./iterations/neb0_image09_iter292_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 10:07:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.210 0.495- 5 1.64 6 1.65
2 0.571 0.449 0.414- 6 1.64 8 1.64
3 0.323 0.353 0.670- 7 1.64 5 1.65
4 0.373 0.584 0.538- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.292 0.448- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.515 0.669- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.708 0.289 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.794- 7 1.49
15 0.313 0.920 0.439- 18 0.76
16 0.480 0.668 0.326- 8 1.49
17 0.614 0.670 0.533- 8 1.49
18 0.275 0.858 0.462- 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)
0.472365410 0.210385840 0.495405460
0.571347760 0.448803060 0.413607090
0.322857690 0.353016490 0.670113380
0.373108130 0.583811390 0.538454270
0.333463280 0.214210610 0.582448090
0.606899040 0.292488600 0.447817950
0.300399930 0.515375570 0.669343460
0.512465380 0.596903330 0.452275260
0.334008760 0.100867790 0.678162710
0.219307190 0.207012050 0.487513280
0.657800340 0.229158220 0.323642590
0.707526490 0.288540770 0.557717140
0.155155940 0.546338930 0.660445040
0.361407810 0.569439130 0.793853180
0.312790820 0.919689170 0.438834140
0.480348040 0.668169400 0.325994820
0.614023290 0.669830900 0.533482780
0.274810920 0.858476600 0.461947010
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)
0.47236541 0.21038584 0.49540546
0.57134776 0.44880306 0.41360709
0.32285769 0.35301649 0.67011338
0.37310813 0.58381139 0.53845427
0.33346328 0.21421061 0.58244809
0.60689904 0.29248860 0.44781795
0.30039993 0.51537557 0.66934346
0.51246538 0.59690333 0.45227526
0.33400876 0.10086779 0.67816271
0.21930719 0.20701205 0.48751328
0.65780034 0.22915822 0.32364259
0.70752649 0.28854077 0.55771714
0.15515594 0.54633893 0.66044504
0.36140781 0.56943913 0.79385318
0.31279082 0.91968917 0.43883414
0.48034804 0.66816940 0.32599482
0.61402329 0.66983090 0.53348278
0.27481092 0.85847660 0.46194701
position of ions in cartesian coordinates (Angst):
4.72365410 2.10385840 4.95405460
5.71347760 4.48803060 4.13607090
3.22857690 3.53016490 6.70113380
3.73108130 5.83811390 5.38454270
3.33463280 2.14210610 5.82448090
6.06899040 2.92488600 4.47817950
3.00399930 5.15375570 6.69343460
5.12465380 5.96903330 4.52275260
3.34008760 1.00867790 6.78162710
2.19307190 2.07012050 4.87513280
6.57800340 2.29158220 3.23642590
7.07526490 2.88540770 5.57717140
1.55155940 5.46338930 6.60445040
3.61407810 5.69439130 7.93853180
3.12790820 9.19689170 4.38834140
4.80348040 6.68169400 3.25994820
6.14023290 6.69830900 5.33482780
2.74810920 8.58476600 4.61947010
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742480E+03 (-0.1428217E+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 = 1070.58309801
-Hartree energ DENC = -2861.64058920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990242
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028127
eigenvalues EBANDS = -267.49952301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24798749 eV
energy without entropy = 374.22770622 energy(sigma->0) = 374.24122706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3709195E+03 (-0.3582376E+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 = 1070.58309801
-Hartree energ DENC = -2861.64058920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990242
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147318
eigenvalues EBANDS = -638.40025159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32845082 eV
energy without entropy = 3.32697764 energy(sigma->0) = 3.32795976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000882E+03 (-0.9976512E+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 = 1070.58309801
-Hartree energ DENC = -2861.64058920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990242
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01399010
eigenvalues EBANDS = -738.50101190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75979258 eV
energy without entropy = -96.77378267 energy(sigma->0) = -96.76445594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4527308E+01 (-0.4516565E+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 = 1070.58309801
-Hartree energ DENC = -2861.64058920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990242
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01699511
eigenvalues EBANDS = -743.03132534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28710100 eV
energy without entropy = -101.30409611 energy(sigma->0) = -101.29276604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8925650E-01 (-0.8921602E-01)
