iterations/neb0_image06_iter31_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 21:54:39
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 0.469 0.226 0.482- 5 1.64 6 1.65
2 0.543 0.469 0.397- 6 1.64 8 1.66
3 0.332 0.367 0.667- 7 1.62 5 1.65
4 0.360 0.603 0.558- 7 1.65 8 1.80
5 0.332 0.233 0.572- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.597 0.320 0.439- 12 1.50 11 1.50 2 1.64 1 1.65
7 0.291 0.523 0.685- 14 1.48 13 1.50 3 1.62 4 1.65
8 0.497 0.622 0.443- 17 1.46 16 1.55 2 1.66 4 1.80
9 0.329 0.112 0.659- 5 1.49
10 0.216 0.235 0.479- 5 1.49
11 0.666 0.245 0.328- 6 1.50
12 0.693 0.331 0.553- 6 1.50
13 0.141 0.520 0.703- 7 1.50
14 0.340 0.557 0.821- 7 1.48
15 0.353 0.793 0.421-
16 0.524 0.683 0.303- 8 1.55
17 0.592 0.682 0.536- 8 1.46
18 0.335 0.749 0.488-
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)
0.468669410 0.226335710 0.481704820
0.543374340 0.469045570 0.396783350
0.332275600 0.367314180 0.666759550
0.360239740 0.603131660 0.557862360
0.332046350 0.232517290 0.572049840
0.597105160 0.319984900 0.438560460
0.290506170 0.522983050 0.684748730
0.497026220 0.621905930 0.443004130
0.329369780 0.112050820 0.659080360
0.215917300 0.235371260 0.478731210
0.665574540 0.245007490 0.327918040
0.692885120 0.331270580 0.553175120
0.141262330 0.520093500 0.702550620
0.339588170 0.557389580 0.820552330
0.352657850 0.793416980 0.420547210
0.524452860 0.683360380 0.303119030
0.592449230 0.682479170 0.536083890
0.334685950 0.748859880 0.487826930
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)
0.46866941 0.22633571 0.48170482
0.54337434 0.46904557 0.39678335
0.33227560 0.36731418 0.66675955
0.36023974 0.60313166 0.55786236
0.33204635 0.23251729 0.57204984
0.59710516 0.31998490 0.43856046
0.29050617 0.52298305 0.68474873
0.49702622 0.62190593 0.44300413
0.32936978 0.11205082 0.65908036
0.21591730 0.23537126 0.47873121
0.66557454 0.24500749 0.32791804
0.69288512 0.33127058 0.55317512
0.14126233 0.52009350 0.70255062
0.33958817 0.55738958 0.82055233
0.35265785 0.79341698 0.42054721
0.52445286 0.68336038 0.30311903
0.59244923 0.68247917 0.53608389
0.33468595 0.74885988 0.48782693
position of ions in cartesian coordinates (Angst):
4.68669410 2.26335710 4.81704820
5.43374340 4.69045570 3.96783350
3.32275600 3.67314180 6.66759550
3.60239740 6.03131660 5.57862360
3.32046350 2.32517290 5.72049840
5.97105160 3.19984900 4.38560460
2.90506170 5.22983050 6.84748730
4.97026220 6.21905930 4.43004130
3.29369780 1.12050820 6.59080360
2.15917300 2.35371260 4.78731210
6.65574540 2.45007490 3.27918040
6.92885120 3.31270580 5.53175120
1.41262330 5.20093500 7.02550620
3.39588170 5.57389580 8.20552330
3.52657850 7.93416980 4.20547210
5.24452860 6.83360380 3.03119030
5.92449230 6.82479170 5.36083890
3.34685950 7.48859880 4.87826930
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710324E+03 (-0.1429089E+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 = 1106.60274689
-Hartree energ DENC = -2902.25541410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30740329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00077260
eigenvalues EBANDS = -266.34641939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.03236208 eV
energy without entropy = 371.03313468 energy(sigma->0) = 371.03261961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3672833E+03 (-0.3543402E+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 = 1106.60274689
-Hartree energ DENC = -2902.25541410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30740329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00961350
eigenvalues EBANDS = -633.64007339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.74909418 eV
energy without entropy = 3.73948068 energy(sigma->0) = 3.74588968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9856895E+02 (-0.9822462E+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 = 1106.60274689
