./iterations/neb0_image05_iter100_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 01:08:33
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 0.471 0.226 0.490- 5 1.63 6 1.66
2 0.532 0.482 0.421- 6 1.63 8 1.71
3 0.326 0.356 0.674- 7 1.62 5 1.66
4 0.339 0.595 0.542- 18 0.99 7 1.69 8 2.07
5 0.332 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.66
6 0.591 0.333 0.447- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.503 0.650 0.428- 16 1.48 17 1.49 15 1.58 2 1.71 4 2.07
9 0.327 0.102 0.660- 5 1.48
10 0.215 0.230 0.484- 5 1.48
11 0.649 0.279 0.321- 6 1.49
12 0.691 0.330 0.559- 6 1.50
13 0.141 0.539 0.676- 7 1.48
14 0.358 0.575 0.796- 7 1.48
15 0.407 0.775 0.436- 8 1.58
16 0.529 0.675 0.285- 8 1.48
17 0.601 0.697 0.529- 8 1.49
18 0.312 0.690 0.530- 4 0.99
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)
0.470710520 0.226310580 0.490356480
0.531504150 0.481756750 0.420890460
0.325868690 0.356482310 0.673581290
0.339125400 0.595052500 0.541578010
0.331591570 0.223375510 0.574923630
0.590810250 0.332558760 0.447306710
0.287562610 0.513874880 0.680842560
0.502931510 0.649746680 0.428083520
0.327007170 0.101836510 0.659579080
0.214841150 0.229964030 0.483702840
0.649335340 0.279371640 0.321185850
0.690675730 0.330223120 0.558782610
0.141417920 0.539306460 0.675587710
0.358240680 0.575126330 0.795952550
0.406750050 0.775336180 0.435512030
0.528555820 0.674987540 0.284504670
0.601357210 0.697317320 0.529058130
0.311800330 0.689890830 0.529629870
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)
0.47071052 0.22631058 0.49035648
0.53150415 0.48175675 0.42089046
0.32586869 0.35648231 0.67358129
0.33912540 0.59505250 0.54157801
0.33159157 0.22337551 0.57492363
0.59081025 0.33255876 0.44730671
0.28756261 0.51387488 0.68084256
0.50293151 0.64974668 0.42808352
0.32700717 0.10183651 0.65957908
0.21484115 0.22996403 0.48370284
0.64933534 0.27937164 0.32118585
0.69067573 0.33022312 0.55878261
0.14141792 0.53930646 0.67558771
0.35824068 0.57512633 0.79595255
0.40675005 0.77533618 0.43551203
0.52855582 0.67498754 0.28450467
0.60135721 0.69731732 0.52905813
0.31180033 0.68989083 0.52962987
position of ions in cartesian coordinates (Angst):
4.70710520 2.26310580 4.90356480
5.31504150 4.81756750 4.20890460
3.25868690 3.56482310 6.73581290
3.39125400 5.95052500 5.41578010
3.31591570 2.23375510 5.74923630
5.90810250 3.32558760 4.47306710
2.87562610 5.13874880 6.80842560
5.02931510 6.49746680 4.28083520
3.27007170 1.01836510 6.59579080
2.14841150 2.29964030 4.83702840
6.49335340 2.79371640 3.21185850
6.90675730 3.30223120 5.58782610
1.41417920 5.39306460 6.75587710
3.58240680 5.75126330 7.95952550
4.06750050 7.75336180 4.35512030
5.28555820 6.74987540 2.84504670
6.01357210 6.97317320 5.29058130
3.11800330 6.89890830 5.29629870
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4066 (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) : 0.3735076E+03 (-0.1430756E+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 = 1135.16859475
-Hartree energ DENC = -2927.42214813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00277806
eigenvalues EBANDS = -267.57429295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.50757827 eV
energy without entropy = 373.51035633 energy(sigma->0) = 373.50850429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3703418E+03 (-0.3579994E+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 = 1135.16859475
-Hartree energ DENC = -2927.42214813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00585038
eigenvalues EBANDS = -637.92474622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16575344 eV
energy without entropy = 3.15990306 energy(sigma->0) = 3.16380332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.9732948E+02 (-0.9697796E+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 = 1135.16859475
-Hartree energ DENC = -2927.42214813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01175587