number of electron 50.0000008 magnetization
augmentation part 2.7051368 magnetization
Broyden mixing:
rms(total) = 0.22744E+01 rms(broyden)= 0.22735E+01
rms(prec ) = 0.27777E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -2861.64058920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05990242
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01669051
eigenvalues EBANDS = -743.12027724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37635750 eV
energy without entropy = -101.39304801 energy(sigma->0) = -101.38192100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8695797E+01 (-0.3102519E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1366932 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
1.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -2963.87007932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91018200
PAW double counting = 3162.44743606 -3100.84834773
entropy T*S EENTRO = 0.01746813
eigenvalues EBANDS = -637.55546836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68056001 eV
energy without entropy = -92.69802814 energy(sigma->0) = -92.68638272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8695575E+00 (-0.1721253E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0502381 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1154 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -2990.38393034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10250487
PAW double counting = 4887.81473118 -4826.34535833
entropy T*S EENTRO = 0.01528973
eigenvalues EBANDS = -612.23248887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81100255 eV
energy without entropy = -91.82629228 energy(sigma->0) = -91.81609913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755133E+00 (-0.5420747E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0688517 magnetization
Broyden mixing:
rms(total) = 0.16256E+00 rms(broyden)= 0.16255E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1934 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3005.95489467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40660360
PAW double counting = 5661.19852887 -5599.74282583
entropy T*S EENTRO = 0.01393509
eigenvalues EBANDS = -597.57508552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43548925 eV
energy without entropy = -91.44942434 energy(sigma->0) = -91.44013428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8144445E-01 (-0.1316748E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0712277 magnetization
Broyden mixing:
rms(total) = 0.42082E-01 rms(broyden)= 0.42062E-01
rms(prec ) = 0.84836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5773
2.4382 1.0981 1.0981 1.6747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3021.66631583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41099136
PAW double counting = 5962.10963671 -5900.70746237
entropy T*S EENTRO = 0.01391907
eigenvalues EBANDS = -582.73306296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35404479 eV
energy without entropy = -91.36796387 energy(sigma->0) = -91.35868449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8237898E-02 (-0.4496738E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0604412 magnetization
Broyden mixing:
rms(total) = 0.30364E-01 rms(broyden)= 0.30352E-01
rms(prec ) = 0.53028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6504
2.4893 2.4893 0.9496 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3031.53919513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80055702
PAW double counting = 5976.21832237 -5914.83132263
entropy T*S EENTRO = 0.01425768
eigenvalues EBANDS = -573.22667542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34580690 eV
energy without entropy = -91.36006458 energy(sigma->0) = -91.35055946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4745618E-02 (-0.1354377E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0681822 magnetization
Broyden mixing:
rms(total) = 0.14633E-01 rms(broyden)= 0.14624E-01
rms(prec ) = 0.29766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6710
2.8337 1.9774 1.9774 0.9394 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3032.67005851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70184626
PAW double counting = 5894.27528403 -5832.83983781
entropy T*S EENTRO = 0.01419589
eigenvalues EBANDS = -572.05023159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35055251 eV
energy without entropy = -91.36474841 energy(sigma->0) = -91.35528448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2964543E-02 (-0.2826633E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0684473 magnetization
