iterations/neb0_image02_iter199_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 05:46:38
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 0.462 0.257 0.491- 6 1.64 5 1.64
2 0.529 0.488 0.369- 6 1.64 8 1.65
3 0.316 0.359 0.695- 5 1.64 7 1.65
4 0.266 0.612 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.584- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.584 0.346 0.429- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.248 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.556 0.651 0.360- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.340 0.110 0.656- 5 1.49
10 0.209 0.241 0.495- 5 1.49
11 0.644 0.268 0.319- 6 1.48
12 0.684 0.375 0.537- 6 1.49
13 0.102 0.490 0.744- 7 1.48
14 0.315 0.555 0.852- 7 1.49
15 0.430 0.716 0.315- 8 1.49
16 0.665 0.681 0.263- 8 1.49
17 0.592 0.704 0.495- 8 1.50
18 0.340 0.672 0.598- 4 0.96
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)
0.461831140 0.257136730 0.491221080
0.528813850 0.488147160 0.368619270
0.316285260 0.359207730 0.695343210
0.265603220 0.611930100 0.602240200
0.327932730 0.239770490 0.584080790
0.584326060 0.346435040 0.429415880
0.248285010 0.506025110 0.728131320
0.555823480 0.650679290 0.359817940
0.340439270 0.110167820 0.656026190
0.208982190 0.240999020 0.494743900
0.643968900 0.267922890 0.318800750
0.683616800 0.375471930 0.536634040
0.101882110 0.489868950 0.743673180
0.314987470 0.555236530 0.851553450
0.429777250 0.716486690 0.315479870
0.665041770 0.680963050 0.262627050
0.592307480 0.703917780 0.495115490
0.340182170 0.672151660 0.597534460
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)
0.46183114 0.25713673 0.49122108
0.52881385 0.48814716 0.36861927
0.31628526 0.35920773 0.69534321
0.26560322 0.61193010 0.60224020
0.32793273 0.23977049 0.58408079
0.58432606 0.34643504 0.42941588
0.24828501 0.50602511 0.72813132
0.55582348 0.65067929 0.35981794
0.34043927 0.11016782 0.65602619
0.20898219 0.24099902 0.49474390
0.64396890 0.26792289 0.31880075
0.68361680 0.37547193 0.53663404
0.10188211 0.48986895 0.74367318
0.31498747 0.55523653 0.85155345
0.42977725 0.71648669 0.31547987
0.66504177 0.68096305 0.26262705
0.59230748 0.70391778 0.49511549
0.34018217 0.67215166 0.59753446
position of ions in cartesian coordinates (Angst):
4.61831140 2.57136730 4.91221080
5.28813850 4.88147160 3.68619270
3.16285260 3.59207730 6.95343210
2.65603220 6.11930100 6.02240200
3.27932730 2.39770490 5.84080790
5.84326060 3.46435040 4.29415880
2.48285010 5.06025110 7.28131320
5.55823480 6.50679290 3.59817940
3.40439270 1.10167820 6.56026190
2.08982190 2.40999020 4.94743900
6.43968900 2.67922890 3.18800750
6.83616800 3.75471930 5.36634040
1.01882110 4.89868950 7.43673180
3.14987470 5.55236530 8.51553450
4.29777250 7.16486690 3.15479870
6.65041770 6.80963050 2.62627050
5.92307480 7.03917780 4.95115490
3.40182170 6.72151660 5.97534460
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
Maximum index for augmentation-charges 4073 (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 : 632
total energy-change (2. order) : 0.3639473E+03 (-0.1433351E+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 = 855.53865412
-Hartree energ DENC = -2649.33253528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85811572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01325748
eigenvalues EBANDS = -274.85496741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.94734263 eV
energy without entropy = 363.93408515 energy(sigma->0) = 363.94292347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3625303E+03 (-0.3507921E+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 = 855.53865412
-Hartree energ DENC = -2649.33253528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85811572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00224646
eigenvalues EBANDS = -637.37425002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.41704900 eV
energy without entropy = 1.41480253 energy(sigma->0) = 1.41630018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9701259E+02 (-0.9668287E+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 = 855.53865412
-Hartree energ DENC = -2649.33253528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85811572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051979
eigenvalues EBANDS = -734.40510892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59553658 eV
energy without entropy = -95.61605637 energy(sigma->0) = -95.60237651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4663430E+01 (-0.4652573E+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 = 855.53865412
