+03 (-0.9967726E+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 = 1065.33729252
-Hartree energ DENC = -2857.02796744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03861154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430362
eigenvalues EBANDS = -737.80105501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71399677 eV
energy without entropy = -96.72830040 energy(sigma->0) = -96.71876465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4532978E+01 (-0.4522299E+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 = 1065.33729252
-Hartree energ DENC = -2857.02796744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03861154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762482
eigenvalues EBANDS = -742.33735412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24697469 eV
energy without entropy = -101.26459951 energy(sigma->0) = -101.25284963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8909345E-01 (-0.8905241E-01)
number of electron 49.9999929 magnetization
augmentation part 2.7010063 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27715E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -2857.02796744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03861154
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01728409
eigenvalues EBANDS = -742.42610684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33606814 eV
energy without entropy = -101.35335223 energy(sigma->0) = -101.34182950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8664098E+01 (-0.3099020E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1314744 magnetization
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.11886E+01
rms(prec ) = 0.13210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
1.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -2958.98945140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87802532
PAW double counting = 3154.85500566 -3093.24719552
entropy T*S EENTRO = 0.01728100
eigenvalues EBANDS = -637.15807898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67197021 eV
energy without entropy = -92.68925120 energy(sigma->0) = -92.67773054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635862E+00 (-0.1717029E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0459908 magnetization
Broyden mixing:
rms(total) = 0.47934E+00 rms(broyden)= 0.47927E+00
rms(prec ) = 0.58287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1143 1.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -2985.23638174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05268391
PAW double counting = 4865.96199669 -4804.47715402
entropy T*S EENTRO = 0.01513442
eigenvalues EBANDS = -612.09710695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80838398 eV
energy without entropy = -91.82351840 energy(sigma->0) = -91.81342879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3748920E+00 (-0.5444784E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0648623 magnetization
Broyden mixing:
rms(total) = 0.16233E+00 rms(broyden)= 0.16232E+00
rms(prec ) = 0.22108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1942 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3000.79452114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35639190
PAW double counting = 5635.80664816 -5574.33382555
entropy T*S EENTRO = 0.01384648
eigenvalues EBANDS = -597.45447549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43349194 eV
energy without entropy = -91.44733841 energy(sigma->0) = -91.43810743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073510E-01 (-0.1317747E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0670467 magnetization
Broyden mixing:
rms(total) = 0.42152E-01 rms(broyden)= 0.42131E-01
rms(prec ) = 0.84784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
2.4289 1.0967 1.0967 1.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3016.48443827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35974194
PAW double counting = 5936.32671584 -5874.90700162
entropy T*S EENTRO = 0.01379623
eigenvalues EBANDS = -582.63401466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35275684 eV
energy without entropy = -91.36655307 energy(sigma->0) = -91.35735558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8110866E-02 (-0.4359474E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0564710 magnetization
Broyden mixing:
rms(total) = 0.29887E-01 rms(broyden)= 0.29875E-01
rms(prec ) = 0.52799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
2.4736 2.4736 0.9439 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3026.18777318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74236780
PAW double counting = 5949.69355203 -5888.28901401
entropy T*S EENTRO = 0.01411534
eigenvalues EBANDS = -573.29033767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34464598 eV
