iterations/neb0_image08_iter71_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 2024.09.29 23:47:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.218 0.489- 6 1.64 5 1.64
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.331 0.354 0.675- 5 1.64 7 1.65
4 0.367 0.586 0.544- 8 1.64 7 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.602 0.307 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.298 0.515 0.675- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.102 0.666- 5 1.48
10 0.218 0.225 0.486- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.317 0.558- 6 1.49
13 0.152 0.538 0.665- 7 1.48
14 0.356 0.573 0.799- 7 1.49
15 0.333 0.838 0.415- 18 0.76
16 0.473 0.684 0.332- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.318 0.817 0.486- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471929500 0.217553510 0.488581780
0.556452680 0.458780920 0.401727030
0.330810620 0.354037320 0.674583100
0.366951790 0.586364370 0.543587980
0.334123120 0.221152790 0.578142050
0.601891690 0.306648300 0.443972130
0.298167140 0.515457300 0.674961540
0.503506810 0.604574830 0.454032190
0.330961560 0.101636900 0.665524570
0.218167000 0.225099510 0.485664090
0.662919850 0.243982930 0.324364060
0.696222270 0.316706260 0.558482990
0.151717590 0.537717180 0.664975060
0.355774500 0.573233160 0.799251140
0.333198460 0.838258680 0.415389540
0.473204740 0.683925110 0.332260180
0.606537760 0.670242130 0.539388540
0.317549050 0.817146770 0.486170010
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)
0.47192950 0.21755351 0.48858178
0.55645268 0.45878092 0.40172703
0.33081062 0.35403732 0.67458310
0.36695179 0.58636437 0.54358798
0.33412312 0.22115279 0.57814205
0.60189169 0.30664830 0.44397213
0.29816714 0.51545730 0.67496154
0.50350681 0.60457483 0.45403219
0.33096156 0.10163690 0.66552457
0.21816700 0.22509951 0.48566409
0.66291985 0.24398293 0.32436406
0.69622227 0.31670626 0.55848299
0.15171759 0.53771718 0.66497506
0.35577450 0.57323316 0.79925114
0.33319846 0.83825868 0.41538954
0.47320474 0.68392511 0.33226018
0.60653776 0.67024213 0.53938854
0.31754905 0.81714677 0.48617001
position of ions in cartesian coordinates (Angst):
4.71929500 2.17553510 4.88581780
5.56452680 4.58780920 4.01727030
3.30810620 3.54037320 6.74583100
3.66951790 5.86364370 5.43587980
3.34123120 2.21152790 5.78142050
6.01891690 3.06648300 4.43972130
2.98167140 5.15457300 6.74961540
5.03506810 6.04574830 4.54032190
3.30961560 1.01636900 6.65524570
2.18167000 2.25099510 4.85664090
6.62919850 2.43982930 3.24364060
6.96222270 3.16706260 5.58482990
1.51717590 5.37717180 6.64975060
3.55774500 5.73233160 7.99251140
3.33198460 8.38258680 4.15389540
4.73204740 6.83925110 3.32260180
6.06537760 6.70242130 5.39388540
3.17549050 8.17146770 4.86170010
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3767121E+03 (-0.1428438E+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 = 1106.54475372
-Hartree energ DENC = -2896.48512487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27006970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00625911
eigenvalues EBANDS = -266.34866359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.71211207 eV
energy without entropy = 376.70585295 energy(sigma->0) = 376.71002570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719658E+03 (-0.3574536E+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 = 1106.54475372
-Hartree energ DENC = -2896.48512487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27006970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00247678
eigenvalues EBANDS = -638.31070672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.74628660 eV
energy without entropy = 4.74380982 energy(sigma->0) = 4.74546101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1014416E+03 (-0.1011064E+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 = 1106.54475372
-Hartree energ DENC = -2896.48512487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27006970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485847
eigenvalues EBANDS = -739.76467482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69529980 eV
energy without entropy = -96.71015827 energy(sigma->0) = -96.70025262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4444233E+01 (-0.4433904E+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 = 1106.54475372
-Hartree energ DENC = -2896.48512487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27006970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01967189
eigenvalues EBANDS = -744.21372121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13953278 eV
energy without entropy = -101.15920467 energy(sigma->0) = -101.14609008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8658993E-01 (-0.8655279E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6987986 magnetization