-Hartree energ DENC = -2649.33253528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85811572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698842
eigenvalues EBANDS = -739.07500772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25896675 eV
energy without entropy = -100.28595517 energy(sigma->0) = -100.26796289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9193298E-01 (-0.9189440E-01)
number of electron 50.0000028 magnetization
augmentation part 2.6744504 magnetization
Broyden mixing:
rms(total) = 0.22256E+01 rms(broyden)= 0.22246E+01
rms(prec ) = 0.27373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2649.33253528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85811572
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02660682
eigenvalues EBANDS = -739.16655910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35089973 eV
energy without entropy = -100.37750655 energy(sigma->0) = -100.35976867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8673040E+01 (-0.3093741E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1124016 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2752.63905233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64374058
PAW double counting = 3108.34686546 -3046.76727930
entropy T*S EENTRO = 0.02245352
eigenvalues EBANDS = -632.45839310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67785985 eV
energy without entropy = -91.70031337 energy(sigma->0) = -91.68534435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8222984E+00 (-0.1843015E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0234203 magnetization
Broyden mixing:
rms(total) = 0.48434E+00 rms(broyden)= 0.48427E+00
rms(prec ) = 0.59076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1460 1.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2779.12803617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75381868
PAW double counting = 4747.03080094 -4685.56596331
entropy T*S EENTRO = 0.02088268
eigenvalues EBANDS = -607.14086958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85556144 eV
energy without entropy = -90.87644412 energy(sigma->0) = -90.86252233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3815204E+00 (-0.5511506E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0470793 magnetization
Broyden mixing:
rms(total) = 0.16996E+00 rms(broyden)= 0.16995E+00
rms(prec ) = 0.23100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.2027 1.1002 1.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2793.90535222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97924974
PAW double counting = 5453.20785360 -5391.74404359
entropy T*S EENTRO = 0.01981451
eigenvalues EBANDS = -593.20536841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47404106 eV
energy without entropy = -90.49385556 energy(sigma->0) = -90.48064589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8681808E-01 (-0.1380993E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0505933 magnetization
Broyden mixing:
rms(total) = 0.42881E-01 rms(broyden)= 0.42858E-01
rms(prec ) = 0.85289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.3952 1.1067 1.1067 1.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2810.01207310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02234080
PAW double counting = 5767.43812342 -5706.03062685
entropy T*S EENTRO = 0.01927208
eigenvalues EBANDS = -577.99806465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38722297 eV
energy without entropy = -90.40649505 energy(sigma->0) = -90.39364700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5287125E-02 (-0.5008784E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0395337 magnetization
Broyden mixing:
rms(total) = 0.33036E-01 rms(broyden)= 0.33022E-01
rms(prec ) = 0.54859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
2.2690 2.2690 0.9237 1.1272 1.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2818.96972487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40215433
PAW double counting = 5805.64854880 -5744.25631331
entropy T*S EENTRO = 0.01884034
eigenvalues EBANDS = -569.39924645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38193585 eV
energy without entropy = -90.40077619 energy(sigma->0) = -90.38821596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3596580E-02 (-0.8089533E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0426697 magnetization
Broyden mixing:
rms(total) = 0.12533E-01 rms(broyden)= 0.12531E-01
rms(prec ) = 0.31495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.6667 1.9719 1.0254 1.1846 1.2252 1.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2819.49536475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32614553
