./iterations/neb0_image06_iter220_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:45:53
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 0.475 0.228 0.487- 6 1.63 5 1.64
2 0.575 0.478 0.475- 6 1.62 8 1.63
3 0.296 0.352 0.652- 7 1.64 5 1.65
4 0.330 0.577 0.504- 7 1.66 8 1.72
5 0.331 0.217 0.565- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.608 0.320 0.460- 12 1.48 11 1.48 2 1.62 1 1.63
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.489 0.613 0.447- 16 1.48 17 1.51 2 1.63 4 1.72
9 0.335 0.106 0.662- 5 1.48
10 0.225 0.196 0.463- 5 1.48
11 0.653 0.297 0.320- 6 1.48
12 0.712 0.293 0.561- 6 1.48
13 0.146 0.546 0.697- 7 1.49
14 0.382 0.577 0.746- 7 1.48
15 0.389 0.811 0.526- 18 0.76
16 0.470 0.651 0.306- 8 1.48
17 0.588 0.714 0.501- 8 1.51
18 0.322 0.781 0.505- 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)
0.475192610 0.228319000 0.487263520
0.574765550 0.477902940 0.475131260
0.296370860 0.352452590 0.652171720
0.329776620 0.576719870 0.503820270
0.330752590 0.217158980 0.564968220
0.607959880 0.319633350 0.459721900
0.284755900 0.516248980 0.652177640
0.488560070 0.613198880 0.447477060
0.334989140 0.106050000 0.662485540
0.225200590 0.195759690 0.462740830
0.652841690 0.296710860 0.320494720
0.712374950 0.292722120 0.561067360
0.145520850 0.545708720 0.697171850
0.382049550 0.576669730 0.745867130
0.389064120 0.811419150 0.526148080
0.469706310 0.651271050 0.306002480
0.588076670 0.713854810 0.500868050
0.322127990 0.780717200 0.505480490
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)
0.47519261 0.22831900 0.48726352
0.57476555 0.47790294 0.47513126
0.29637086 0.35245259 0.65217172
0.32977662 0.57671987 0.50382027
0.33075259 0.21715898 0.56496822
0.60795988 0.31963335 0.45972190
0.28475590 0.51624898 0.65217764
0.48856007 0.61319888 0.44747706
0.33498914 0.10605000 0.66248554
0.22520059 0.19575969 0.46274083
0.65284169 0.29671086 0.32049472
0.71237495 0.29272212 0.56106736
0.14552085 0.54570872 0.69717185
0.38204955 0.57666973 0.74586713
0.38906412 0.81141915 0.52614808
0.46970631 0.65127105 0.30600248
0.58807667 0.71385481 0.50086805
0.32212799 0.78071720 0.50548049
position of ions in cartesian coordinates (Angst):
4.75192610 2.28319000 4.87263520
5.74765550 4.77902940 4.75131260
2.96370860 3.52452590 6.52171720
3.29776620 5.76719870 5.03820270
3.30752590 2.17158980 5.64968220
6.07959880 3.19633350 4.59721900
2.84755900 5.16248980 6.52177640
4.88560070 6.13198880 4.47477060
3.34989140 1.06050000 6.62485540
2.25200590 1.95759690 4.62740830
6.52841690 2.96710860 3.20494720
7.12374950 2.92722120 5.61067360
1.45520850 5.45708720 6.97171850
3.82049550 5.76669730 7.45867130
3.89064120 8.11419150 5.26148080
4.69706310 6.51271050 3.06002480
5.88076670 7.13854810 5.00868050
3.22127990 7.80717200 5.05480490
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4062 (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 : 640
total energy-change (2. order) : 0.3708792E+03 (-0.1435196E+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 = 1149.33060007
-Hartree energ DENC = -2940.62556095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44459297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00630258
eigenvalues EBANDS = -270.98899652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.87915098 eV
energy without entropy = 370.88545356 energy(sigma->0) = 370.88125184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3672299E+03 (-0.3551989E+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 = 1149.33060007
-Hartree energ DENC = -2940.62556095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44459297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146514
eigenvalues EBANDS = -638.22661903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.64929620 eV
energy without entropy = 3.64783106 energy(sigma->0) = 3.64880782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9920642E+02 (-0.9886120E+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 = 1149.33060007