Broyden mixing:
rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01
rms(prec ) = 0.27790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -2896.48512487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27006970
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01927902
eigenvalues EBANDS = -744.29991828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22612271 eV
energy without entropy = -101.24540173 energy(sigma->0) = -101.23254905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8648457E+01 (-0.3080933E+01)
number of electron 49.9999941 magnetization
augmentation part 2.1321600 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11931E+01
rms(prec ) = 0.13261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1951
1.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -2998.59040748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07497856
PAW double counting = 3168.95195543 -3107.34784659
entropy T*S EENTRO = 0.01819603
eigenvalues EBANDS = -638.86444610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57766523 eV
energy without entropy = -92.59586126 energy(sigma->0) = -92.58373058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8732166E+00 (-0.1694959E+00)
number of electron 49.9999941 magnetization
augmentation part 2.0449366 magnetization
Broyden mixing:
rms(total) = 0.48140E+00 rms(broyden)= 0.48133E+00
rms(prec ) = 0.58604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.1133 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3025.52936678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26071632
PAW double counting = 4909.64083397 -4848.16901968
entropy T*S EENTRO = 0.01588064
eigenvalues EBANDS = -613.10339806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70444867 eV
energy without entropy = -91.72032931 energy(sigma->0) = -91.70974222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811033E+00 (-0.5547576E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0645056 magnetization
Broyden mixing:
rms(total) = 0.16278E+00 rms(broyden)= 0.16276E+00
rms(prec ) = 0.22295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1924 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3041.39409309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55866522
PAW double counting = 5687.81625857 -5626.35623963
entropy T*S EENTRO = 0.01441893
eigenvalues EBANDS = -598.14226033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32334542 eV
energy without entropy = -91.33776435 energy(sigma->0) = -91.32815173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8442594E-01 (-0.1309309E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0666120 magnetization
Broyden mixing:
rms(total) = 0.42595E-01 rms(broyden)= 0.42572E-01
rms(prec ) = 0.86983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
2.4710 1.0966 1.0966 1.7283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3057.32703582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55758625
PAW double counting = 5995.99111388 -5934.58501748
entropy T*S EENTRO = 0.01431723
eigenvalues EBANDS = -583.06978845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23891948 eV
energy without entropy = -91.25323671 energy(sigma->0) = -91.24369189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9562625E-02 (-0.4846865E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0556852 magnetization
Broyden mixing:
rms(total) = 0.31202E-01 rms(broyden)= 0.31190E-01
rms(prec ) = 0.54184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6563
2.5067 2.5067 0.9491 1.1595 1.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3067.80795327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96569944
PAW double counting = 6010.71169120 -5949.32093453
entropy T*S EENTRO = 0.01463845
eigenvalues EBANDS = -572.97240306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22935685 eV
energy without entropy = -91.24399530 energy(sigma->0) = -91.23423634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4891341E-02 (-0.1531321E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0638411 magnetization
Broyden mixing:
rms(total) = 0.16549E-01 rms(broyden)= 0.16540E-01
rms(prec ) = 0.31201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6758
2.8249 1.9980 1.9980 0.9395 1.1472 1.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3068.86398233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84977439
PAW double counting = 5917.38589626 -5855.94411704
entropy T*S EENTRO = 0.01456990
eigenvalues EBANDS = -571.85629429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23424819 eV
