iterations/neb0_image09_iter249_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 08:07:46
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 0.214 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.406- 8 1.64 6 1.64
3 0.323 0.350 0.675- 5 1.65 7 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.453- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.475 0.673 0.330- 8 1.49
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 15 0.75
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)
0.472437110 0.214415880 0.494394780
0.570351730 0.450777890 0.406004350
0.322809420 0.349931200 0.675045600
0.375124760 0.580001410 0.542362380
0.333334270 0.214900250 0.581646180
0.606625600 0.295460100 0.445729680
0.300606310 0.513035420 0.672182920
0.511781970 0.596887710 0.452548030
0.334183480 0.097399020 0.672196060
0.219034140 0.210454210 0.486291950
0.658903920 0.228479590 0.324231250
0.706033230 0.295144820 0.556679900
0.155757840 0.544130340 0.659366260
0.358781740 0.567232840 0.798009800
0.315189080 0.915836040 0.433834260
0.475137950 0.672751740 0.330159320
0.614983510 0.667132400 0.534163810
0.279010100 0.858547080 0.466211120
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)
0.47243711 0.21441588 0.49439478
0.57035173 0.45077789 0.40600435
0.32280942 0.34993120 0.67504560
0.37512476 0.58000141 0.54236238
0.33333427 0.21490025 0.58164618
0.60662560 0.29546010 0.44572968
0.30060631 0.51303542 0.67218292
0.51178197 0.59688771 0.45254803
0.33418348 0.09739902 0.67219606
0.21903414 0.21045421 0.48629195
0.65890392 0.22847959 0.32423125
0.70603323 0.29514482 0.55667990
0.15575784 0.54413034 0.65936626
0.35878174 0.56723284 0.79800980
0.31518908 0.91583604 0.43383426
0.47513795 0.67275174 0.33015932
0.61498351 0.66713240 0.53416381
0.27901010 0.85854708 0.46621112
position of ions in cartesian coordinates (Angst):
4.72437110 2.14415880 4.94394780
5.70351730 4.50777890 4.06004350
3.22809420 3.49931200 6.75045600
3.75124760 5.80001410 5.42362380
3.33334270 2.14900250 5.81646180
6.06625600 2.95460100 4.45729680
3.00606310 5.13035420 6.72182920
5.11781970 5.96887710 4.52548030
3.34183480 0.97399020 6.72196060
2.19034140 2.10454210 4.86291950
6.58903920 2.28479590 3.24231250
7.06033230 2.95144820 5.56679900
1.55757840 5.44130340 6.59366260
3.58781740 5.67232840 7.98009800
3.15189080 9.15836040 4.33834260
4.75137950 6.72751740 3.30159320
6.14983510 6.67132400 5.34163810
2.79010100 8.58547080 4.66211120
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
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) : 0.3742331E+03 (-0.1428230E+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 = 1068.55591830
-Hartree energ DENC = -2859.69949282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06044139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02037269
eigenvalues EBANDS = -267.42896936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23308819 eV
energy without entropy = 374.21271550 energy(sigma->0) = 374.22629729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709155E+03 (-0.3582839E+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 = 1068.55591830
-Hartree energ DENC = -2859.69949282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06044139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145677
eigenvalues EBANDS = -638.32553490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31760672 eV
energy without entropy = 3.31614996 energy(sigma->0) = 3.31712113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000783E+03 (-0.9974978E+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 = 1068.55591830
-Hartree energ DENC = -2859.69949282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06044139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01427788
eigenvalues EBANDS = -738.41662893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76066620 eV
energy without entropy = -96.77494407 energy(sigma->0) = -96.76542549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4522769E+01 (-0.4512263E+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 = 1068.55591830
-Hartree energ DENC = -2859.69949282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06044139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01760074
eigenvalues EBANDS = -742.94272102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28343542 eV
energy without entropy = -101.30103616 energy(sigma->0) = -101.28930234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8858737E-01 (-0.8854979E-01)
number of electron 49.9999916 magnetization