energy without entropy = -91.35876131 energy(sigma->0) = -91.34935109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4317442E-02 (-0.1152989E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0631873 magnetization
Broyden mixing:
rms(total) = 0.13090E-01 rms(broyden)= 0.13082E-01
rms(prec ) = 0.29055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6581
2.7963 1.9424 1.9424 0.9487 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3027.50687704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65934066
PAW double counting = 5873.05344330 -5811.60415561
entropy T*S EENTRO = 0.01407850
eigenvalues EBANDS = -571.93723695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34896342 eV
energy without entropy = -91.36304192 energy(sigma->0) = -91.35365625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3300860E-02 (-0.2855940E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0638462 magnetization
Broyden mixing:
rms(total) = 0.10763E-01 rms(broyden)= 0.10762E-01
rms(prec ) = 0.18922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7520
3.4739 2.5272 2.0137 1.1430 1.1430 0.9818 0.9818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3030.48647827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75552698
PAW double counting = 5888.07478291 -5826.62126791
entropy T*S EENTRO = 0.01403278
eigenvalues EBANDS = -569.06130447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35226428 eV
energy without entropy = -91.36629705 energy(sigma->0) = -91.35694187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.3406900E-02 (-0.1129947E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0620204 magnetization
Broyden mixing:
rms(total) = 0.43499E-02 rms(broyden)= 0.43479E-02
rms(prec ) = 0.89784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8298
4.2539 2.5300 2.1620 1.3305 0.9439 1.0824 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3031.96993631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76603485
PAW double counting = 5886.44803833 -5824.99452696
entropy T*S EENTRO = 0.01407839
eigenvalues EBANDS = -567.59180319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35567118 eV
energy without entropy = -91.36974957 energy(sigma->0) = -91.36036397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3214999E-02 (-0.7616865E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0609236 magnetization
Broyden mixing:
rms(total) = 0.39437E-02 rms(broyden)= 0.39408E-02
rms(prec ) = 0.61902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8770
5.3193 2.6543 2.2541 1.4041 0.9239 1.1125 1.1125 1.0560 1.0560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.68857044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77669248
PAW double counting = 5893.44809315 -5831.99692532
entropy T*S EENTRO = 0.01413036
eigenvalues EBANDS = -566.88475011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35888618 eV
energy without entropy = -91.37301653 energy(sigma->0) = -91.36359629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1303270E-02 (-0.1370215E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0607651 magnetization
Broyden mixing:
rms(total) = 0.32514E-02 rms(broyden)= 0.32511E-02
rms(prec ) = 0.47447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
6.2884 2.8670 2.3687 1.9342 1.1613 1.1613 0.9403 0.9403 1.0920 1.0920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.81746461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77803634
PAW double counting = 5894.08665707 -5832.63591694
entropy T*S EENTRO = 0.01410362
eigenvalues EBANDS = -566.75804864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36018945 eV
energy without entropy = -91.37429307 energy(sigma->0) = -91.36489065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1513956E-02 (-0.3251201E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0619212 magnetization
Broyden mixing:
rms(total) = 0.16720E-02 rms(broyden)= 0.16696E-02
rms(prec ) = 0.24466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
6.8840 3.2417 2.5711 2.0151 1.3468 1.1506 1.1506 0.9401 0.9401 1.0469
1.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.71283037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76542655
PAW double counting = 5888.83761211 -5827.38449258
entropy T*S EENTRO = 0.01408453
eigenvalues EBANDS = -566.85394737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36170340 eV
energy without entropy = -91.37578793 energy(sigma->0) = -91.36639825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4587078E-03 (-0.6562398E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0619678 magnetization
Broyden mixing:
rms(total) = 0.12334E-02 rms(broyden)= 0.12330E-02
rms(prec ) = 0.15928E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0640
7.0207 3.7308 2.7268 2.3488 1.7518 1.0662 1.0662 1.0985 1.0985 0.9189