energy without entropy = -91.24881810 energy(sigma->0) = -91.23910483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2771533E-02 (-0.3156530E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0644932 magnetization
Broyden mixing:
rms(total) = 0.13245E-01 rms(broyden)= 0.13244E-01
rms(prec ) = 0.21185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8103
3.7480 2.6046 1.9818 0.9664 1.0629 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3071.83004549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95034257
PAW double counting = 5940.68967883 -5879.24548131
entropy T*S EENTRO = 0.01451409
eigenvalues EBANDS = -568.99593334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23701973 eV
energy without entropy = -91.25153381 energy(sigma->0) = -91.24185776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4012353E-02 (-0.2640589E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0603589 magnetization
Broyden mixing:
rms(total) = 0.51458E-02 rms(broyden)= 0.51385E-02
rms(prec ) = 0.92576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
4.3420 2.5057 2.2407 1.3057 0.9703 1.0391 1.1403 1.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3073.69275731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98114607
PAW double counting = 5947.79585347 -5886.35657373
entropy T*S EENTRO = 0.01458061
eigenvalues EBANDS = -567.16318611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24103208 eV
energy without entropy = -91.25561269 energy(sigma->0) = -91.24589229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2902747E-02 (-0.4764322E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0605479 magnetization
Broyden mixing:
rms(total) = 0.34348E-02 rms(broyden)= 0.34337E-02
rms(prec ) = 0.57314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
5.7753 2.7356 2.4682 1.6744 0.9156 1.0746 1.0746 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.18161670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98610155
PAW double counting = 5952.52137922 -5891.08167544
entropy T*S EENTRO = 0.01461285
eigenvalues EBANDS = -566.68264124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24393483 eV
energy without entropy = -91.25854768 energy(sigma->0) = -91.24880578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2269556E-02 (-0.2118755E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0604445 magnetization
Broyden mixing:
rms(total) = 0.30874E-02 rms(broyden)= 0.30872E-02
rms(prec ) = 0.42520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9623
6.1969 2.7585 2.3389 1.9410 1.1565 1.1565 0.9385 0.9385 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.41599921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98735678
PAW double counting = 5952.79870466 -5891.36077471
entropy T*S EENTRO = 0.01460822
eigenvalues EBANDS = -566.45000503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24620438 eV
energy without entropy = -91.26081260 energy(sigma->0) = -91.25107379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9155222E-03 (-0.1898740E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0615002 magnetization
Broyden mixing:
rms(total) = 0.12644E-02 rms(broyden)= 0.12624E-02
rms(prec ) = 0.20450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
6.9356 3.2441 2.5407 2.0227 1.3585 0.9369 0.9369 1.1434 1.1434 1.0792
1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.21379737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97252430
PAW double counting = 5945.06727305 -5883.62643870
entropy T*S EENTRO = 0.01458575
eigenvalues EBANDS = -566.64117186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24711990 eV
energy without entropy = -91.26170565 energy(sigma->0) = -91.25198182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.5085919E-03 (-0.3946622E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0615346 magnetization
Broyden mixing:
rms(total) = 0.13548E-02 rms(broyden)= 0.13546E-02
rms(prec ) = 0.17173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0947
7.3004 3.7436 2.6159 2.3084 1.8443 1.1502 1.1502 1.1150 1.1150 0.8937
0.9501 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20919213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97199648
PAW double counting = 5945.45911333 -5884.01856614
entropy T*S EENTRO = 0.01459476
eigenvalues EBANDS = -566.64547971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24762850 eV
energy without entropy = -91.26222326 energy(sigma->0) = -91.25249342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2217066E-03 (-0.3362080E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0612645 magnetization
Broyden mixing:
rms(total) = 0.60224E-03 rms(broyden)= 0.60187E-03
rms(prec ) = 0.75597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0772
7.4704 4.2503 2.5479 2.5479 1.8228 1.0398 1.0398 1.1466 1.1466 1.0664