Broyden mixing:
rms(total) = 0.11430E-01 rms(broyden)= 0.11429E-01
rms(prec ) = 0.19328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8173
3.7663 2.5386 2.1101 1.1606 1.1606 0.9424 1.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3035.70226433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80363602
PAW double counting = 5912.84430056 -5851.40659897
entropy T*S EENTRO = 0.01418454
eigenvalues EBANDS = -569.12502409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35351706 eV
energy without entropy = -91.36770160 energy(sigma->0) = -91.35824524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3860020E-02 (-0.2513820E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0646234 magnetization
Broyden mixing:
rms(total) = 0.52393E-02 rms(broyden)= 0.52335E-02
rms(prec ) = 0.90861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
4.6497 2.5577 2.2212 1.5817 1.1414 1.1414 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.57967046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83391495
PAW double counting = 5918.76923555 -5857.33585590
entropy T*S EENTRO = 0.01424559
eigenvalues EBANDS = -567.27749601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35737708 eV
energy without entropy = -91.37162267 energy(sigma->0) = -91.36212561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3191097E-02 (-0.5931299E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0656492 magnetization
Broyden mixing:
rms(total) = 0.24195E-02 rms(broyden)= 0.24182E-02
rms(prec ) = 0.44867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
5.8208 2.7368 2.3526 1.7235 0.9350 1.0687 1.0687 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.86124772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82382330
PAW double counting = 5918.57611338 -5857.14062942
entropy T*S EENTRO = 0.01424998
eigenvalues EBANDS = -566.99112690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36056817 eV
energy without entropy = -91.37481815 energy(sigma->0) = -91.36531817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1549010E-02 (-0.1265431E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0655330 magnetization
Broyden mixing:
rms(total) = 0.18099E-02 rms(broyden)= 0.18097E-02
rms(prec ) = 0.30089E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
6.3357 2.8108 2.2135 2.2135 1.1491 1.1491 0.9527 0.9775 1.2240 1.2240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3038.01745182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82559786
PAW double counting = 5918.71527194 -5857.28125711
entropy T*S EENTRO = 0.01424634
eigenvalues EBANDS = -566.83677361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36211718 eV
energy without entropy = -91.37636352 energy(sigma->0) = -91.36686596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1135186E-02 (-0.1753522E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0661525 magnetization
Broyden mixing:
rms(total) = 0.14179E-02 rms(broyden)= 0.14169E-02
rms(prec ) = 0.19877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0373
6.9097 3.2866 2.5455 2.0294 1.3786 0.9366 0.9366 1.1442 1.1442 1.0497
1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.89440856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81530598
PAW double counting = 5913.91778280 -5852.48178701
entropy T*S EENTRO = 0.01423254
eigenvalues EBANDS = -566.95262734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36325237 eV
energy without entropy = -91.37748491 energy(sigma->0) = -91.36799655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2031880E-03 (-0.1391450E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0660872 magnetization
Broyden mixing:
rms(total) = 0.10695E-02 rms(broyden)= 0.10694E-02
rms(prec ) = 0.14301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0866
7.2043 3.5618 2.5680 2.2551 1.7813 1.2683 1.2683 1.1446 1.1446 0.9663
0.9663 0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.93010288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81731223
PAW double counting = 5915.48403060 -5854.04858469
entropy T*S EENTRO = 0.01423858
eigenvalues EBANDS = -566.91859861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36345556 eV
energy without entropy = -91.37769414 energy(sigma->0) = -91.36820175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2362566E-03 (-0.6371306E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0657790 magnetization
Broyden mixing:
rms(total) = 0.88687E-03 rms(broyden)= 0.88595E-03
rms(prec ) = 0.11567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0657
7.4417 4.1977 2.5338 2.5338 1.7975 1.1414 1.1414 1.0614 1.0614 0.9448