-Hartree energ DENC = -2940.62556095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44459297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01833819
eigenvalues EBANDS = -737.44990872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55712044 eV
energy without entropy = -95.57545863 energy(sigma->0) = -95.56323317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4776223E+01 (-0.4761843E+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 = 1149.33060007
-Hartree energ DENC = -2940.62556095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44459297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02635610
eigenvalues EBANDS = -742.23414961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33334343 eV
energy without entropy = -100.35969953 energy(sigma->0) = -100.34212879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9886805E-01 (-0.9881868E-01)
number of electron 49.9999869 magnetization
augmentation part 2.6887249 magnetization
Broyden mixing:
rms(total) = 0.22576E+01 rms(broyden)= 0.22567E+01
rms(prec ) = 0.27595E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -2940.62556095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44459297
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02594686
eigenvalues EBANDS = -742.33260842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43221148 eV
energy without entropy = -100.45815834 energy(sigma->0) = -100.44086043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8575931E+01 (-0.3032688E+01)
number of electron 49.9999888 magnetization
augmentation part 2.1221853 magnetization
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11823E+01
rms(prec ) = 0.13146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3042.01360626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.16695278
PAW double counting = 3139.19673137 -3077.56178177
entropy T*S EENTRO = 0.01914127
eigenvalues EBANDS = -637.62946926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85628060 eV
energy without entropy = -91.87542187 energy(sigma->0) = -91.86266103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8394798E+00 (-0.1759948E+00)
number of electron 49.9999890 magnetization
augmentation part 2.0323614 magnetization
Broyden mixing:
rms(total) = 0.48122E+00 rms(broyden)= 0.48115E+00
rms(prec ) = 0.58639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2720
1.1220 1.4220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3068.78333919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.29626849
PAW double counting = 4834.82107331 -4773.30661288
entropy T*S EENTRO = 0.01672192
eigenvalues EBANDS = -612.02666370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.01680078 eV
energy without entropy = -91.03352270 energy(sigma->0) = -91.02237475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3782487E+00 (-0.5653824E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0550459 magnetization
Broyden mixing:
rms(total) = 0.16578E+00 rms(broyden)= 0.16577E+00
rms(prec ) = 0.22681E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1827 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3084.28380433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53886769
PAW double counting = 5572.85845246 -5511.34301609
entropy T*S EENTRO = 0.01498525
eigenvalues EBANDS = -597.38978831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63855206 eV
energy without entropy = -90.65353731 energy(sigma->0) = -90.64354714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8842600E-01 (-0.1287484E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0557847 magnetization
Broyden mixing:
rms(total) = 0.42863E-01 rms(broyden)= 0.42840E-01
rms(prec ) = 0.87311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.3779 1.0892 1.0892 1.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3100.63062696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54585376
PAW double counting = 5871.05576704 -5809.59707991
entropy T*S EENTRO = 0.01465796