eigenvalues EBANDS = -735.26013084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.16372569 eV
energy without entropy = -94.17548156 energy(sigma->0) = -94.16764431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4650987E+01 (-0.4639290E+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 = 1135.16859475
-Hartree energ DENC = -2927.42214813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159761
eigenvalues EBANDS = -739.91095976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.81471287 eV
energy without entropy = -98.82631048 energy(sigma->0) = -98.81857874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1009395E+00 (-0.1008875E+00)
number of electron 50.0000098 magnetization
augmentation part 2.6595198 magnetization
Broyden mixing:
rms(total) = 0.21904E+01 rms(broyden)= 0.21894E+01
rms(prec ) = 0.26935E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -2927.42214813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.61338467
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159728
eigenvalues EBANDS = -740.01189898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.91565241 eV
energy without entropy = -98.92724969 energy(sigma->0) = -98.91951817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8357560E+01 (-0.2860127E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1138543 magnetization
Broyden mixing:
rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01
rms(prec ) = 0.12635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3026.19275976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.11424104
PAW double counting = 3067.01720916 -3005.35215136
entropy T*S EENTRO = 0.01562714
eigenvalues EBANDS = -637.96400451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55809233 eV
energy without entropy = -90.57371947 energy(sigma->0) = -90.56330138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8889259E+00 (-0.1819325E+00)
number of electron 50.0000087 magnetization
augmentation part 2.0268757 magnetization
Broyden mixing:
rms(total) = 0.46926E+00 rms(broyden)= 0.46919E+00
rms(prec ) = 0.57874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.1343 1.4410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3052.51255381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22276249
PAW double counting = 4626.08684338 -4564.53409939
entropy T*S EENTRO = 0.01338470
eigenvalues EBANDS = -612.74924980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66916647 eV
energy without entropy = -89.68255116 energy(sigma->0) = -89.67362803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3943208E+00 (-0.6322853E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0473803 magnetization
Broyden mixing:
rms(total) = 0.15471E+00 rms(broyden)= 0.15469E+00
rms(prec ) = 0.21898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4542
2.1454 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3067.40869927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45372138
PAW double counting = 5322.84139583 -5261.28463863
entropy T*S EENTRO = 0.01185740
eigenvalues EBANDS = -598.69222833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27484567 eV
energy without entropy = -89.28670307 energy(sigma->0) = -89.27879813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8249759E-01 (-0.1241883E-01)
number of electron 50.0000086 magnetization
augmentation part 2.0523413 magnetization
Broyden mixing:
rms(total) = 0.44961E-01 rms(broyden)= 0.44938E-01
rms(prec ) = 0.94005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.3677 1.1727 1.1727 1.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3082.28716811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36936237
PAW double counting = 5572.47711812 -5510.96341841
entropy T*S EENTRO = 0.01192973
eigenvalues EBANDS = -584.60391774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19234808 eV
energy without entropy = -89.20427781 energy(sigma->0) = -89.19632466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1212128E-01 (-0.5302787E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0398321 magnetization