-Hartree energ DENC = -2902.25541410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30740329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776624
eigenvalues EBANDS = -732.21717129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.81985098 eV
energy without entropy = -94.83761722 energy(sigma->0) = -94.82577306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4534952E+01 (-0.4522022E+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 = 1106.60274689
-Hartree energ DENC = -2902.25541410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30740329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02178242
eigenvalues EBANDS = -736.75613906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.35480258 eV
energy without entropy = -99.37658499 energy(sigma->0) = -99.36206338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9097501E-01 (-0.9094739E-01)
number of electron 50.0000009 magnetization
augmentation part 2.6924372 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22228E+01
rms(prec ) = 0.27324E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -2902.25541410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.30740329
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02133514
eigenvalues EBANDS = -736.84666680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.44577759 eV
energy without entropy = -99.46711273 energy(sigma->0) = -99.45288930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8587717E+01 (-0.3070396E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1182055 magnetization
Broyden mixing:
rms(total) = 0.11538E+01 rms(broyden)= 0.11534E+01
rms(prec ) = 0.12866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3003.69978488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96370154
PAW double counting = 3086.73803541 -3025.07609337
entropy T*S EENTRO = 0.03116514
eigenvalues EBANDS = -632.05298245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85806053 eV
energy without entropy = -90.88922567 energy(sigma->0) = -90.86844891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8203801E+00 (-0.1651259E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0347029 magnetization
Broyden mixing:
rms(total) = 0.47559E+00 rms(broyden)= 0.47549E+00
rms(prec ) = 0.58049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1018 1.4255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3028.71827838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96612542
PAW double counting = 4665.65305604 -4604.08280062
entropy T*S EENTRO = 0.03443940
eigenvalues EBANDS = -608.12812042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03768047 eV
energy without entropy = -90.07211988 energy(sigma->0) = -90.04916028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3711866E+00 (-0.5195894E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0498109 magnetization
Broyden mixing:
rms(total) = 0.17101E+00 rms(broyden)= 0.17099E+00
rms(prec ) = 0.23069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
2.1386 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3044.83132919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21711663
PAW double counting = 5379.99532595 -5318.42317135
entropy T*S EENTRO = 0.02940218
eigenvalues EBANDS = -592.89173615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66649384 eV
energy without entropy = -89.69589602 energy(sigma->0) = -89.67629456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8526109E-01 (-0.1482150E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0549832 magnetization
Broyden mixing:
rms(total) = 0.48653E-01 rms(broyden)= 0.48628E-01
rms(prec ) = 0.91540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4205
2.2547 1.0120 1.2075 1.2075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3060.22965950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16108717
PAW double counting = 5660.17791426 -5598.65329830
entropy T*S EENTRO = 0.02944247
eigenvalues EBANDS = -578.30461692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58123274 eV