eigenvalues EBANDS = -581.90444922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55012606 eV
energy without entropy = -90.56478402 energy(sigma->0) = -90.55501204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1009180E-01 (-0.3536784E-02)
number of electron 49.9999890 magnetization
augmentation part 2.0473379 magnetization
Broyden mixing:
rms(total) = 0.28449E-01 rms(broyden)= 0.28439E-01
rms(prec ) = 0.54683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6537
2.5049 2.5049 0.9571 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3109.47353565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89231731
PAW double counting = 5890.07050738 -5828.62282130
entropy T*S EENTRO = 0.01486888
eigenvalues EBANDS = -573.38712214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54003426 eV
energy without entropy = -90.55490314 energy(sigma->0) = -90.54499055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4110489E-02 (-0.9651007E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0531701 magnetization
Broyden mixing:
rms(total) = 0.15122E-01 rms(broyden)= 0.15115E-01
rms(prec ) = 0.31065E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
2.6950 1.9216 1.5766 0.9870 1.1712 1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3112.35990367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86565804
PAW double counting = 5810.80548805 -5749.31614760
entropy T*S EENTRO = 0.01496538
eigenvalues EBANDS = -570.51995621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54414475 eV
energy without entropy = -90.55911013 energy(sigma->0) = -90.54913321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2521103E-02 (-0.2835284E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0505261 magnetization
Broyden mixing:
rms(total) = 0.82271E-02 rms(broyden)= 0.82240E-02
rms(prec ) = 0.19933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7093
3.3459 2.4539 1.9898 1.1182 1.1182 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3115.05013580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96959095
PAW double counting = 5836.99554761 -5775.51040192
entropy T*S EENTRO = 0.01489557
eigenvalues EBANDS = -567.93191353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.54666585 eV
energy without entropy = -90.56156142 energy(sigma->0) = -90.55163104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3898540E-02 (-0.1735290E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0519231 magnetization
Broyden mixing:
rms(total) = 0.70565E-02 rms(broyden)= 0.70548E-02
rms(prec ) = 0.12052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.5597 2.3968 2.3968 0.9380 1.1230 1.1230 1.1339 1.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3116.64377994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96007287
PAW double counting = 5819.28394335 -5757.78560258
entropy T*S EENTRO = 0.01489561
eigenvalues EBANDS = -566.34584498
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55056439 eV
energy without entropy = -90.56546000 energy(sigma->0) = -90.55552960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3407123E-02 (-0.1082553E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0509379 magnetization
Broyden mixing:
rms(total) = 0.39556E-02 rms(broyden)= 0.39519E-02
rms(prec ) = 0.69920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8571
5.2354 2.6732 2.2116 1.3647 0.9201 1.1056 1.1056 1.0491 1.0491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.51675405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97786629
PAW double counting = 5828.28676485 -5766.79280913
entropy T*S EENTRO = 0.01497838
eigenvalues EBANDS = -565.48976913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55397152 eV
energy without entropy = -90.56894990 energy(sigma->0) = -90.55896431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1836525E-02 (-0.2960414E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0503767 magnetization
Broyden mixing:
rms(total) = 0.37120E-02 rms(broyden)= 0.37111E-02