Broyden mixing:
rms(total) = 0.35145E-01 rms(broyden)= 0.35130E-01
rms(prec ) = 0.62645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5623
2.3156 2.3156 0.9083 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3091.40390130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75612754
PAW double counting = 5629.41378651 -5567.92046685
entropy T*S EENTRO = 0.01225544
eigenvalues EBANDS = -575.84177409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18022680 eV
energy without entropy = -89.19248224 energy(sigma->0) = -89.18431195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1474750E-02 (-0.1274413E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0460148 magnetization
Broyden mixing:
rms(total) = 0.12359E-01 rms(broyden)= 0.12351E-01
rms(prec ) = 0.34328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.6862 2.2779 1.0119 1.0119 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3092.96788587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69231414
PAW double counting = 5564.48088959 -5502.94554200
entropy T*S EENTRO = 0.01218723
eigenvalues EBANDS = -574.25741058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18170155 eV
energy without entropy = -89.19388878 energy(sigma->0) = -89.18576396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1560552E-02 (-0.3430169E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0464753 magnetization
Broyden mixing:
rms(total) = 0.12818E-01 rms(broyden)= 0.12816E-01
rms(prec ) = 0.25204E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6018
2.7435 2.7435 0.9324 1.2756 1.2756 1.1209 1.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3095.64206164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77356968
PAW double counting = 5569.06745592 -5507.52651470
entropy T*S EENTRO = 0.01223460
eigenvalues EBANDS = -571.67169191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18326210 eV
energy without entropy = -89.19549670 energy(sigma->0) = -89.18734030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.5978043E-02 (-0.3515052E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0444528 magnetization
Broyden mixing:
rms(total) = 0.78154E-02 rms(broyden)= 0.78112E-02
rms(prec ) = 0.13752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7050
3.8157 2.3414 2.3414 0.9262 1.1234 1.1234 0.9843 0.9843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3097.56622800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79099406
PAW double counting = 5563.24420263 -5501.69798848
entropy T*S EENTRO = 0.01235524
eigenvalues EBANDS = -569.77632153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18924014 eV
energy without entropy = -89.20159538 energy(sigma->0) = -89.19335856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2559912E-02 (-0.8752548E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0439279 magnetization
Broyden mixing:
rms(total) = 0.57627E-02 rms(broyden)= 0.57619E-02
rms(prec ) = 0.93213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7808
4.6650 2.4531 2.4531 1.2039 1.2039 0.9053 1.0326 1.0553 1.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.59385641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82093124
PAW double counting = 5570.50147682 -5508.95532639
entropy T*S EENTRO = 0.01233377
eigenvalues EBANDS = -568.78110505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19180006 eV
energy without entropy = -89.20413383 energy(sigma->0) = -89.19591131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3087257E-02 (-0.1243526E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0442685 magnetization
Broyden mixing:
rms(total) = 0.40802E-02 rms(broyden)= 0.40765E-02
rms(prec ) = 0.60646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7909
5.4730 2.6376 2.1703 1.4675 1.0437 1.0437 1.1443 1.1443 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.81188007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81273038