energy without entropy = -89.61067522 energy(sigma->0) = -89.59104690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9824936E-02 (-0.2354037E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0464087 magnetization
Broyden mixing:
rms(total) = 0.29571E-01 rms(broyden)= 0.29558E-01
rms(prec ) = 0.60061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.2224 2.2224 0.9092 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3066.96155168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43455293
PAW double counting = 5669.74143724 -5608.23026026
entropy T*S EENTRO = 0.03124385
eigenvalues EBANDS = -571.82472796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57140781 eV
energy without entropy = -89.60265165 energy(sigma->0) = -89.58182242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1425374E-02 (-0.9467391E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0470914 magnetization
Broyden mixing:
rms(total) = 0.15214E-01 rms(broyden)= 0.15209E-01
rms(prec ) = 0.36785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
2.4903 2.2364 1.0358 1.0358 1.1591 1.1591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3071.06165517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51958003
PAW double counting = 5621.36031076 -5559.82389082
entropy T*S EENTRO = 0.03170301
eigenvalues EBANDS = -567.83677909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57283318 eV
energy without entropy = -89.60453619 energy(sigma->0) = -89.58340085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2954488E-02 (-0.3005330E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0487463 magnetization
Broyden mixing:
rms(total) = 0.10194E-01 rms(broyden)= 0.10188E-01
rms(prec ) = 0.23567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
2.9489 2.4749 1.2517 1.2517 0.9542 1.0868 1.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3073.79169967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58123374
PAW double counting = 5607.20490408 -5545.65782742
entropy T*S EENTRO = 0.03161025
eigenvalues EBANDS = -565.18190673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57578767 eV
energy without entropy = -89.60739792 energy(sigma->0) = -89.58632442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3787390E-02 (-0.1347210E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0498725 magnetization
Broyden mixing:
rms(total) = 0.89904E-02 rms(broyden)= 0.89873E-02
rms(prec ) = 0.15463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6410
3.3578 2.5846 2.0023 0.8962 1.0575 1.0575 1.0860 1.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3075.47766265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58579843
PAW double counting = 5593.58700934 -5532.03095552
entropy T*S EENTRO = 0.03180672
eigenvalues EBANDS = -563.51346946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57957506 eV
energy without entropy = -89.61138178 energy(sigma->0) = -89.59017730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2926859E-02 (-0.7467684E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0490360 magnetization
Broyden mixing:
rms(total) = 0.40778E-02 rms(broyden)= 0.40767E-02
rms(prec ) = 0.81079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7953
4.8072 2.6366 2.2774 1.0754 1.0754 1.1861 1.1861 1.0214 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3076.75024242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61376163
PAW double counting = 5605.12235222 -5543.56797917
entropy T*S EENTRO = 0.03188223
eigenvalues EBANDS = -562.27017449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58250192 eV
energy without entropy = -89.61438415 energy(sigma->0) = -89.59312933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2876864E-02 (-0.7289056E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0471881 magnetization
Broyden mixing:
rms(total) = 0.43656E-02 rms(broyden)= 0.43628E-02
rms(prec ) = 0.62509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