PAW double counting = 5748.68395385 -5687.25618033
entropy T*S EENTRO = 0.01871406
eigenvalues EBANDS = -568.83660610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38553243 eV
energy without entropy = -90.40424649 energy(sigma->0) = -90.39177045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3136639E-02 (-0.7252971E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0466624 magnetization
Broyden mixing:
rms(total) = 0.13873E-01 rms(broyden)= 0.13863E-01
rms(prec ) = 0.24098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
2.6232 2.6232 0.9632 1.1359 1.1359 1.0495 1.0495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2821.99878456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40323344
PAW double counting = 5750.39499104 -5688.95548820
entropy T*S EENTRO = 0.01842749
eigenvalues EBANDS = -566.42485360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38866907 eV
energy without entropy = -90.40709656 energy(sigma->0) = -90.39481157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2383723E-02 (-0.1968158E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0446496 magnetization
Broyden mixing:
rms(total) = 0.80881E-02 rms(broyden)= 0.80859E-02
rms(prec ) = 0.15300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6346
3.2808 2.5094 2.0396 0.9335 1.0892 1.0892 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2822.92128695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39679170
PAW double counting = 5734.23851350 -5672.79735505
entropy T*S EENTRO = 0.01840859
eigenvalues EBANDS = -565.49992990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39105279 eV
energy without entropy = -90.40946138 energy(sigma->0) = -90.39718899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3275109E-02 (-0.1489346E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0432028 magnetization
Broyden mixing:
rms(total) = 0.71434E-02 rms(broyden)= 0.71406E-02
rms(prec ) = 0.10475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
4.3082 2.4199 2.4199 1.1515 1.1515 1.0709 0.8920 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.45758434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43748128
PAW double counting = 5744.90512687 -5683.46411004
entropy T*S EENTRO = 0.01826930
eigenvalues EBANDS = -564.00731629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39432790 eV
energy without entropy = -90.41259720 energy(sigma->0) = -90.40041767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1780790E-02 (-0.3041878E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0423800 magnetization
Broyden mixing:
rms(total) = 0.56362E-02 rms(broyden)= 0.56355E-02
rms(prec ) = 0.79902E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
5.0843 2.6529 2.3870 1.0591 1.0591 1.3813 1.0829 1.0829 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.94043407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44921374
PAW double counting = 5747.36833216 -5685.92931080
entropy T*S EENTRO = 0.01821045
eigenvalues EBANDS = -563.53592550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39610869 eV
energy without entropy = -90.41431914 energy(sigma->0) = -90.40217884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1526643E-02 (-0.1140145E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0447401 magnetization
Broyden mixing:
rms(total) = 0.40229E-02 rms(broyden)= 0.40170E-02
rms(prec ) = 0.55232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8362
5.9227 2.8328 2.5544 1.7725 1.0193 1.0193 1.1247 1.1247 0.9815 0.9815
0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.82320544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43089766
PAW double counting = 5740.34936745 -5678.90550450
entropy T*S EENTRO = 0.01821583
eigenvalues EBANDS = -563.64121166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39763533 eV
energy without entropy = -90.41585116 energy(sigma->0) = -90.40370728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7084839E-03 (-0.1424539E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0445727 magnetization
Broyden mixing:
rms(total) = 0.31704E-02 rms(broyden)= 0.31702E-02
rms(prec ) = 0.39656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
6.2490 2.9767 2.4227 2.1155 1.0349 1.0349 1.1665 1.1665 0.9610 0.9610
0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.89562085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43132680
PAW double counting = 5742.39802401 -5680.95531765
entropy T*S EENTRO = 0.01823033
eigenvalues EBANDS = -563.56879178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39834382 eV