PAW double counting = 5565.15872575 -5503.61319035
entropy T*S EENTRO = 0.01229627
eigenvalues EBANDS = -568.55731525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19488731 eV
energy without entropy = -89.20718358 energy(sigma->0) = -89.19898607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9607771E-03 (-0.1479413E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0446072 magnetization
Broyden mixing:
rms(total) = 0.26248E-02 rms(broyden)= 0.26245E-02
rms(prec ) = 0.40248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
6.0979 2.7933 2.3686 1.9443 1.0757 1.0757 0.9262 1.0783 1.0783 1.1476
1.1476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.73964586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80378938
PAW double counting = 5564.34346066 -5502.79694431
entropy T*S EENTRO = 0.01230903
eigenvalues EBANDS = -568.62256294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19584809 eV
energy without entropy = -89.20815712 energy(sigma->0) = -89.19995110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.1181325E-02 (-0.2412395E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0447145 magnetization
Broyden mixing:
rms(total) = 0.11057E-02 rms(broyden)= 0.11033E-02
rms(prec ) = 0.18445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
6.6417 3.1773 2.3452 2.2416 1.4948 1.0465 1.0465 1.1267 1.1267 0.9917
0.9917 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.78431383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80149501
PAW double counting = 5566.55688622 -5505.01072393
entropy T*S EENTRO = 0.01232333
eigenvalues EBANDS = -568.57644216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19702941 eV
energy without entropy = -89.20935274 energy(sigma->0) = -89.20113719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4548402E-03 (-0.3979138E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0446342 magnetization
Broyden mixing:
rms(total) = 0.74840E-03 rms(broyden)= 0.74821E-03
rms(prec ) = 0.11061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9761
7.2050 3.6987 2.6029 2.1868 1.0715 1.0715 1.3651 1.1296 1.1296 1.1780
1.1780 0.9486 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.77087679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80054237
PAW double counting = 5567.20157382 -5505.65582742
entropy T*S EENTRO = 0.01231864
eigenvalues EBANDS = -568.58896082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19748426 eV
energy without entropy = -89.20980290 energy(sigma->0) = -89.20159047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1733228E-03 (-0.2267616E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0446148 magnetization
Broyden mixing:
rms(total) = 0.37560E-03 rms(broyden)= 0.37509E-03
rms(prec ) = 0.54871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
7.2953 4.1259 2.5524 2.0372 2.0372 1.9178 1.0621 1.0621 1.1329 1.1329
1.0319 1.0319 0.9293 0.9293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.77241935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80052852
PAW double counting = 5567.42513032 -5505.87928940
entropy T*S EENTRO = 0.01231311
eigenvalues EBANDS = -568.58766673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19765758 eV
energy without entropy = -89.20997069 energy(sigma->0) = -89.20176195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.9909140E-04 (-0.1318469E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0445805 magnetization
Broyden mixing:
rms(total) = 0.38076E-03 rms(broyden)= 0.38064E-03
rms(prec ) = 0.49425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0214
7.6273 4.6015 2.7748 2.5577 2.0368 1.0611 1.0611 1.4544 1.0819 1.0819
1.0921 1.0921 0.8984 0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.76115958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80037916
PAW double counting = 5567.08497462 -5505.53909662
entropy T*S EENTRO = 0.01231134
eigenvalues EBANDS = -568.59891154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19775667 eV