5.4361 2.6725 2.2350 1.6411 0.9736 0.9736 1.0944 1.0944 1.0202 1.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.42730371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62420017
PAW double counting = 5610.81934999 -5549.26799785
entropy T*S EENTRO = 0.03197550
eigenvalues EBANDS = -561.60350097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58537878 eV
energy without entropy = -89.61735428 energy(sigma->0) = -89.59603728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1522511E-02 (-0.3213613E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0485118 magnetization
Broyden mixing:
rms(total) = 0.14391E-02 rms(broyden)= 0.14365E-02
rms(prec ) = 0.26877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8903
6.4070 2.8747 2.4945 1.8149 1.1189 1.1189 1.0247 1.0247 1.1079 0.9319
0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.27469164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60785174
PAW double counting = 5606.16826487 -5544.61286809
entropy T*S EENTRO = 0.03193802
eigenvalues EBANDS = -561.74529428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58690129 eV
energy without entropy = -89.61883931 energy(sigma->0) = -89.59754730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.7439003E-03 (-0.7163323E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0485887 magnetization
Broyden mixing:
rms(total) = 0.11259E-02 rms(broyden)= 0.11256E-02
rms(prec ) = 0.18138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8788
6.7368 2.9283 2.4249 2.1766 1.1350 1.1350 0.9310 1.0057 1.0955 1.0955
0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.29867023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60746756
PAW double counting = 5606.59919404 -5545.04416037
entropy T*S EENTRO = 0.03190516
eigenvalues EBANDS = -561.72127943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58764519 eV
energy without entropy = -89.61955035 energy(sigma->0) = -89.59828025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3825452E-03 (-0.3842115E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0485984 magnetization
Broyden mixing:
rms(total) = 0.82799E-03 rms(broyden)= 0.82777E-03
rms(prec ) = 0.12033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9743
7.3070 3.7403 2.5206 2.2977 1.6010 1.1332 1.1332 1.0619 1.0619 0.9342
0.9342 0.9703 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.25540022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60493348
PAW double counting = 5605.26725815 -5543.71193216
entropy T*S EENTRO = 0.03191028
eigenvalues EBANDS = -561.76269536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58802774 eV
energy without entropy = -89.61993802 energy(sigma->0) = -89.59866450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.2032159E-03 (-0.2404901E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0483536 magnetization
Broyden mixing:
rms(total) = 0.38403E-03 rms(broyden)= 0.38352E-03
rms(prec ) = 0.55729E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.4547 3.9913 2.5303 2.3821 1.6587 1.2050 1.2050 0.9982 0.9982 0.9244
1.0150 1.0150 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.27570649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60659215
PAW double counting = 5606.15585171 -5544.60107976
entropy T*S EENTRO = 0.03192567
eigenvalues EBANDS = -561.74371232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58823096 eV
energy without entropy = -89.62015663 energy(sigma->0) = -89.59887285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5290922E-04 (-0.4755326E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0483569 magnetization
Broyden mixing:
rms(total) = 0.18204E-03 rms(broyden)= 0.18193E-03
rms(prec ) = 0.28173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
7.7347 4.5848 2.6073 2.6073 1.8541 1.6313 1.1614 1.1614 0.9904 0.9904
1.0996 1.0996 0.9158 0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.26785602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60622745