1.0664 0.9292 0.9292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20108491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97227898
PAW double counting = 5946.31815474 -5884.87796394
entropy T*S EENTRO = 0.01460405
eigenvalues EBANDS = -566.65374404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24785020 eV
energy without entropy = -91.26245425 energy(sigma->0) = -91.25271822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4216420E-04 (-0.4711416E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0611699 magnetization
Broyden mixing:
rms(total) = 0.23738E-03 rms(broyden)= 0.23721E-03
rms(prec ) = 0.33474E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
7.6518 4.3908 2.6481 2.3674 1.8034 1.2065 1.2065 1.1984 1.1984 1.2105
1.2105 0.9555 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20045397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97235172
PAW double counting = 5946.71571750 -5885.27563187
entropy T*S EENTRO = 0.01459741
eigenvalues EBANDS = -566.65437806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24789237 eV
energy without entropy = -91.26248978 energy(sigma->0) = -91.25275817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3259941E-04 (-0.7080033E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0611495 magnetization
Broyden mixing:
rms(total) = 0.37099E-03 rms(broyden)= 0.37077E-03
rms(prec ) = 0.47717E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0841
7.9022 4.7880 2.8307 2.6444 1.9587 1.9587 0.9768 0.9768 1.1441 1.1441
1.1055 1.1055 0.9301 0.9301 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20747866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97281568
PAW double counting = 5946.99323308 -5885.55320060
entropy T*S EENTRO = 0.01459095
eigenvalues EBANDS = -566.64779032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24792497 eV
energy without entropy = -91.26251591 energy(sigma->0) = -91.25278862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1242580E-04 (-0.1846274E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0611330 magnetization
Broyden mixing:
rms(total) = 0.29033E-03 rms(broyden)= 0.29031E-03
rms(prec ) = 0.36343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.9127 4.8761 2.8948 2.6194 1.9420 1.9420 1.0839 1.0839 1.1344 1.1344
1.1097 1.1097 0.9329 0.9329 0.8701 0.8701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20773223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97290568
PAW double counting = 5947.20257683 -5885.76261127
entropy T*S EENTRO = 0.01459509
eigenvalues EBANDS = -566.64757640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24793739 eV
energy without entropy = -91.26253248 energy(sigma->0) = -91.25280242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1575061E-05 (-0.2038468E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0611330 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.54475372
-Hartree energ DENC = -3074.20759265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97290440
PAW double counting = 5947.23275573 -5885.79280211
entropy T*S EENTRO = 0.01459951
eigenvalues EBANDS = -566.64770876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24793897 eV
energy without entropy = -91.26253848 energy(sigma->0) = -91.25280547
--------------------------------------------------------------------------------------------------------
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 -79.6941 2 -79.6727 3 -79.7390 4 -79.7110 5 -93.1241
6 -93.0992 7 -93.1817 8 -93.0980 9 -39.7057 10 -39.6678
11 -39.7076 12 -39.6457 13 -39.7458 14 -39.7484 15 -40.3096
16 -39.6441 17 -39.6549 18 -40.3335
E-fermi : -5.7379 XC(G=0): -2.5804 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3441 2.00000
2 -23.8087 2.00000
3 -23.7999 2.00000
4 -23.2438 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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--------------------------------------------------------------------------------------------------------
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 20.568 0.056 0.027 -0.003 -0.071 -0.034 0.004
-0.044 0.056 -10.251 0.012 -0.038 12.663 -0.016 0.051
-0.021 0.027 0.012 -10.253 0.063 -0.016 12.666 -0.084
0.003 -0.003 -0.038 0.063 -10.345 0.051 -0.084 12.788
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0.027 -0.034 -0.016 12.666 -0.084 0.021 -15.566 0.113
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.156 0.072 -0.009 0.063 0.029 -0.004
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0.156 0.143 2.272 -0.028 0.076 0.282 -0.017 0.052
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-0.004 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 71.70119 1259.13898 -224.29753 -74.81552 -48.23355 -724.50194
Hartree 784.83415 1709.77423 579.58851 -57.03017 -36.82752 -470.83715