augmentation part 2.7031647 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -2859.69949282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06044139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01725906
eigenvalues EBANDS = -743.03096671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37202279 eV
energy without entropy = -101.38928185 energy(sigma->0) = -101.37777581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8689357E+01 (-0.3099910E+01)
number of electron 49.9999926 magnetization
augmentation part 2.1340747 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -2961.82285718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90971708
PAW double counting = 3159.91322464 -3098.31031164
entropy T*S EENTRO = 0.01772935
eigenvalues EBANDS = -637.58123757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68266583 eV
energy without entropy = -92.70039517 energy(sigma->0) = -92.68857561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8710553E+00 (-0.1720093E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0482491 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1134 1.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -2988.25437932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09793548
PAW double counting = 4880.61347096 -4819.13715573
entropy T*S EENTRO = 0.01553161
eigenvalues EBANDS = -612.33808304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81161054 eV
energy without entropy = -91.82714215 energy(sigma->0) = -91.81678774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760264E+00 (-0.5421800E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0667870 magnetization
Broyden mixing:
rms(total) = 0.16249E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1949 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3003.86325752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40547200
PAW double counting = 5654.06522827 -5592.60227246
entropy T*S EENTRO = 0.01414792
eigenvalues EBANDS = -597.64597189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43558419 eV
energy without entropy = -91.44973211 energy(sigma->0) = -91.44030016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8072518E-01 (-0.1326021E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0692334 magnetization
Broyden mixing:
rms(total) = 0.42224E-01 rms(broyden)= 0.42203E-01
rms(prec ) = 0.84857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4280 1.0979 1.0979 1.6742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3019.53481997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40833031
PAW double counting = 5956.05512526 -5894.64480187
entropy T*S EENTRO = 0.01412669
eigenvalues EBANDS = -582.84388892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35485900 eV
energy without entropy = -91.36898569 energy(sigma->0) = -91.35956790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8038331E-02 (-0.4421965E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0585062 magnetization
Broyden mixing:
rms(total) = 0.30084E-01 rms(broyden)= 0.30072E-01
rms(prec ) = 0.52906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6422
2.4742 2.4742 0.9455 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3029.30528622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79292770
PAW double counting = 5968.68613891 -5907.29129862
entropy T*S EENTRO = 0.01450117
eigenvalues EBANDS = -573.43487311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34682067 eV
energy without entropy = -91.36132184 energy(sigma->0) = -91.35165440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4359121E-02 (-0.1203313E-02)
number of electron 49.9999928 magnetization
augmentation part 2.0654387 magnetization
Broyden mixing:
rms(total) = 0.13240E-01 rms(broyden)= 0.13232E-01
rms(prec ) = 0.29146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.7977 1.9338 1.9338 0.9484 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3030.55759036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70706610
PAW double counting = 5892.29478658 -5830.85436101
entropy T*S EENTRO = 0.01444330
eigenvalues EBANDS = -572.14659390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35117979 eV
energy without entropy = -91.36562309 energy(sigma->0) = -91.35599423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3235230E-02 (-0.2839872E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0660186 magnetization
Broyden mixing:
rms(total) = 0.10779E-01 rms(broyden)= 0.10778E-01
rms(prec ) = 0.18969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7640