PAW double counting = 5605.94200260 -5544.38722048
entropy T*S EENTRO = 0.03192131
eigenvalues EBANDS = -561.75125682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58828386 eV
energy without entropy = -89.62020517 energy(sigma->0) = -89.59892430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.3450702E-04 (-0.5779641E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0483193 magnetization
Broyden mixing:
rms(total) = 0.23950E-03 rms(broyden)= 0.23937E-03
rms(prec ) = 0.30993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9897
7.8860 4.7210 2.7981 2.5690 1.9472 1.7314 1.1155 1.1155 1.0154 1.0154
1.0661 1.0661 0.9993 0.9993 0.8947 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.27413828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60663547
PAW double counting = 5605.98625362 -5544.43168166
entropy T*S EENTRO = 0.03192663
eigenvalues EBANDS = -561.74521223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58831837 eV
energy without entropy = -89.62024500 energy(sigma->0) = -89.59896058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5478355E-05 (-0.1012207E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0483193 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.60274689
-Hartree energ DENC = -3077.27721207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60679773
PAW double counting = 5606.02334309 -5544.46879972
entropy T*S EENTRO = 0.03193028
eigenvalues EBANDS = -561.74228125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.58832385 eV
energy without entropy = -89.62025413 energy(sigma->0) = -89.59896728
--------------------------------------------------------------------------------------------------------
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 -79.5729 2 -79.7171 3 -79.5021 4 -79.6083 5 -93.0287
6 -93.1101 7 -93.0983 8 -93.7776 9 -39.6096 10 -39.6173
11 -39.6313 12 -39.5518 13 -39.6454 14 -39.5742 15 -40.0575
16 -39.7580 17 -39.8454 18 -40.8392
E-fermi : -5.6712 XC(G=0): -2.5875 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1899 2.00000
2 -23.7146 2.00000
3 -23.5712 2.00000
4 -23.0538 2.00000
5 -14.2784 2.00000
6 -13.0726 2.00000
7 -13.0187 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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-16.736 20.534 0.059 0.030 -0.006 -0.075 -0.037 0.008
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-0.023 0.030 0.012 -10.230 0.061 -0.016 12.634 -0.081
0.005 -0.006 -0.038 0.061 -10.318 0.050 -0.081 12.751
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.052 -0.084 0.406 0.015 -0.023 0.075
------------------------ 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 1.77452 1265.30093 -160.47487 -82.90755 -50.75610 -739.00770
Hartree 741.80486 1696.18356 639.28306 -54.78521 -37.61365 -485.92584
E(xc) -204.13004 -203.31746 -204.27169 -0.19945 -0.24789 -0.66402
Local -1323.60864 -3518.51344 -1066.58011 134.18560 86.47325 1204.94996
n-local 13.17769 13.19911 16.29903 1.05613 1.64190 -0.89752
augment 7.73502 7.08742 7.61790 0.02752 -0.24134 0.83535
Kinetic 750.41674 733.16706 752.85726 1.49382 0.44418 25.46315
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2967933 0.6402369 -7.7363432 -1.1291343 -0.2996396 4.7533689
in kB -8.4864021 1.0257730 -12.3949937 -1.8090734 -0.4800758 7.6157400
external PRESSURE = -6.6185409 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
-----------------------------------------------------------------------------------------------
-.368E+02 0.199E+03 0.693E+02 0.388E+02 -.218E+03 -.788E+02 -.185E+01 0.190E+02 0.945E+01 0.442E-03 -.387E-03 -.357E-04
-.983E+02 -.398E+02 0.167E+03 0.968E+02 0.415E+02 -.185E+03 0.135E+01 -.158E+01 0.183E+02 0.254E-03 0.123E-03 -.256E-03
0.564E+02 0.711E+02 -.178E+03 -.479E+02 -.765E+02 0.192E+03 -.836E+01 0.409E+01 -.149E+02 0.147E-03 -.167E-03 0.883E-03
0.774E+02 -.146E+03 -.989E+01 -.816E+02 0.157E+03 0.352E+01 0.486E+01 -.116E+02 0.580E+01 0.154E-03 0.730E-03 -.193E-03