energy without entropy = -90.41657415 energy(sigma->0) = -90.40442060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3357643E-03 (-0.1045291E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0443999 magnetization
Broyden mixing:
rms(total) = 0.13276E-02 rms(broyden)= 0.13265E-02
rms(prec ) = 0.17491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.0367 3.5086 2.4906 2.3304 1.6800 1.0618 1.0618 1.1676 1.1676 1.0060
1.0060 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.84561870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42738526
PAW double counting = 5743.32694452 -5681.88375398
entropy T*S EENTRO = 0.01821486
eigenvalues EBANDS = -563.61565686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39867958 eV
energy without entropy = -90.41689445 energy(sigma->0) = -90.40475120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1740301E-03 (-0.5688064E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0437996 magnetization
Broyden mixing:
rms(total) = 0.76007E-03 rms(broyden)= 0.75873E-03
rms(prec ) = 0.97098E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
7.2766 4.0258 2.6364 2.2656 1.6607 1.0573 1.0573 1.1376 1.1376 1.0960
1.0960 0.9794 0.8618 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.89976798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43127138
PAW double counting = 5746.28394037 -5684.84179407
entropy T*S EENTRO = 0.01820527
eigenvalues EBANDS = -563.56451389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39885361 eV
energy without entropy = -90.41705888 energy(sigma->0) = -90.40492203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3251252E-04 (-0.4876347E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0438131 magnetization
Broyden mixing:
rms(total) = 0.73278E-03 rms(broyden)= 0.73269E-03
rms(prec ) = 0.90174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.5447 4.0850 2.4926 2.3413 1.7874 1.0811 1.0811 1.2222 1.2222 1.3424
1.2077 1.0913 0.9281 0.8374 0.8374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.88688634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43050961
PAW double counting = 5745.75485536 -5684.31263269
entropy T*S EENTRO = 0.01821754
eigenvalues EBANDS = -563.57675493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39888613 eV
energy without entropy = -90.41710367 energy(sigma->0) = -90.40495864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4233009E-04 (-0.8654460E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0438932 magnetization
Broyden mixing:
rms(total) = 0.48027E-03 rms(broyden)= 0.48013E-03
rms(prec ) = 0.61731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9460
7.6415 4.3237 2.8014 2.8014 2.1041 1.5714 1.0664 1.0664 1.0694 1.0694
1.0905 1.0905 0.9029 0.8533 0.8418 0.8418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.87287619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43008805
PAW double counting = 5744.37031810 -5682.92800437
entropy T*S EENTRO = 0.01822900
eigenvalues EBANDS = -563.59048836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39892846 eV
energy without entropy = -90.41715746 energy(sigma->0) = -90.40500479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8854926E-05 (-0.5647147E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0438932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 855.53865412
-Hartree energ DENC = -2824.86449441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42970375
PAW double counting = 5744.08643911 -5682.64398291
entropy T*S EENTRO = 0.01822005
eigenvalues EBANDS = -563.59862822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39893731 eV
energy without entropy = -90.41715736 energy(sigma->0) = -90.40501066
--------------------------------------------------------------------------------------------------------
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 -79.6792 2 -79.6987 3 -79.6325 4 -79.6604 5 -93.0617
6 -93.0873 7 -92.9926 8 -92.8543 9 -39.6173 10 -39.5930
11 -39.6216 12 -39.6337 13 -39.6127 14 -39.6704 15 -39.7751
16 -39.8149 17 -39.8537 18 -44.1316
E-fermi : -5.7812 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2337 2.00000
2 -24.0249 2.00000
3 -23.6869 2.00000
4 -23.3460 2.00000
5 -14.0881 2.00000
6 -13.3889 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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-16.762 20.567 0.045 0.019 -0.006 -0.057 -0.024 0.008
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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 -24.83606 896.68302 -16.31041 1.10427 -156.47361 -602.34123
Hartree 726.62606 1333.10339 765.14889 -35.03533 -91.89353 -430.94200
E(xc) -204.27916 -203.56779 -204.43854 0.19020 -0.16819 -0.31011
