./iterations/neb0_image09_iter270_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 09:06:18
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 0.473 0.212 0.495- 5 1.64 6 1.64
2 0.571 0.450 0.409- 6 1.64 8 1.64
3 0.323 0.351 0.673- 7 1.64 5 1.65
4 0.374 0.581 0.541- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.607 0.294 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.675- 5 1.49
10 0.219 0.209 0.486- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.707 0.291 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.360 0.567 0.797- 7 1.49
15 0.314 0.919 0.436- 18 0.76
16 0.477 0.671 0.329- 8 1.48
17 0.615 0.668 0.533- 8 1.49
18 0.276 0.859 0.464- 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)
0.472628540 0.212320840 0.494842190
0.570953930 0.449804540 0.409178820
0.322606390 0.351319980 0.673292940
0.374182800 0.581455290 0.540652890
0.333290400 0.214613200 0.581885410
0.606786110 0.294283950 0.446691200
0.300675070 0.514031220 0.670983150
0.512270160 0.597118240 0.452462710
0.334099650 0.098482430 0.674593790
0.219011800 0.209352600 0.486249090
0.658597220 0.228724570 0.324004080
0.706936220 0.291304610 0.557249420
0.155717420 0.545260620 0.659957970
0.360116700 0.567217660 0.796579740
0.313690010 0.918787240 0.436328660
0.477164250 0.671139750 0.328918420
0.615151800 0.668164640 0.533288390
0.276207730 0.859136520 0.463898780
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)
0.47262854 0.21232084 0.49484219
0.57095393 0.44980454 0.40917882
0.32260639 0.35131998 0.67329294
0.37418280 0.58145529 0.54065289
0.33329040 0.21461320 0.58188541
0.60678611 0.29428395 0.44669120
0.30067507 0.51403122 0.67098315
0.51227016 0.59711824 0.45246271
0.33409965 0.09848243 0.67459379
0.21901180 0.20935260 0.48624909
0.65859722 0.22872457 0.32400408
0.70693622 0.29130461 0.55724942
0.15571742 0.54526062 0.65995797
0.36011670 0.56721766 0.79657974
0.31369001 0.91878724 0.43632866
0.47716425 0.67113975 0.32891842
0.61515180 0.66816464 0.53328839
0.27620773 0.85913652 0.46389878
position of ions in cartesian coordinates (Angst):
4.72628540 2.12320840 4.94842190
5.70953930 4.49804540 4.09178820
3.22606390 3.51319980 6.73292940
3.74182800 5.81455290 5.40652890
3.33290400 2.14613200 5.81885410
6.06786110 2.94283950 4.46691200
3.00675070 5.14031220 6.70983150
5.12270160 5.97118240 4.52462710
3.34099650 0.98482430 6.74593790
2.19011800 2.09352600 4.86249090
6.58597220 2.28724570 3.24004080
7.06936220 2.91304610 5.57249420
1.55717420 5.45260620 6.59957970
3.60116700 5.67217660 7.96579740
3.13690010 9.18787240 4.36328660
4.77164250 6.71139750 3.28918420
6.15151800 6.68164640 5.33288390
2.76207730 8.59136520 4.63898780
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4060 (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) : 0.3740129E+03 (-0.1428057E+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 = 1066.88314017
-Hartree energ DENC = -2858.33829622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04405768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02068805
eigenvalues EBANDS = -267.32152885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.01287883 eV
energy without entropy = 373.99219078 energy(sigma->0) = 374.00598281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707285E+03 (-0.3580906E+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 = 1066.88314017
-Hartree energ DENC = -2858.33829622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04405768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145441
eigenvalues EBANDS = -638.03075107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28442296 eV
energy without entropy = 3.28296855 energy(sigma->0) = 3.28393816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9993480E+02 (-0.9960576E+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 = 1066.88314017
-Hartree energ DENC = -2858.33829622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04405768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01423995
eigenvalues EBANDS = -737.97833196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65037239 eV
energy without entropy = -96.66461234 energy(sigma->0) = -96.65511904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4613818E+01 (-0.4603036E+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 = 1066.88314017
-Hartree energ DENC = -2858.33829622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04405768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763321
eigenvalues EBANDS = -742.59554340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26419056 eV
energy without entropy = -101.28182378 energy(sigma->0) = -101.27006830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9132408E-01 (-0.9128650E-01)
number of electron 50.0000084 magnetization
augmentation part 2.7026412 magnetization
Broyden mixing:
rms(total) = 0.22703E+01 rms(broyden)= 0.22694E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -2858.33829622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04405768
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01729928
eigenvalues EBANDS = -742.68653354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35551464 eV
energy without entropy = -101.37281392 energy(sigma->0) = -101.36128107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8678448E+01 (-0.3097668E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1337335 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -2960.38872614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88843835
PAW double counting = 3157.43585887 -3095.83135324
entropy T*S EENTRO = 0.01782827
eigenvalues EBANDS = -637.31740452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67706704 eV
energy without entropy = -92.69489531 energy(sigma->0) = -92.68300980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8667804E+00 (-0.1718600E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0477073 magnetization
Broyden mixing:
rms(total) = 0.47931E+00 rms(broyden)= 0.47925E+00
rms(prec ) = 0.58274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
1.1152 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -2986.74956927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07211390