3.5283 2.5269 2.0304 1.1483 1.1483 0.9829 0.9829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3033.54959989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80424106
PAW double counting = 5907.40715685 -5845.96312644
entropy T*S EENTRO = 0.01441146
eigenvalues EBANDS = -569.25856756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35441502 eV
energy without entropy = -91.36882648 energy(sigma->0) = -91.35921884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3466248E-02 (-0.1291663E-03)
number of electron 49.9999928 magnetization
augmentation part 2.0639407 magnetization
Broyden mixing:
rms(total) = 0.42265E-02 rms(broyden)= 0.42240E-02
rms(prec ) = 0.87929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8470
4.3054 2.5392 2.1616 1.4308 0.9463 1.0580 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.10865590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81768560
PAW double counting = 5906.58159713 -5845.13811413
entropy T*S EENTRO = 0.01446344
eigenvalues EBANDS = -567.71592691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35788127 eV
energy without entropy = -91.37234471 energy(sigma->0) = -91.36270242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3345161E-02 (-0.6976306E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0632599 magnetization
Broyden mixing:
rms(total) = 0.36125E-02 rms(broyden)= 0.36099E-02
rms(prec ) = 0.57752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8925
5.3881 2.6622 2.2580 1.4576 0.9262 1.1062 1.1062 1.0642 1.0642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.75626336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82425103
PAW double counting = 5912.56890419 -5851.12703079
entropy T*S EENTRO = 0.01450293
eigenvalues EBANDS = -567.07665994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36122643 eV
energy without entropy = -91.37572936 energy(sigma->0) = -91.36606074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1213507E-02 (-0.1281140E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0629221 magnetization
Broyden mixing:
rms(total) = 0.32767E-02 rms(broyden)= 0.32764E-02
rms(prec ) = 0.47170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9617
6.1018 2.7853 2.3454 1.9112 1.1728 1.1728 0.9573 0.9573 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.90218118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82701913
PAW double counting = 5913.39544711 -5851.95448505
entropy T*S EENTRO = 0.01448485
eigenvalues EBANDS = -566.93379430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36243994 eV
energy without entropy = -91.37692479 energy(sigma->0) = -91.36726822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1453121E-02 (-0.3193773E-04)
number of electron 49.9999928 magnetization
augmentation part 2.0640416 magnetization
Broyden mixing:
rms(total) = 0.16682E-02 rms(broyden)= 0.16658E-02
rms(prec ) = 0.24496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
6.9183 3.2255 2.5374 2.0082 1.1560 1.1560 1.2397 0.9526 0.9526 1.0251
1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.78930974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81461460
PAW double counting = 5907.59091576 -5846.14736777
entropy T*S EENTRO = 0.01446127
eigenvalues EBANDS = -567.03827668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36389306 eV
energy without entropy = -91.37835433 energy(sigma->0) = -91.36871348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4051161E-03 (-0.5177081E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0641051 magnetization
Broyden mixing:
rms(total) = 0.12600E-02 rms(broyden)= 0.12597E-02
rms(prec ) = 0.16483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0409
7.0670 3.5531 2.6401 2.2998 1.7004 1.0715 1.0715 1.1171 1.1171 0.9162
0.9683 0.9683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.79375557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81427379
PAW double counting = 5908.33222259 -5846.88910720
entropy T*S EENTRO = 0.01447339
eigenvalues EBANDS = -567.03347467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36429818 eV
energy without entropy = -91.37877156 energy(sigma->0) = -91.36912264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2668386E-03 (-0.4599277E-05)
number of electron 49.9999928 magnetization
augmentation part 2.0639342 magnetization
Broyden mixing:
rms(total) = 0.86850E-03 rms(broyden)= 0.86802E-03
rms(prec ) = 0.10662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
7.3992 4.2212 2.6386 2.4386 1.8001 0.9723 0.9723 1.1668 1.1668 1.0864