0.9707 0.9707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.71650496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76512129
PAW double counting = 5888.91225603 -5827.45947341
entropy T*S EENTRO = 0.01410329
eigenvalues EBANDS = -566.85010806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36216211 eV
energy without entropy = -91.37626540 energy(sigma->0) = -91.36686321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2408503E-03 (-0.4257675E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0617657 magnetization
Broyden mixing:
rms(total) = 0.90316E-03 rms(broyden)= 0.90280E-03
rms(prec ) = 0.11032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0652
7.3556 4.2630 2.7066 2.4260 1.7997 0.9709 0.9709 1.1717 1.1717 1.0993
1.0993 0.9249 0.8884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.69666272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76442376
PAW double counting = 5888.94483558 -5827.49231451
entropy T*S EENTRO = 0.01410634
eigenvalues EBANDS = -566.86923513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36240296 eV
energy without entropy = -91.37650930 energy(sigma->0) = -91.36710507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3761657E-04 (-0.6743086E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616031 magnetization
Broyden mixing:
rms(total) = 0.43457E-03 rms(broyden)= 0.43440E-03
rms(prec ) = 0.57592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0454
7.5605 4.3598 2.7371 2.3965 1.8575 1.0606 1.0606 1.2179 1.2179 1.1378
1.1378 0.9636 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.70671756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76525587
PAW double counting = 5889.88236394 -5828.43016961
entropy T*S EENTRO = 0.01410297
eigenvalues EBANDS = -566.85971990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36244058 eV
energy without entropy = -91.37654354 energy(sigma->0) = -91.36714157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.3017913E-04 (-0.7948710E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616536 magnetization
Broyden mixing:
rms(total) = 0.20115E-03 rms(broyden)= 0.20061E-03
rms(prec ) = 0.27497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0265
7.8111 4.5763 2.6038 2.6038 1.9418 1.5069 1.0357 1.0357 1.1578 1.1578
1.1150 1.1150 0.9124 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.69867876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76499599
PAW double counting = 5889.80815182 -5828.35585661
entropy T*S EENTRO = 0.01409805
eigenvalues EBANDS = -566.86762496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36247076 eV
energy without entropy = -91.37656881 energy(sigma->0) = -91.36717011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1172888E-04 (-0.2187506E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0616441 magnetization
Broyden mixing:
rms(total) = 0.25005E-03 rms(broyden)= 0.25002E-03
rms(prec ) = 0.31744E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.9048 4.6648 2.6673 2.6673 1.9070 1.9070 1.0540 1.0540 1.1264 1.1264
0.9278 0.9278 1.0188 1.0188 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.69977750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76509681
PAW double counting = 5889.95294780 -5828.50073914
entropy T*S EENTRO = 0.01409837
eigenvalues EBANDS = -566.86655255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36248249 eV
energy without entropy = -91.37658086 energy(sigma->0) = -91.36718194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4550372E-05 (-0.5378394E-07)
number of electron 49.9999939 magnetization
augmentation part 2.0616441 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.33729252
-Hartree energ DENC = -3032.69902005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76502083
PAW double counting = 5890.03038115 -5828.57817777
entropy T*S EENTRO = 0.01409933
eigenvalues EBANDS = -566.86723424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36248704 eV
energy without entropy = -91.37658636 energy(sigma->0) = -91.36718681
--------------------------------------------------------------------------------------------------------
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 -79.7025 2 -79.6990 3 -79.7449 4 -79.7665 5 -93.1533
6 -93.1404 7 -93.1970 8 -93.1307 9 -39.6879 10 -39.6603
11 -39.6831 12 -39.6353 13 -39.7217 14 -39.7210 15 -40.3796
16 -39.6464 17 -39.6411 18 -40.3832
E-fermi : -5.7115 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3252 2.00000
2 -23.8079 2.00000
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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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-16.766 20.573 0.049 0.024 -0.002 -0.062 -0.030 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 122.14231 1226.59931 -283.40643 -34.77461 -36.06553 -735.66765