energy without entropy = -89.21006801 energy(sigma->0) = -89.20186045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1161790E-04 (-0.2144295E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0445637 magnetization
Broyden mixing:
rms(total) = 0.31331E-03 rms(broyden)= 0.31330E-03
rms(prec ) = 0.40133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.6689 4.6907 2.8160 2.5886 1.9651 1.3071 1.3071 1.0761 1.0761 1.4108
1.1326 1.1326 0.9852 0.9852 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.76280615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80048990
PAW double counting = 5567.09900788 -5505.55317088
entropy T*S EENTRO = 0.01231284
eigenvalues EBANDS = -568.59734783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19776829 eV
energy without entropy = -89.21008112 energy(sigma->0) = -89.20187257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6954047E-05 (-0.3566454E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0445637 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1135.16859475
-Hartree energ DENC = -3098.76619365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80055735
PAW double counting = 5567.03267505 -5505.48689742
entropy T*S EENTRO = 0.01231587
eigenvalues EBANDS = -568.59397838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19777524 eV
energy without entropy = -89.21009111 energy(sigma->0) = -89.20188053
--------------------------------------------------------------------------------------------------------
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 -79.5164 2 -78.9728 3 -80.1299 4 -80.9557 5 -93.2205
6 -92.7910 7 -93.7159 8 -92.7334 9 -39.8453 10 -39.7516
11 -39.3049 12 -39.3292 13 -40.2099 14 -40.2052 15 -38.6967
16 -38.9475 17 -39.2466 18 -44.4772
E-fermi : -5.0601 XC(G=0): -2.5891 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3659 2.00000
2 -24.3013 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.651 -16.724 -0.046 -0.023 0.015 0.058 0.028 -0.019
-16.724 20.519 0.058 0.029 -0.019 -0.073 -0.036 0.025
-0.046 0.058 -10.224 0.015 -0.043 12.625 -0.020 0.058
-0.023 0.029 0.015 -10.215 0.060 -0.020 12.613 -0.080
0.015 -0.019 -0.043 0.060 -10.302 0.058 -0.080 12.729
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0.028 -0.036 -0.020 12.613 -0.080 0.027 -15.492 0.107
-0.019 0.025 0.058 -0.080 12.729 -0.077 0.107 -15.648
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.161 0.080 -0.055 0.065 0.032 -0.022
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0.161 0.150 2.283 -0.033 0.080 0.294 -0.021 0.059
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-0.022 -0.010 0.059 -0.081 0.401 0.017 -0.022 0.074
------------------------ 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 34.18178 1358.71406 -257.72940 -92.52176 -126.01795 -686.06038
Hartree 790.93916 1723.37588 584.44143 -53.06022 -79.81010 -476.14830
E(xc) -204.35449 -203.32667 -204.63885 -0.02246 -0.23449 -0.65688
Local -1411.44496 -3623.98548 -922.97424 139.89960 200.18729 1145.46381
n-local 13.39194 15.61452 15.37011 -2.71587 0.57955 2.56095
augment 8.06574 5.74511 8.24558 0.78471 0.20784 0.37371
Kinetic 760.05618 711.75483 768.24188 8.40656 5.17270 12.90981
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6315906 -4.5746780 -1.5104267 0.7705595 0.0848341 -1.5572778
in kB -2.6140975 -7.3294453 -2.4199714 1.2345729 0.1359193 -2.4950351
external PRESSURE = -4.1211714 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
-----------------------------------------------------------------------------------------------
-.552E+02 0.199E+03 0.694E+02 0.615E+02 -.218E+03 -.786E+02 -.621E+01 0.187E+02 0.916E+01 0.167E-03 -.953E-03 -.683E-03
-.985E+02 -.381E+02 0.130E+03 0.928E+02 0.410E+02 -.138E+03 0.565E+01 -.276E+01 0.821E+01 -.574E-03 0.530E-03 -.749E-03
0.632E+02 0.705E+02 -.191E+03 -.559E+02 -.787E+02 0.208E+03 -.739E+01 0.832E+01 -.172E+02 -.554E-04 0.588E-04 -.196E-03