1.0864 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.76897245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81324535
PAW double counting = 5908.30480398 -5846.86177881
entropy T*S EENTRO = 0.01447945
eigenvalues EBANDS = -567.05741204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36456501 eV
energy without entropy = -91.37904447 energy(sigma->0) = -91.36939150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5306862E-04 (-0.6689305E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0637827 magnetization
Broyden mixing:
rms(total) = 0.45496E-03 rms(broyden)= 0.45483E-03
rms(prec ) = 0.60117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
7.6141 4.3900 2.7214 2.3862 1.8959 1.0572 1.0572 1.1952 1.1952 1.1297
1.1297 0.9689 0.9689 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.77950373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81415860
PAW double counting = 5909.29191686 -5847.84927912
entropy T*S EENTRO = 0.01447885
eigenvalues EBANDS = -567.04745905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36461808 eV
energy without entropy = -91.37909694 energy(sigma->0) = -91.36944437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3066033E-04 (-0.6813525E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0637345 magnetization
Broyden mixing:
rms(total) = 0.17901E-03 rms(broyden)= 0.17850E-03
rms(prec ) = 0.25366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0485
7.8276 4.6278 2.6780 2.6780 1.8740 1.7714 1.0333 1.0333 1.1375 1.1375
1.0956 1.0956 0.9226 0.9226 0.8935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.78241755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81453846
PAW double counting = 5909.29347370 -5847.85089714
entropy T*S EENTRO = 0.01447436
eigenvalues EBANDS = -567.04489007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36464874 eV
energy without entropy = -91.37912310 energy(sigma->0) = -91.36947353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1592985E-04 (-0.3146342E-06)
number of electron 49.9999928 magnetization
augmentation part 2.0637531 magnetization
Broyden mixing:
rms(total) = 0.26581E-03 rms(broyden)= 0.26575E-03
rms(prec ) = 0.33101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0417
7.9313 4.7979 2.7596 2.7596 2.1864 1.7955 1.0597 1.0597 1.1589 1.1589
1.0578 1.0578 0.9358 0.9358 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.77563804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81416294
PAW double counting = 5909.23045846 -5847.78785223
entropy T*S EENTRO = 0.01447346
eigenvalues EBANDS = -567.05133876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36466467 eV
energy without entropy = -91.37913813 energy(sigma->0) = -91.36948916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3344166E-05 (-0.6160652E-07)
number of electron 49.9999928 magnetization
augmentation part 2.0637531 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.55591830
-Hartree energ DENC = -3035.77543614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81415748
PAW double counting = 5909.27347384 -5847.83084163
entropy T*S EENTRO = 0.01447422
eigenvalues EBANDS = -567.05156528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36466802 eV
energy without entropy = -91.37914224 energy(sigma->0) = -91.36949276
--------------------------------------------------------------------------------------------------------
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 -79.7001 2 -79.7267 3 -79.7291 4 -79.7575 5 -93.1347
6 -93.1460 7 -93.1648 8 -93.1570 9 -39.6705 10 -39.6522
11 -39.6998 12 -39.6509 13 -39.6954 14 -39.6928 15 -40.4161
16 -39.6737 17 -39.6588 18 -40.4185
E-fermi : -5.7144 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3315 2.00000
2 -23.8099 2.00000
3 -23.8022 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
13.682 -16.765 -0.039 -0.019 0.002 0.049 0.023 -0.003
-16.765 20.572 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.795
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0.023 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
-0.003 0.004 0.049 -0.086 12.795 -0.066 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
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0.136 0.126 2.261 -0.029 0.073 0.276 -0.018 0.050
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-0.003 -0.002 0.050 -0.087 0.417 0.014 -0.025 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 129.05399 1237.36526 -297.86544 -38.09989 -36.64290 -732.23125
Hartree 825.81848 1683.45224 526.50443 -33.58193 -23.48177 -472.74527
E(xc) -204.57303 -203.96398 -204.85212 0.05676 -0.08207 -0.65677