rms(prec ) = 0.54333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
5.9400 2.7456 2.3427 1.8512 0.9604 0.9604 1.1056 1.1056 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.79787490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97906370
PAW double counting = 5831.09632723 -5769.60339149
entropy T*S EENTRO = 0.01495444
eigenvalues EBANDS = -565.21063830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55580804 eV
energy without entropy = -90.57076248 energy(sigma->0) = -90.56079285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1617198E-02 (-0.3788525E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0506011 magnetization
Broyden mixing:
rms(total) = 0.18659E-02 rms(broyden)= 0.18636E-02
rms(prec ) = 0.28396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0192
6.8310 3.2446 2.5856 1.9910 1.2930 1.1377 1.1377 0.9612 0.9040 1.0626
1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.84215050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97433310
PAW double counting = 5829.87172113 -5768.37841874
entropy T*S EENTRO = 0.01491704
eigenvalues EBANDS = -565.16357853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55742524 eV
energy without entropy = -90.57234227 energy(sigma->0) = -90.56239758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.7175820E-03 (-0.1093555E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0510658 magnetization
Broyden mixing:
rms(total) = 0.12787E-02 rms(broyden)= 0.12779E-02
rms(prec ) = 0.16503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
7.1786 3.5269 2.5711 2.0931 1.5575 1.1323 1.1323 0.9230 0.9961 0.9961
1.0106 1.0106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.74070473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96802522
PAW double counting = 5828.50549638 -5767.01132376
entropy T*S EENTRO = 0.01492095
eigenvalues EBANDS = -565.26030816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55814282 eV
energy without entropy = -90.57306377 energy(sigma->0) = -90.56311647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2214171E-03 (-0.2161264E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0510616 magnetization
Broyden mixing:
rms(total) = 0.84396E-03 rms(broyden)= 0.84388E-03
rms(prec ) = 0.10950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1062
7.5337 4.2900 2.6214 2.6214 1.8169 1.0634 1.0634 1.1583 1.1583 0.9315
0.9315 1.0955 1.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.71502961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96682081
PAW double counting = 5828.27188667 -5766.77762089
entropy T*S EENTRO = 0.01491759
eigenvalues EBANDS = -565.28509007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55836424 eV
energy without entropy = -90.57328183 energy(sigma->0) = -90.56333677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1337678E-03 (-0.2291593E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0508945 magnetization
Broyden mixing:
rms(total) = 0.20738E-03 rms(broyden)= 0.20683E-03
rms(prec ) = 0.30767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0984
7.6691 4.4882 2.5645 2.5645 1.8808 1.8808 1.0525 1.0525 1.1482 1.1482
1.0446 1.0446 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.71110961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96703058
PAW double counting = 5828.75617229 -5767.26214422
entropy T*S EENTRO = 0.01492442
eigenvalues EBANDS = -565.28912274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55849801 eV
energy without entropy = -90.57342242 energy(sigma->0) = -90.56347281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2681076E-04 (-0.6278474E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0508807 magnetization
Broyden mixing:
rms(total) = 0.37852E-03 rms(broyden)= 0.37835E-03
rms(prec ) = 0.46774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0896
7.8478 4.7603 2.6601 2.6601 2.3591 1.7816 1.0690 1.0690 1.1528 1.1528
1.0699 1.0699 0.9154 0.9154 0.8600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.72080508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96758138