0.121E+03 0.142E+03 -.170E+02 -.123E+03 -.144E+03 0.166E+02 0.216E+01 0.221E+01 0.634E+00 -.196E-03 0.400E-03 0.669E-03
-.175E+03 0.692E+02 0.424E+02 0.178E+03 -.706E+02 -.409E+02 -.287E+01 0.963E+00 -.117E+01 0.471E-03 -.323E-04 0.330E-04
0.114E+03 -.905E+02 -.138E+03 -.115E+03 0.874E+02 0.143E+03 0.112E+01 0.277E+01 -.430E+01 0.383E-03 -.506E-03 -.258E-03
-.494E+02 -.148E+03 0.636E+02 0.608E+02 0.149E+03 -.642E+02 -.116E+02 -.188E+01 0.104E+01 -.140E-03 0.154E-03 0.313E-03
0.109E+02 0.419E+02 -.288E+02 -.110E+02 -.444E+02 0.307E+02 0.471E-01 0.259E+01 -.187E+01 -.215E-04 -.657E-04 0.513E-04
0.462E+02 0.153E+02 0.269E+02 -.487E+02 -.153E+02 -.289E+02 0.244E+01 -.461E-01 0.198E+01 -.888E-04 -.242E-04 0.400E-06
-.328E+02 0.253E+02 0.358E+02 0.341E+02 -.265E+02 -.381E+02 -.143E+01 0.162E+01 0.225E+01 0.740E-04 -.623E-04 -.252E-04
-.459E+02 0.581E+01 -.287E+02 0.477E+02 -.552E+01 0.310E+02 -.199E+01 -.203E+00 -.236E+01 0.717E-04 -.210E-04 0.402E-04
0.501E+02 -.833E+01 -.173E+02 -.531E+02 0.866E+01 0.172E+02 0.301E+01 0.186E+00 -.514E+00 -.103E-03 -.577E-04 0.533E-04
-.387E+01 -.180E+02 -.506E+02 0.520E+01 0.191E+02 0.535E+02 -.985E+00 -.614E+00 -.296E+01 0.397E-04 -.225E-04 0.555E-04
0.986E+01 -.359E+02 0.299E+02 -.956E+01 0.381E+02 -.323E+02 -.640E+00 -.234E+01 0.327E+01 0.493E-04 0.260E-04 0.788E-04
-.124E+02 -.286E+02 0.424E+02 0.121E+02 0.296E+02 -.441E+02 -.697E+00 -.101E+01 0.255E+01 0.551E-04 0.592E-04 -.203E-04
-.405E+02 -.320E+02 -.210E+02 0.430E+02 0.336E+02 0.233E+02 -.215E+01 -.136E+01 -.212E+01 -.124E-04 0.395E-04 0.203E-04
0.250E+02 -.370E+02 0.447E+00 -.262E+02 0.365E+02 0.146E+01 0.124E+01 0.202E+01 -.344E+01 0.544E-04 -.657E-04 0.123E-03
-----------------------------------------------------------------------------------------------
0.163E+02 -.149E+02 -.116E+02 -.139E-12 -.142E-13 0.306E-13 -.163E+02 0.149E+02 0.116E+02 0.163E-02 0.121E-03 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68669 2.26336 4.81705 0.190328 -0.031884 -0.051740
5.43374 4.69046 3.96783 -0.095710 0.116873 0.181377
3.32276 3.67314 6.66760 0.130065 -1.310832 -0.145019
3.60240 6.03132 5.57862 0.645263 -0.527525 -0.568393
3.32046 2.32517 5.72050 -0.036318 0.156987 0.192679
5.97105 3.19985 4.38560 0.073056 -0.469600 0.234788
2.90506 5.22983 6.84749 0.153380 -0.324698 0.081009
4.97026 6.21906 4.43004 -0.161709 -0.765361 0.437793
3.29370 1.12051 6.59080 -0.012635 0.024256 0.018629
2.15917 2.35371 4.78731 -0.057474 0.017124 0.023287
6.65575 2.45007 3.27918 -0.206056 0.394090 -0.011870
6.92885 3.31271 5.53175 -0.100137 0.079744 -0.021576
1.41262 5.20094 7.02551 0.076551 0.513083 -0.644064
3.39588 5.57390 8.20552 0.343717 0.481331 -0.116158
3.52658 7.93417 4.20547 -0.337273 -0.091772 0.840836
5.24453 6.83360 3.03119 -1.013526 -0.036434 0.872679
5.92449 6.82479 5.36084 0.308108 0.239615 0.203323
3.34686 7.48860 4.87827 0.100367 1.535003 -1.527580
-----------------------------------------------------------------------------------
total drift: -0.003654 0.015509 0.006384
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.5883238498 eV
energy without entropy= -89.6202541317 energy(sigma->0) = -89.59896728
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.972 0.005 4.215
2 1.237 2.967 0.005 4.209
3 1.235 2.986 0.005 4.226
4 1.238 2.934 0.004 4.177
5 0.672 0.958 0.306 1.936
6 0.670 0.953 0.304 1.927
7 0.670 0.957 0.311 1.937
8 0.664 0.867 0.249 1.780
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.150
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.154
16 0.143 0.001 0.000 0.143
17 0.155 0.001 0.000 0.155
18 0.139 0.002 0.000 0.141
--------------------------------------------------
tot 9.12 15.60 1.19 25.91
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.493
User time (sec): 155.773
System time (sec): 0.720
Elapsed time (sec): 156.631
Maximum memory used (kb): 894124.
Average memory used (kb): N/A
Minor page faults: 89999
Major page faults: 0
Voluntary context switches: 2251