Local -1533.52991 -3477.69996 -818.84828 74.01169 56.92029 1179.44514
n-local 14.87217 13.91554 15.38175 -0.47132 0.26323 0.94803
augment 7.63359 6.97604 7.97889 0.00969 0.05048 0.79304
Kinetic 750.28278 729.58878 761.21207 -1.88258 2.98789 24.14852
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9088758 -2.8330185 -2.9556501 0.0424209 0.0151438 -0.2985635
in kB -4.6605348 -4.5389980 -4.7354756 0.0679658 0.0242630 -0.4783517
external PRESSURE = -4.6450028 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.577E+02 0.357E+02 -.199E+03 -.653E+02 -.902E+00 0.159E+02 0.762E+01 0.348E-04 0.290E-03 0.289E-03
-.129E+03 -.445E+02 0.158E+03 0.134E+03 0.461E+02 -.175E+03 -.429E+01 -.161E+01 0.173E+02 0.136E-03 0.209E-03 -.401E-03
0.836E+02 0.566E+02 -.187E+03 -.812E+02 -.620E+02 0.206E+03 -.240E+01 0.556E+01 -.189E+02 -.698E-04 -.253E-04 0.551E-03
0.888E+02 -.158E+03 0.174E+02 -.101E+03 0.168E+03 -.257E+02 0.123E+02 -.994E+01 0.823E+01 -.216E-04 0.218E-03 0.586E-04
0.114E+03 0.139E+03 -.183E+02 -.117E+03 -.141E+03 0.182E+02 0.255E+01 0.238E+01 0.125E+00 -.809E-03 0.297E-03 0.823E-03
-.166E+03 0.806E+02 0.414E+02 0.169E+03 -.820E+02 -.414E+02 -.330E+01 0.136E+01 -.684E-01 0.650E-03 0.863E-03 -.378E-03
0.106E+03 -.908E+02 -.132E+03 -.108E+03 0.926E+02 0.134E+03 0.162E+01 -.184E+01 -.208E+01 0.150E-03 -.250E-03 -.662E-05
-.765E+02 -.154E+03 0.605E+02 0.781E+02 0.157E+03 -.611E+02 -.155E+01 -.297E+01 0.599E+00 -.415E-04 -.310E-03 -.439E-04
0.929E+01 0.408E+02 -.312E+02 -.926E+01 -.434E+02 0.332E+02 -.203E-01 0.256E+01 -.196E+01 -.603E-04 -.340E-04 0.686E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.107E+00 0.203E+01 -.697E-04 0.325E-05 0.371E-04
-.289E+02 0.256E+02 0.400E+02 0.300E+02 -.270E+02 -.427E+02 -.113E+01 0.146E+01 0.265E+01 0.547E-04 0.133E-04 -.710E-04
-.453E+02 0.932E+01 -.281E+02 0.474E+02 -.932E+01 0.305E+02 -.211E+01 0.155E-01 -.235E+01 0.606E-04 0.455E-04 0.272E-04
0.506E+02 -.169E+02 -.903E+01 -.537E+02 0.175E+02 0.877E+01 0.310E+01 -.671E+00 0.281E+00 0.341E-05 -.119E-04 0.438E-04
-.654E+01 -.234E+02 -.488E+02 0.778E+01 0.246E+02 0.515E+02 -.124E+01 -.115E+01 -.269E+01 0.548E-05 0.517E-05 0.288E-04
-.114E+00 -.131E+02 0.181E+02 0.254E+01 0.169E+02 -.203E+02 -.243E+01 -.383E+01 0.219E+01 0.476E-05 -.517E-04 0.326E-04
0.294E+01 -.318E+02 0.431E+02 -.370E+01 0.334E+02 -.457E+02 0.805E+00 -.164E+01 0.265E+01 0.155E-04 0.103E-04 -.205E-04
-.389E+02 -.331E+02 -.183E+02 0.410E+02 0.346E+02 0.200E+02 -.218E+01 -.149E+01 -.172E+01 -.313E-04 -.397E-05 -.251E-05
0.222E+02 0.819E+01 -.194E+01 -.247E+02 -.121E+02 0.412E+01 0.244E+01 0.387E+01 -.217E+01 0.499E-04 0.138E-04 0.148E-04
-----------------------------------------------------------------------------------------------
-.368E+01 -.806E+01 -.116E+02 0.426E-13 -.711E-14 -.249E-13 0.366E+01 0.805E+01 0.117E+02 0.620E-04 0.128E-02 0.105E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72437 2.14416 4.94395 0.000894 -0.020988 -0.010860
5.70352 4.50778 4.06004 0.010292 -0.025055 -0.004933
3.22809 3.49931 6.75046 -0.014426 0.061061 0.003367
3.75125 5.80001 5.42362 0.034983 0.017666 -0.059307
3.33334 2.14900 5.81646 -0.004517 -0.027094 0.003687
6.06626 2.95460 4.45730 -0.027791 0.007772 0.009048
3.00606 5.13035 6.72183 -0.044452 -0.046508 0.078068
5.11782 5.96888 4.52548 0.007552 0.064687 -0.014163
3.34183 0.97399 6.72196 0.005313 0.002284 0.024158
2.19034 2.10454 4.86292 -0.012050 0.007112 -0.001844
6.58904 2.28480 3.24231 0.004504 -0.008057 -0.022307
7.06033 2.95145 5.56680 0.019027 0.011201 0.006250
1.55758 5.44130 6.59366 -0.004232 -0.013684 0.016875
3.58782 5.67233 7.98010 -0.008192 -0.004282 -0.017102
3.15189 9.15836 4.33834 0.001670 0.011997 -0.019391
4.75138 6.72752 3.30159 0.040650 -0.028028 0.026463
6.14984 6.67132 5.34164 -0.005173 -0.007750 -0.021136
2.79010 8.58547 4.66211 -0.004053 -0.002333 0.003128
-----------------------------------------------------------------------------------
total drift: -0.019080 -0.016663 0.021369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3646680175 eV
energy without entropy= -91.3791422371 energy(sigma->0) = -91.36949276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.977 0.005 4.217
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.307 1.935
7 0.673 0.957 0.307 1.936
8 0.672 0.955 0.306 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.077
User time (sec): 155.257
System time (sec): 0.820
Elapsed time (sec): 156.227
Maximum memory used (kb): 887380.
Average memory used (kb): N/A
Minor page faults: 170370
Major page faults: 0
Voluntary context switches: 2164