PAW double counting = 5829.13019856 -5767.63627949
entropy T*S EENTRO = 0.01492523
eigenvalues EBANDS = -565.27989668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55852482 eV
energy without entropy = -90.57345004 energy(sigma->0) = -90.56349989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.9905418E-05 (-0.1414348E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0508807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.33060007
-Hartree energ DENC = -3117.72215882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96766534
PAW double counting = 5828.95170182 -5767.45778849
entropy T*S EENTRO = 0.01492354
eigenvalues EBANDS = -565.27862937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55853472 eV
energy without entropy = -90.57345826 energy(sigma->0) = -90.56350924
--------------------------------------------------------------------------------------------------------
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 -79.7341 2 -79.7181 3 -79.6607 4 -79.5167 5 -93.1171
6 -93.0586 7 -93.1245 8 -93.3282 9 -39.6584 10 -39.6415
11 -39.6647 12 -39.6564 13 -39.8004 14 -39.6211 15 -40.6253
16 -39.7764 17 -39.6539 18 -40.7607
E-fermi : -5.6878 XC(G=0): -2.5607 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3124 2.00000
2 -23.7925 2.00000
3 -23.6861 2.00000
4 -23.1333 2.00000
5 -14.2376 2.00000
6 -13.1991 2.00000
7 -12.8261 2.00000
8 -11.0688 2.00000
9 -10.6442 2.00000
10 -9.7910 2.00000
11 -9.5790 2.00000
12 -9.2969 2.00000
13 -9.1932 2.00000
14 -8.8644 2.00000
15 -8.6867 2.00000
16 -8.3847 2.00000
17 -8.1729 2.00000
18 -7.5433 2.00000
19 -7.4137 2.00000
20 -7.1733 2.00000
21 -6.9907 2.00000
22 -6.4599 2.00000
23 -6.2014 2.00170
24 -6.1271 2.00806
25 -5.8445 1.97144
26 0.0956 0.00000
27 0.2287 0.00000
28 0.4517 0.00000
29 0.5797 0.00000
30 0.7877 0.00000
31 1.2137 0.00000
32 1.3746 0.00000
33 1.4830 0.00000
34 1.5861 0.00000
35 1.6281 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3128 2.00000
2 -23.7929 2.00000
3 -23.6866 2.00000
4 -23.1339 2.00000
5 -14.2378 2.00000
6 -13.1994 2.00000
7 -12.8265 2.00000
8 -11.0694 2.00000
9 -10.6440 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.038 -0.024 0.004 0.048 0.030 -0.005
-16.771 20.579 0.049 0.031 -0.005 -0.061 -0.039 0.006
-0.038 0.049 -10.261 0.010 -0.046 12.676 -0.014 0.062
-0.024 0.031 0.010 -10.250 0.052 -0.014 12.662 -0.069
0.004 -0.005 -0.046 0.052 -10.361 0.062 -0.069 12.811
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-0.005 0.006 0.062 -0.069 12.811 -0.083 0.093 -15.761
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.137 0.081 -0.013 0.055 0.033 -0.006
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0.137 0.124 2.279 -0.027 0.097 0.286 -0.015 0.064
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-0.006 -0.003 0.064 -0.070 0.424 0.018 -0.020 0.080
------------------------ 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 407.95370 1299.71928 -558.34452 -57.41506 -85.77867 -589.11093
Hartree 1049.25148 1732.18042 336.28253 -46.14412 -60.42259 -392.36547
E(xc) -204.37721 -203.93133 -205.11156 -0.04817 0.04080 -0.45380
Local -2029.75358 -3590.90973 -372.55673 103.30080 146.18714 966.29655
n-local 15.52272 14.29059 15.24853 1.41519 -1.44197 0.34235
augment 7.22563 6.97709 8.00770 -0.16167 0.14899 0.49984
Kinetic 740.95052 735.65801 766.33329 -3.24978 1.83495 16.07757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6936846 1.5173816 -2.6077108 -2.3028063 0.5686602 1.2861034
in kB -9.1222924 2.4311144 -4.1780151 -3.6895041 0.9110945 2.0605657
external PRESSURE = -3.6230644 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
-----------------------------------------------------------------------------------------------
-.468E+02 0.190E+03 0.767E+02 0.483E+02 -.206E+03 -.865E+02 -.171E+01 0.155E+02 0.991E+01 0.135E-03 -.610E-03 -.173E-03
-.183E+03 -.649E+02 0.223E+02 0.195E+03 0.702E+02 -.130E+02 -.116E+02 -.529E+01 -.940E+01 -.117E-03 0.614E-03 0.887E-04