0.9448 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.91483960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81730976
PAW double counting = 5915.78281434 -5854.34753923
entropy T*S EENTRO = 0.01424871
eigenvalues EBANDS = -566.93393500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36369181 eV
energy without entropy = -91.37794053 energy(sigma->0) = -91.36844139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2344962E-04 (-0.6162656E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0658199 magnetization
Broyden mixing:
rms(total) = 0.42515E-03 rms(broyden)= 0.42508E-03
rms(prec ) = 0.55736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0452
7.6444 4.3408 2.6693 2.4754 1.8826 1.0794 1.0794 1.1540 1.1540 1.0604
0.9773 0.9773 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.90187483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81659781
PAW double counting = 5915.61720515 -5854.18179134
entropy T*S EENTRO = 0.01424249
eigenvalues EBANDS = -566.94634375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36371526 eV
energy without entropy = -91.37795775 energy(sigma->0) = -91.36846276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2889045E-04 (-0.1075230E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0657520 magnetization
Broyden mixing:
rms(total) = 0.27087E-03 rms(broyden)= 0.27030E-03
rms(prec ) = 0.35862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0482
7.8206 4.6562 2.6728 2.5569 1.8384 1.8384 1.0129 1.0129 1.1473 1.1473
1.1197 1.1197 0.9385 0.9385 0.9023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.91366243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81740668
PAW double counting = 5916.08862288 -5854.65340633
entropy T*S EENTRO = 0.01423988
eigenvalues EBANDS = -566.93519405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36374415 eV
energy without entropy = -91.37798403 energy(sigma->0) = -91.36849078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1792365E-04 (-0.3571288E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0657766 magnetization
Broyden mixing:
rms(total) = 0.34322E-03 rms(broyden)= 0.34317E-03
rms(prec ) = 0.43561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0507
7.9534 4.9937 3.0059 2.6297 2.0666 1.9524 1.0108 1.0108 1.1567 1.1567
1.1166 1.1166 0.9327 0.9327 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.91026155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81717565
PAW double counting = 5916.01451887 -5854.57931190
entropy T*S EENTRO = 0.01423902
eigenvalues EBANDS = -566.93837137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36376208 eV
energy without entropy = -91.37800110 energy(sigma->0) = -91.36850842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2667245E-05 (-0.6638692E-07)
number of electron 50.0000007 magnetization
augmentation part 2.0657766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.58309801
-Hartree energ DENC = -3037.90848760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81709677
PAW double counting = 5915.99646936 -5854.56122781
entropy T*S EENTRO = 0.01424055
eigenvalues EBANDS = -566.94010522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36376474 eV
energy without entropy = -91.37800530 energy(sigma->0) = -91.36851160
--------------------------------------------------------------------------------------------------------
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 -79.7022 2 -79.7348 3 -79.7435 4 -79.7218 5 -93.1372
6 -93.1582 7 -93.1580 8 -93.1453 9 -39.6814 10 -39.6632
11 -39.6949 12 -39.6470 13 -39.7010 14 -39.6748 15 -40.3678
16 -39.6660 17 -39.6510 18 -40.3680
E-fermi : -5.7022 XC(G=0): -2.6036 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.682 -16.765 -0.040 -0.020 0.003 0.051 0.025 -0.004
-16.765 20.572 0.051 0.025 -0.004 -0.065 -0.031 0.005
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-0.020 0.025 0.011 -10.254 0.064 -0.015 12.667 -0.085
0.003 -0.004 -0.035 0.064 -10.350 0.047 -0.085 12.796
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total augmentation occupancy for first ion, spin component: 1
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0.141 0.131 2.260 -0.026 0.069 0.276 -0.016 0.048
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-0.005 -0.002 0.048 -0.087 0.416 0.014 -0.024 0.078
------------------------ 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 149.88687 1271.39058 -350.69644 -48.46857 -35.68919 -720.50058
Hartree 841.86968 1706.16858 489.86969 -39.37009 -23.94350 -466.01025
E(xc) -204.56622 -203.91494 -204.91394 0.05118 -0.06070 -0.63218