Local -1281.19148 -2783.09344 -1341.79304 47.17556 241.11351 1019.96098
n-local 16.69445 16.57928 16.19422 0.21793 -0.26238 -0.33781
augment 7.22432 6.43848 8.09638 -0.80383 0.36438 0.49380
Kinetic 749.71155 723.60417 762.63900 -12.73725 7.57115 13.42359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5172721 -2.7198388 -2.9304362 0.1115584 0.2513428 -0.0527876
in kB -4.0331164 -4.3576640 -4.6950784 0.1787363 0.4026957 -0.0845752
external PRESSURE = -4.3619529 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.164E+03 0.511E+02 0.441E+02 -.179E+03 -.572E+02 -.205E+01 0.145E+02 0.614E+01 -.581E-04 -.152E-03 0.534E-03
-.128E+02 -.414E+02 0.127E+03 -.359E+01 0.373E+02 -.137E+03 0.164E+02 0.428E+01 0.105E+02 0.953E-03 0.448E-03 -.331E-04
0.172E+02 0.669E+02 -.162E+03 -.646E+01 -.712E+02 0.178E+03 -.108E+02 0.452E+01 -.158E+02 -.298E-04 -.600E-03 0.233E-03
0.105E+03 -.143E+03 0.523E+02 -.135E+03 0.138E+03 -.749E+02 0.292E+02 0.460E+01 0.227E+02 -.658E-03 0.611E-03 -.151E-03
0.968E+02 0.144E+03 -.210E+01 -.995E+02 -.147E+03 0.177E+01 0.276E+01 0.221E+01 0.233E+00 -.106E-02 -.395E-03 0.947E-03
-.157E+03 0.613E+02 0.313E+02 0.161E+03 -.620E+02 -.314E+02 -.394E+01 0.628E+00 0.185E+00 0.121E-02 0.198E-03 -.149E-03
0.869E+02 -.485E+02 -.140E+03 -.887E+02 0.502E+02 0.143E+03 0.183E+01 -.175E+01 -.259E+01 -.109E-03 0.585E-03 -.507E-03
-.483E+02 -.141E+03 0.467E+02 0.485E+02 0.145E+03 -.469E+02 -.309E+00 -.326E+01 0.176E+00 0.691E-04 0.574E-03 -.493E-04
0.440E+01 0.451E+02 -.227E+02 -.413E+01 -.479E+02 0.243E+02 -.267E+00 0.277E+01 -.154E+01 -.874E-04 -.102E-03 0.879E-04
0.441E+02 0.167E+02 0.266E+02 -.467E+02 -.167E+02 -.286E+02 0.252E+01 -.210E-01 0.191E+01 -.925E-04 -.585E-04 0.978E-04
-.300E+02 0.281E+02 0.355E+02 0.313E+02 -.299E+02 -.380E+02 -.129E+01 0.171E+01 0.241E+01 0.964E-04 -.815E-04 -.619E-04
-.442E+02 -.175E+00 -.271E+02 0.464E+02 0.773E+00 0.294E+02 -.210E+01 -.596E+00 -.226E+01 0.107E-03 -.145E-04 0.673E-04
0.489E+02 -.517E+00 -.181E+02 -.521E+02 0.143E+00 0.184E+02 0.319E+01 0.330E+00 -.331E+00 -.660E-04 0.130E-04 0.299E-05
-.936E+01 -.191E+02 -.451E+02 0.108E+02 0.202E+02 0.478E+02 -.142E+01 -.103E+01 -.265E+01 0.477E-05 0.709E-04 0.540E-04
0.237E+02 -.292E+02 0.221E+02 -.264E+02 0.306E+02 -.230E+02 0.266E+01 -.138E+01 0.942E+00 0.107E-04 0.803E-04 -.194E-06
-.305E+02 -.192E+02 0.280E+02 0.327E+02 0.198E+02 -.300E+02 -.227E+01 -.638E+00 0.203E+01 0.253E-05 0.721E-04 -.372E-04
-.208E+02 -.284E+02 -.250E+02 0.216E+02 0.295E+02 0.277E+02 -.773E+00 -.109E+01 -.272E+01 -.919E-05 0.894E-04 0.456E-04
-.597E+02 -.762E+02 0.190E+01 0.667E+02 0.820E+02 -.250E+01 -.659E+01 -.553E+01 0.634E+00 -.578E-03 -.333E-03 0.584E-04
-----------------------------------------------------------------------------------------------
-.268E+02 -.203E+02 -.199E+02 0.284E-13 0.000E+00 0.116E-12 0.268E+02 0.203E+02 0.199E+02 -.290E-03 0.101E-02 0.114E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61831 2.57137 4.91221 0.052353 0.051413 -0.037164
5.28814 4.88147 3.68619 0.012387 0.144549 -0.045913
3.16285 3.59208 6.95343 -0.035092 0.183836 0.111514
2.65603 6.11930 6.02240 -0.428599 -0.279321 0.064589
3.27933 2.39770 5.84081 0.007093 -0.158237 -0.096963
5.84326 3.46435 4.29416 0.018872 -0.119974 0.038383
2.48285 5.06025 7.28131 0.077504 -0.023240 -0.115472
5.55823 6.50679 3.59818 -0.101947 -0.028485 -0.015011
3.40439 1.10168 6.56026 0.003241 0.026485 0.016546
2.08982 2.40999 4.94744 -0.046837 0.007848 -0.016752
6.43969 2.67923 3.18801 0.032349 -0.048264 -0.042385
6.83617 3.75472 5.36634 0.016069 0.002419 0.041636
1.01882 4.89869 7.43673 -0.066099 -0.043626 0.026119
3.14987 5.55237 8.51553 0.010189 0.051575 0.017184
4.29777 7.16487 3.15480 -0.005110 -0.002681 -0.016157
6.65042 6.80963 2.62627 0.003583 -0.009643 0.048834
5.92307 7.03918 4.95115 0.021140 -0.011848 -0.017376
3.40182 6.72152 5.97534 0.428904 0.257195 0.038390
-----------------------------------------------------------------------------------
total drift: 0.007204 -0.012981 -0.003918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3989373103 eV
energy without entropy= -90.4171573593 energy(sigma->0) = -90.40501066
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.220
2 1.235 2.973 0.005 4.213
3 1.237 2.972 0.005 4.215
4 1.243 2.954 0.010 4.208
5 0.671 0.961 0.311 1.943
6 0.670 0.962 0.312 1.944
7 0.675 0.960 0.298 1.933
8 0.687 0.978 0.202 1.867
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.771
User time (sec): 157.943
System time (sec): 0.828
Elapsed time (sec): 159.131
Maximum memory used (kb): 889408.
Average memory used (kb): N/A
Minor page faults: 125157
Major page faults: 0
Voluntary context switches: 4173