0.989E+02 -.105E+03 0.205E+02 -.888E+02 0.853E+02 -.363E+02 -.102E+02 0.195E+02 0.157E+02 0.182E-03 -.440E-03 -.656E-03
0.118E+03 0.148E+03 -.136E+02 -.120E+03 -.150E+03 0.121E+02 0.188E+01 0.245E+01 0.138E+01 0.420E-03 -.477E-03 -.750E-03
-.174E+03 0.644E+02 0.456E+02 0.177E+03 -.644E+02 -.462E+02 -.353E+01 0.157E+00 0.515E+00 -.717E-03 0.513E-03 -.363E-03
0.101E+03 -.786E+02 -.144E+03 -.103E+03 0.799E+02 0.147E+03 0.211E+01 -.117E+01 -.293E+01 -.278E-04 0.747E-03 -.354E-03
-.531E+02 -.145E+03 0.634E+02 0.612E+02 0.153E+03 -.672E+02 -.785E+01 -.770E+01 0.386E+01 -.353E-04 -.885E-03 -.161E-03
0.109E+02 0.422E+02 -.275E+02 -.110E+02 -.448E+02 0.294E+02 0.902E-01 0.266E+01 -.183E+01 -.113E-05 -.129E-03 -.177E-04
0.460E+02 0.159E+02 0.274E+02 -.486E+02 -.158E+02 -.295E+02 0.251E+01 -.132E+00 0.198E+01 -.636E-04 -.288E-04 -.114E-03
-.313E+02 0.206E+02 0.416E+02 0.325E+02 -.217E+02 -.443E+02 -.123E+01 0.112E+01 0.269E+01 0.380E-04 -.712E-04 -.127E-03
-.465E+02 0.758E+01 -.275E+02 0.485E+02 -.753E+01 0.298E+02 -.206E+01 0.730E-01 -.230E+01 0.868E-04 -.115E-04 0.304E-04
0.520E+02 -.130E+02 -.135E+02 -.552E+02 0.134E+02 0.136E+02 0.317E+01 -.551E+00 0.162E+00 -.952E-04 0.340E-04 -.114E-05
-.101E+02 -.238E+02 -.486E+02 0.116E+02 0.251E+02 0.512E+02 -.158E+01 -.134E+01 -.252E+01 0.369E-04 0.104E-03 0.923E-04
0.977E+01 -.442E+02 0.154E+02 -.109E+02 0.460E+02 -.155E+02 0.112E+01 -.211E+01 0.150E+00 0.119E-04 0.385E-04 -.342E-04
-.118E+02 -.225E+02 0.465E+02 0.126E+02 0.230E+02 -.498E+02 -.485E+00 -.545E+00 0.302E+01 0.477E-04 -.134E-04 -.309E-04
-.384E+02 -.295E+02 -.215E+02 0.406E+02 0.305E+02 0.236E+02 -.203E+01 -.102E+01 -.209E+01 -.949E-05 0.196E-04 -.540E-04
0.433E+02 -.964E+02 0.813E+01 -.455E+02 0.103E+03 -.916E+01 0.197E+01 -.725E+01 0.113E+01 0.822E-04 -.280E-03 0.719E-05
-----------------------------------------------------------------------------------------------
0.241E+02 -.284E+02 -.192E+02 0.426E-13 0.284E-13 -.231E-13 -.241E+02 0.284E+02 0.192E+02 -.507E-03 -.124E-02 -.416E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70711 2.26311 4.90356 0.057900 0.021607 -0.080309
5.31504 4.81757 4.20890 -0.075754 0.077283 0.132493
3.25869 3.56482 6.73581 -0.045241 0.085289 0.053382
3.39125 5.95053 5.41578 -0.050808 0.224838 -0.057221
3.31592 2.23376 5.74924 0.009565 0.024191 -0.094982
5.90810 3.32559 4.47307 -0.055864 0.104854 -0.100173
2.87563 5.13875 6.80843 -0.114072 0.083865 0.143907
5.02932 6.49747 4.28084 0.243475 -0.124455 -0.027789
3.27007 1.01837 6.59579 0.029753 -0.002415 0.080981
2.14841 2.29964 4.83703 -0.086798 -0.025935 -0.095939
6.49335 2.79372 3.21186 0.009233 0.003566 0.031995
6.90676 3.30223 5.58783 -0.024455 0.121536 -0.068058
1.41418 5.39306 6.75588 -0.099725 -0.106002 0.258657
3.58241 5.75126 7.95953 -0.080083 -0.052992 0.096692
4.06750 7.75336 4.35512 0.000207 -0.256700 -0.018628
5.28556 6.74988 2.84505 0.312677 0.036309 -0.295318
6.01357 6.97317 5.29058 0.149010 -0.000760 -0.049919
3.11800 6.89891 5.29630 -0.179020 -0.214078 0.090228
-----------------------------------------------------------------------------------
total drift: -0.008574 -0.009401 -0.006140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1977752412 eV
energy without entropy= -89.2100911087 energy(sigma->0) = -89.20188053
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.214
2 1.233 2.969 0.004 4.206
3 1.236 2.975 0.005 4.217
4 1.250 2.955 0.009 4.214
5 0.674 0.962 0.307 1.943
6 0.668 0.951 0.309 1.928
7 0.679 0.960 0.291 1.930
8 0.661 0.899 0.223 1.783
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.142 0.006 0.000 0.148
--------------------------------------------------
tot 9.15 15.65 1.15 25.96
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 158.411
User time (sec): 157.603
System time (sec): 0.808
Elapsed time (sec): 158.639
Maximum memory used (kb): 889576.
Average memory used (kb): N/A
Minor page faults: 124540
Major page faults: 0
Voluntary context switches: 4172