Local -1570.01499 -3532.53903 -731.65484 89.69133 57.22337 1161.97527
n-local 14.91881 13.66076 15.44451 -0.39430 0.11354 0.80813
augment 7.62703 6.96501 8.05885 0.01493 0.04850 0.77839
Kinetic 749.71864 728.01121 763.33005 -1.71581 2.40749 23.44225
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0271218 -2.7247805 -3.0290595 -0.1913395 0.0995135 -0.1389747
in kB -4.8499860 -4.3655816 -4.8530904 -0.3065598 0.1594383 -0.2226622
external PRESSURE = -4.6895527 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.185E+03 0.580E+02 0.364E+02 -.202E+03 -.660E+02 -.107E+01 0.165E+02 0.793E+01 0.547E-04 0.637E-03 0.360E-03
-.134E+03 -.435E+02 0.146E+03 0.138E+03 0.451E+02 -.161E+03 -.452E+01 -.162E+01 0.147E+02 0.289E-03 0.178E-03 -.451E-03
0.856E+02 0.533E+02 -.182E+03 -.832E+02 -.585E+02 0.199E+03 -.244E+01 0.506E+01 -.174E+02 -.105E-03 -.498E-04 0.439E-03
0.935E+02 -.160E+03 0.237E+02 -.107E+03 0.171E+03 -.325E+02 0.132E+02 -.107E+02 0.882E+01 0.192E-03 -.189E-04 0.929E-04
0.115E+03 0.138E+03 -.226E+02 -.117E+03 -.140E+03 0.225E+02 0.247E+01 0.241E+01 0.202E+00 -.102E-02 0.433E-03 0.963E-03
-.165E+03 0.821E+02 0.427E+02 0.168E+03 -.833E+02 -.427E+02 -.342E+01 0.119E+01 0.117E+00 0.729E-03 0.149E-02 -.520E-03
0.106E+03 -.916E+02 -.132E+03 -.107E+03 0.933E+02 0.134E+03 0.151E+01 -.154E+01 -.235E+01 0.116E-03 -.410E-03 0.121E-03
-.787E+02 -.153E+03 0.635E+02 0.801E+02 0.156E+03 -.642E+02 -.148E+01 -.301E+01 0.631E+00 0.290E-03 -.764E-03 -.233E-03
0.935E+01 0.399E+02 -.330E+02 -.933E+01 -.424E+02 0.351E+02 -.140E-01 0.246E+01 -.208E+01 -.748E-04 -.146E-04 0.758E-04
0.451E+02 0.159E+02 0.266E+02 -.476E+02 -.161E+02 -.287E+02 0.244E+01 0.160E+00 0.204E+01 -.709E-04 0.246E-04 0.547E-04
-.285E+02 0.246E+02 0.409E+02 0.295E+02 -.260E+02 -.436E+02 -.110E+01 0.137E+01 0.270E+01 0.528E-04 0.715E-04 -.724E-04
-.452E+02 0.102E+02 -.278E+02 0.473E+02 -.103E+02 0.301E+02 -.213E+01 0.873E-01 -.232E+01 0.432E-04 0.942E-04 0.555E-05
0.504E+02 -.167E+02 -.100E+02 -.535E+02 0.174E+02 0.983E+01 0.311E+01 -.665E+00 0.190E+00 0.149E-05 -.265E-04 0.564E-04
-.728E+01 -.234E+02 -.490E+02 0.857E+01 0.245E+02 0.516E+02 -.130E+01 -.115E+01 -.266E+01 0.383E-05 -.638E-05 0.359E-04
-.232E+00 -.132E+02 0.154E+02 0.264E+01 0.170E+02 -.169E+02 -.249E+01 -.400E+01 0.154E+01 0.174E-05 -.488E-04 0.228E-04
0.160E+01 -.307E+02 0.443E+02 -.229E+01 0.322E+02 -.470E+02 0.704E+00 -.154E+01 0.274E+01 0.443E-04 -.274E-04 -.297E-04
-.385E+02 -.334E+02 -.179E+02 0.406E+02 0.350E+02 0.196E+02 -.215E+01 -.155E+01 -.171E+01 -.225E-04 -.464E-04 -.220E-04
0.228E+02 0.897E+01 0.105E+01 -.252E+02 -.129E+02 0.411E+00 0.250E+01 0.404E+01 -.151E+01 0.407E-04 0.105E-04 0.190E-04
-----------------------------------------------------------------------------------------------
-.382E+01 -.753E+01 -.116E+02 -.604E-13 -.284E-13 0.302E-13 0.380E+01 0.753E+01 0.116E+02 0.565E-03 0.153E-02 0.918E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72365 2.10386 4.95405 0.153016 0.036199 -0.070947
5.71348 4.48803 4.13607 0.007856 0.029153 -0.039379
3.22858 3.53016 6.70113 0.008054 -0.103377 0.027791
3.73108 5.83811 5.38454 -0.060433 -0.024378 0.044212
3.33463 2.14211 5.82448 -0.044488 0.039398 0.063369
6.06899 2.92489 4.47818 -0.056119 -0.051715 0.043479
3.00400 5.15376 6.69343 0.005843 0.139905 -0.018207
5.12465 5.96903 4.52275 0.019024 0.037432 -0.021741
3.34009 1.00868 6.78163 0.003708 -0.013833 0.011261
2.19307 2.07012 4.87513 -0.045059 -0.021353 -0.025616
6.57800 2.29158 3.23643 -0.009421 -0.019010 0.001535
7.07526 2.88541 5.57717 -0.000590 -0.005408 -0.005316
1.55156 5.46339 6.60445 0.017246 -0.006428 -0.010175
3.61408 5.69439 7.93853 -0.013032 -0.014097 0.001564
3.12791 9.19689 4.38834 -0.091145 -0.139530 0.035702
4.80348 6.68169 3.25995 0.016746 -0.014660 0.018665
6.14023 6.69831 5.33483 -0.003932 -0.011820 -0.003345
2.74811 8.58477 4.61947 0.092726 0.143522 -0.052850
-----------------------------------------------------------------------------------
total drift: -0.019247 -0.000073 0.011541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3637647450 eV
energy without entropy= -91.3780052963 energy(sigma->0) = -91.36851160
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.234 2.981 0.004 4.219
3 1.236 2.976 0.005 4.217
4 1.236 2.973 0.005 4.214
5 0.673 0.958 0.308 1.938
6 0.671 0.955 0.307 1.932
7 0.673 0.957 0.307 1.937
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.563
User time (sec): 155.735
System time (sec): 0.828
Elapsed time (sec): 156.725
Maximum memory used (kb): 885276.
Average memory used (kb): N/A
Minor page faults: 153056
Major page faults: 0
Voluntary context switches: 2370