E(xc) -204.79487 -204.17417 -204.85202 -0.08646 -0.07310 -0.62407
Local -1437.37686 -3529.98734 -939.64462 131.13641 82.96845 1171.46906
n-local 15.41426 14.71091 15.21136 0.18566 0.38125 0.48761
augment 7.61447 6.97414 7.82537 0.01470 0.00572 0.77880
Kinetic 752.98942 734.67179 755.68570 0.15470 1.73775 23.11113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0851960 -1.3584105 -2.9501853 -0.4406782 -0.0409897 -0.1165609
in kB -3.3408537 -2.1764145 -4.7267200 -0.7060447 -0.0656727 -0.1867513
external PRESSURE = -3.4146628 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.195E+03 0.652E+02 0.369E+02 -.213E+03 -.739E+02 -.121E+01 0.179E+02 0.876E+01 0.177E-04 -.711E-03 -.267E-03
-.118E+03 -.424E+02 0.170E+03 0.119E+03 0.433E+02 -.189E+03 -.138E+01 -.944E+00 0.190E+02 0.533E-04 0.142E-03 -.305E-03
0.677E+02 0.621E+02 -.194E+03 -.620E+02 -.675E+02 0.212E+03 -.571E+01 0.549E+01 -.186E+02 0.808E-04 -.133E-03 0.626E-03
0.980E+02 -.153E+03 0.124E+02 -.111E+03 0.163E+03 -.206E+02 0.132E+02 -.100E+02 0.827E+01 -.339E-04 0.193E-03 0.151E-04
0.117E+03 0.142E+03 -.160E+02 -.120E+03 -.144E+03 0.158E+02 0.289E+01 0.196E+01 0.107E+00 0.510E-03 0.305E-03 0.527E-04
-.172E+03 0.757E+02 0.402E+02 0.175E+03 -.763E+02 -.399E+02 -.310E+01 0.796E+00 -.376E+00 -.473E-03 -.429E-03 0.116E-03
0.109E+03 -.852E+02 -.138E+03 -.111E+03 0.868E+02 0.140E+03 0.174E+01 -.165E+01 -.209E+01 0.203E-03 -.422E-03 -.230E-05
-.810E+02 -.154E+03 0.565E+02 0.829E+02 0.157E+03 -.573E+02 -.188E+01 -.249E+01 0.667E+00 -.166E-03 0.760E-04 0.889E-04
0.108E+02 0.415E+02 -.295E+02 -.109E+02 -.442E+02 0.315E+02 0.710E-01 0.261E+01 -.191E+01 0.929E-06 -.446E-04 0.281E-04
0.464E+02 0.150E+02 0.268E+02 -.489E+02 -.149E+02 -.289E+02 0.249E+01 -.773E-01 0.199E+01 -.126E-04 -.504E-05 -.636E-05
-.315E+02 0.242E+02 0.393E+02 0.329E+02 -.256E+02 -.419E+02 -.133E+01 0.135E+01 0.262E+01 0.144E-04 -.510E-04 -.631E-04
-.459E+02 0.665E+01 -.295E+02 0.480E+02 -.648E+01 0.320E+02 -.200E+01 -.221E+00 -.244E+01 0.387E-04 -.499E-05 0.584E-04
0.517E+02 -.141E+02 -.104E+02 -.549E+02 0.146E+02 0.102E+02 0.316E+01 -.483E+00 0.225E+00 -.436E-04 -.115E-04 0.470E-04
-.611E+01 -.237E+02 -.489E+02 0.734E+01 0.250E+02 0.516E+02 -.124E+01 -.124E+01 -.267E+01 0.212E-04 0.149E-04 0.631E-04
0.693E+01 -.197E+02 0.301E+02 -.602E+01 0.213E+02 -.347E+02 -.101E+01 -.138E+01 0.470E+01 0.415E-04 0.286E-04 0.285E-04
0.223E+00 -.320E+02 0.434E+02 -.854E+00 0.336E+02 -.460E+02 0.650E+00 -.171E+01 0.265E+01 0.101E-04 0.671E-04 -.534E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.337E+02 0.215E+02 -.217E+01 -.140E+01 -.180E+01 0.515E-05 0.418E-04 0.270E-04
0.176E+02 -.150E+02 -.129E+02 -.187E+02 0.138E+02 0.174E+02 0.107E+01 0.144E+01 -.469E+01 0.437E-04 0.272E-04 0.226E-04
-----------------------------------------------------------------------------------------------
-.427E+01 -.993E+01 -.144E+02 -.213E-13 0.160E-13 0.213E-13 0.428E+01 0.994E+01 0.144E+02 0.311E-03 -.917E-03 0.476E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71930 2.17554 4.88582 -0.109611 -0.117712 0.050072
5.56453 4.58781 4.01727 0.110642 -0.109976 -0.059022
3.30811 3.54037 6.74583 -0.027547 0.132781 0.167846
3.66952 5.86364 5.43588 -0.073152 -0.040627 0.067248
3.34123 2.21153 5.78142 0.030334 -0.078934 -0.054942
6.01892 3.06648 4.43972 0.071137 0.142532 -0.046219
2.98167 5.15457 6.74962 0.074172 -0.048706 -0.115689
5.03507 6.04575 4.54032 0.035810 0.088595 -0.085056
3.30962 1.01637 6.65525 0.025153 -0.057803 0.037729
2.18167 2.25100 4.85664 -0.081699 -0.020381 -0.080219
6.62920 2.43983 3.24364 0.012531 -0.063541 0.001732
6.96222 3.16706 5.58483 0.079729 -0.057614 0.041582
1.51718 5.37717 6.64975 -0.040801 0.002687 0.018121
3.55775 5.73233 7.99251 -0.007044 -0.029898 0.017962
3.33198 8.38259 4.15390 -0.099986 0.133615 0.161690
4.73205 6.83925 3.32260 0.017308 -0.065408 0.052125
6.06538 6.70242 5.39389 0.045738 -0.010024 -0.017932
3.17549 8.17147 4.86170 -0.062713 0.200415 -0.157028
-----------------------------------------------------------------------------------
total drift: 0.011091 0.006752 0.007131
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2479389678 eV
energy without entropy= -91.2625384774 energy(sigma->0) = -91.25280547
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.972 0.005 4.214
4 1.236 2.977 0.005 4.217
5 0.674 0.961 0.307 1.942
6 0.673 0.962 0.309 1.945
7 0.673 0.957 0.305 1.935
8 0.674 0.960 0.309 1.943
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.141
User time (sec): 156.833
System time (sec): 1.308
Elapsed time (sec): 158.490
Maximum memory used (kb): 884196.
Average memory used (kb): N/A
Minor page faults: 126806
Major page faults: 0
Voluntary context switches: 5139