Hartree 820.38374 1676.22706 536.08910 -31.68914 -23.34264 -474.54941
E(xc) -204.52078 -203.92229 -204.76831 0.05427 -0.09257 -0.66671
Local -1521.34159 -3460.43855 -842.06969 68.74841 56.03305 1184.38712
n-local 14.92397 14.06254 15.32839 -0.38334 0.39925 0.96655
augment 7.62831 6.96979 7.95091 0.00101 0.04090 0.80544
Kinetic 750.20482 729.88771 760.15718 -2.00523 3.11489 24.53875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0461658 -3.0813833 -3.1857832 -0.0486276 0.0873447 -0.1859146
in kB -4.8804977 -4.9369225 -5.1041895 -0.0779101 0.1399417 -0.2978681
external PRESSURE = -4.9738699 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.578E+02 0.349E+02 -.198E+03 -.655E+02 -.751E+00 0.159E+02 0.771E+01 0.809E-04 0.194E-03 0.200E-03
-.128E+03 -.444E+02 0.161E+03 0.133E+03 0.460E+02 -.180E+03 -.448E+01 -.173E+01 0.182E+02 0.146E-03 0.237E-03 -.458E-03
0.829E+02 0.572E+02 -.188E+03 -.806E+02 -.627E+02 0.207E+03 -.234E+01 0.569E+01 -.192E+02 -.436E-04 0.412E-05 0.626E-03
0.881E+02 -.157E+03 0.150E+02 -.100E+03 0.167E+03 -.228E+02 0.120E+02 -.966E+01 0.789E+01 -.252E-05 0.225E-03 0.657E-04
0.113E+03 0.139E+03 -.174E+02 -.116E+03 -.141E+03 0.173E+02 0.274E+01 0.233E+01 0.310E-01 -.723E-03 0.249E-03 0.761E-03
-.166E+03 0.800E+02 0.406E+02 0.169E+03 -.813E+02 -.405E+02 -.326E+01 0.138E+01 -.761E-01 0.587E-03 0.790E-03 -.365E-03
0.106E+03 -.908E+02 -.131E+03 -.108E+03 0.926E+02 0.134E+03 0.173E+01 -.186E+01 -.220E+01 0.140E-03 -.217E-03 0.307E-04
-.763E+02 -.154E+03 0.592E+02 0.778E+02 0.157E+03 -.599E+02 -.144E+01 -.294E+01 0.589E+00 -.169E-04 -.269E-03 -.545E-04
0.916E+01 0.409E+02 -.309E+02 -.913E+01 -.435E+02 0.328E+02 -.276E-01 0.257E+01 -.194E+01 -.595E-04 -.550E-04 0.714E-04
0.451E+02 0.153E+02 0.270E+02 -.476E+02 -.154E+02 -.290E+02 0.242E+01 0.831E-01 0.203E+01 -.761E-04 -.149E-05 0.289E-04
-.290E+02 0.258E+02 0.398E+02 0.302E+02 -.272E+02 -.424E+02 -.114E+01 0.147E+01 0.263E+01 0.611E-04 0.433E-05 -.880E-04
-.453E+02 0.884E+01 -.282E+02 0.474E+02 -.882E+01 0.305E+02 -.210E+01 -.332E-01 -.233E+01 0.624E-04 0.485E-04 0.344E-04
0.506E+02 -.168E+02 -.877E+01 -.537E+02 0.174E+02 0.849E+01 0.311E+01 -.658E+00 0.299E+00 -.855E-05 -.747E-05 0.528E-04
-.635E+01 -.236E+02 -.486E+02 0.757E+01 0.248E+02 0.513E+02 -.123E+01 -.118E+01 -.269E+01 0.109E-04 0.178E-04 0.378E-04
0.166E+00 -.129E+02 0.192E+02 0.204E+01 0.164E+02 -.216E+02 -.231E+01 -.364E+01 0.244E+01 0.281E-04 -.358E-04 0.306E-04
0.319E+01 -.320E+02 0.429E+02 -.398E+01 0.337E+02 -.455E+02 0.815E+00 -.165E+01 0.264E+01 0.223E-04 0.233E-04 -.333E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.345E+02 0.201E+02 -.218E+01 -.148E+01 -.172E+01 -.310E-04 0.128E-05 0.256E-05
0.218E+02 0.737E+01 -.324E+01 -.240E+02 -.109E+02 0.555E+01 0.232E+01 0.367E+01 -.242E+01 0.573E-04 0.679E-05 0.264E-04
-----------------------------------------------------------------------------------------------
-.392E+01 -.829E+01 -.119E+02 0.000E+00 0.373E-13 -.977E-13 0.390E+01 0.827E+01 0.119E+02 0.236E-03 0.121E-02 0.970E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72322 2.15167 4.93760 -0.104764 -0.011822 0.068702
5.70299 4.51711 4.03496 -0.005746 -0.120719 0.040445
3.22518 3.49093 6.76204 -0.006027 0.137329 0.023376
3.75818 5.79015 5.43227 -0.111243 -0.047519 0.076018
3.33131 2.14908 5.81682 0.074823 -0.041703 -0.073590
6.06242 2.96451 4.45125 0.039789 0.077007 -0.025362
3.00212 5.12384 6.73025 0.016673 -0.049383 -0.011771
5.11463 5.96881 4.52829 0.097574 0.089593 -0.094477
3.34319 0.96605 6.71242 0.007058 0.010471 0.015792
2.18775 2.11489 4.86303 -0.006256 -0.001501 0.004470
6.59152 2.28653 3.24172 -0.000979 -0.000422 0.004492
7.05677 2.98236 5.56380 -0.015768 -0.008853 -0.015862
1.55303 5.42960 6.59360 0.005909 -0.007971 0.013342
3.57897 5.67754 7.98576 -0.014880 -0.025323 -0.013894
3.16533 9.13501 4.31506 -0.100482 -0.147566 0.088270
4.74291 6.73367 3.31094 0.029720 -0.002212 0.023452
6.14940 6.66663 5.34516 -0.000982 -0.010202 -0.019936
2.81194 8.57678 4.68559 0.095583 0.160799 -0.103468
-----------------------------------------------------------------------------------
total drift: -0.019553 -0.016668 0.022023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3624870354 eV
energy without entropy= -91.3765863621 energy(sigma->0) = -91.36718681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.978 0.005 4.217
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.932
7 0.672 0.954 0.304 1.930
8 0.672 0.957 0.308 1.938
9 0.152 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 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.360
User time (sec): 156.468
System time (sec): 0.892
Elapsed time (sec): 157.524
Maximum memory used (kb): 888924.
Average memory used (kb): N/A
Minor page faults: 135969
Major page faults: 0
Voluntary context switches: 3795