0.118E+03 0.692E+02 -.174E+03 -.123E+03 -.752E+02 0.191E+03 0.478E+01 0.593E+01 -.170E+02 -.347E-03 0.820E-04 0.101E-02
0.149E+03 -.118E+03 0.936E+02 -.166E+03 0.122E+03 -.112E+03 0.177E+02 -.472E+01 0.187E+02 0.122E-02 0.200E-03 0.769E-03
0.101E+03 0.153E+03 -.822E+01 -.104E+03 -.155E+03 0.838E+01 0.244E+01 0.295E+01 -.679E-01 0.123E-03 0.626E-03 0.538E-03
-.171E+03 0.805E+02 0.545E+02 0.174E+03 -.804E+02 -.553E+02 -.274E+01 -.976E-01 0.714E+00 -.356E-03 0.491E-04 0.101E-03
0.983E+02 -.913E+02 -.140E+03 -.974E+02 0.932E+02 0.143E+03 -.604E+00 -.196E+01 -.323E+01 -.589E-04 -.137E-02 0.128E-02
-.530E+02 -.156E+03 0.822E+02 0.576E+02 0.157E+03 -.862E+02 -.524E+01 -.132E+01 0.418E+01 0.111E-02 0.892E-04 -.183E-03
0.758E+01 0.407E+02 -.320E+02 -.743E+01 -.433E+02 0.342E+02 -.767E-01 0.242E+01 -.215E+01 -.358E-05 -.111E-04 0.350E-04
0.410E+02 0.216E+02 0.305E+02 -.433E+02 -.220E+02 -.328E+02 0.227E+01 0.464E+00 0.219E+01 0.208E-04 -.175E-04 0.322E-04
-.280E+02 0.146E+02 0.471E+02 0.291E+02 -.153E+02 -.503E+02 -.968E+00 0.464E+00 0.303E+01 0.617E-05 -.266E-04 -.359E-04
-.451E+02 0.161E+02 -.258E+02 0.475E+02 -.168E+02 0.280E+02 -.228E+01 0.536E+00 -.222E+01 -.160E-04 0.111E-04 0.166E-04
0.461E+02 -.165E+02 -.245E+02 -.489E+02 0.173E+02 0.252E+02 0.294E+01 -.567E+00 -.104E+01 0.401E-04 -.665E-04 0.119E-03
-.165E+02 -.254E+02 -.489E+02 0.187E+02 0.267E+02 0.512E+02 -.210E+01 -.133E+01 -.201E+01 -.157E-04 -.217E-04 0.634E-04
-.130E+02 -.348E+02 -.844E+01 0.168E+02 0.374E+02 0.977E+01 -.419E+01 -.205E+01 -.141E+01 0.349E-04 0.845E-04 0.140E-04
-.142E+01 -.230E+02 0.512E+02 0.879E+00 0.237E+02 -.545E+02 0.387E+00 -.888E+00 0.310E+01 0.789E-04 0.603E-04 -.104E-04
-.352E+02 -.388E+02 -.773E+01 0.365E+02 0.407E+02 0.905E+01 -.213E+01 -.193E+01 -.951E+00 -.107E-03 -.133E-04 -.361E-04
0.310E+02 -.267E+02 0.732E+01 -.350E+02 0.254E+02 -.850E+01 0.440E+01 0.199E+01 0.128E+01 0.128E-03 0.225E-03 0.496E-04
-----------------------------------------------------------------------------------------------
-.134E+01 -.101E+02 -.365E+01 -.497E-13 0.959E-13 0.103E-12 0.133E+01 0.101E+02 0.364E+01 0.187E-02 -.901E-04 0.368E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75193 2.28319 4.87264 -0.170796 -0.156426 0.084563
5.74766 4.77903 4.75131 0.065367 0.015724 -0.116787
2.96371 3.52453 6.52172 0.072492 -0.075395 -0.047873
3.29777 5.76720 5.03820 0.890855 -0.135204 -0.082917
3.30753 2.17159 5.64968 -0.070369 0.110093 0.102147
6.07960 3.19633 4.59722 0.159532 -0.080103 -0.081311
2.84756 5.16249 6.52178 0.275613 -0.097337 -0.117189
4.88560 6.13199 4.47477 -0.645653 -0.143510 0.192584
3.34989 1.06050 6.62486 0.067551 -0.135693 0.040447
2.25201 1.95760 4.62741 -0.018479 0.002282 -0.065055
6.52842 2.96711 3.20495 0.070253 -0.177551 -0.085949
7.12375 2.92722 5.61067 0.098262 -0.207267 0.042799
1.45521 5.45709 6.97172 0.054913 0.181538 -0.377475
3.82050 5.76670 7.45867 0.099677 -0.067884 0.335231
3.89064 8.11419 5.26148 -0.395569 0.501169 -0.078016
4.69706 6.51271 3.06002 -0.155743 -0.166511 -0.205684
5.88077 7.13855 5.00868 -0.747874 0.006265 0.365377
3.22128 7.80717 5.05480 0.349971 0.625809 0.095109
-----------------------------------------------------------------------------------
total drift: -0.011960 -0.005100 -0.007713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5585347214 eV
energy without entropy= -90.5734582642 energy(sigma->0) = -90.56350924
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.219
2 1.235 2.993 0.005 4.233
3 1.236 2.974 0.005 4.215
4 1.245 2.928 0.006 4.179
5 0.672 0.956 0.306 1.935
6 0.675 0.972 0.321 1.967
7 0.673 0.956 0.299 1.928
8 0.671 0.927 0.282 1.880
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.149 0.001 0.000 0.149
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.877
User time (sec): 153.014
System time (sec): 0.864
Elapsed time (sec): 154.092
Maximum memory used (kb): 882856.
Average memory used (kb): N/A
Minor page faults: 154448
Major page faults: 0
Voluntary context switches: 2405