PAW double counting = 4874.32820142 -4812.84945770
entropy T*S EENTRO = 0.01562326
eigenvalues EBANDS = -612.14548961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81028664 eV
energy without entropy = -91.82590990 energy(sigma->0) = -91.81549440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3747550E+00 (-0.5430853E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0665133 magnetization
Broyden mixing:
rms(total) = 0.16242E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.22114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1939 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3002.29029354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37525408
PAW double counting = 5644.75428865 -5583.28804654
entropy T*S EENTRO = 0.01425563
eigenvalues EBANDS = -597.51928131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43553166 eV
energy without entropy = -91.44978729 energy(sigma->0) = -91.44028353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073348E-01 (-0.1319285E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0687074 magnetization
Broyden mixing:
rms(total) = 0.42087E-01 rms(broyden)= 0.42066E-01
rms(prec ) = 0.84647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5764
2.4357 1.0970 1.0970 1.6760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3017.98918313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37993775
PAW double counting = 5945.16572780 -5883.75279662
entropy T*S EENTRO = 0.01424064
eigenvalues EBANDS = -582.69101599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35479818 eV
energy without entropy = -91.36903882 energy(sigma->0) = -91.35954506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8118465E-02 (-0.4437216E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0580798 magnetization
Broyden mixing:
rms(total) = 0.30087E-01 rms(broyden)= 0.30075E-01
rms(prec ) = 0.52727E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
2.4805 2.4805 0.9491 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3027.78556376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76629404
PAW double counting = 5958.54545109 -5897.14747091
entropy T*S EENTRO = 0.01456379
eigenvalues EBANDS = -573.25824535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34667972 eV
energy without entropy = -91.36124351 energy(sigma->0) = -91.35153431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4602984E-02 (-0.1265847E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0654788 magnetization
Broyden mixing:
rms(total) = 0.13961E-01 rms(broyden)= 0.13953E-01
rms(prec ) = 0.29397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.8118 1.9511 1.9511 0.9449 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3028.94484334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67284837
PAW double counting = 5879.66202104 -5818.21692642
entropy T*S EENTRO = 0.01448173
eigenvalues EBANDS = -572.05715545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35128270 eV
energy without entropy = -91.36576443 energy(sigma->0) = -91.35610994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3029817E-02 (-0.2784403E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0657677 magnetization
Broyden mixing:
rms(total) = 0.10989E-01 rms(broyden)= 0.10988E-01
rms(prec ) = 0.19012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7889
3.6383 2.5304 2.0747 1.1525 1.1525 0.9582 1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3031.96702539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77286224
PAW double counting = 5896.15717140 -5834.70955690
entropy T*S EENTRO = 0.01446525
eigenvalues EBANDS = -569.14052049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35431252 eV
energy without entropy = -91.36877777 energy(sigma->0) = -91.35913427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3625840E-02 (-0.1806128E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0628078 magnetization
Broyden mixing:
rms(total) = 0.43062E-02 rms(broyden)= 0.43019E-02
rms(prec ) = 0.85686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8840
4.4943 2.5564 2.2032 1.5388 0.9629 1.0157 1.1505 1.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3033.67199003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79494716
PAW double counting = 5899.14837383 -5837.70319642
entropy T*S EENTRO = 0.01450764
eigenvalues EBANDS = -567.45887191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35793836 eV
energy without entropy = -91.37244599 energy(sigma->0) = -91.36277424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3366977E-02 (-0.5666410E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0632208 magnetization
Broyden mixing:
rms(total) = 0.28008E-02 rms(broyden)= 0.27992E-02
rms(prec ) = 0.48566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
5.5760 2.6822 2.3270 1.6473 0.9247 1.0547 1.0547 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.13263683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79228507
PAW double counting = 5901.75648764 -5840.31071053
entropy T*S EENTRO = 0.01451027
eigenvalues EBANDS = -566.99953231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36130533 eV
energy without entropy = -91.37581560 energy(sigma->0) = -91.36614209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1253710E-02 (-0.1169998E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0627526 magnetization
Broyden mixing:
rms(total) = 0.28192E-02 rms(broyden)= 0.28188E-02
rms(prec ) = 0.41115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9498
5.9790 2.7161 2.1136 1.9039 0.9487 0.9487 1.2814 1.2814 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.31089129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79679624
PAW double counting = 5903.10041782 -5841.65641108
entropy T*S EENTRO = 0.01450992
eigenvalues EBANDS = -566.82527202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36255904 eV
energy without entropy = -91.37706896 energy(sigma->0) = -91.36739568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1269624E-02 (-0.2877920E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0636184 magnetization
Broyden mixing:
rms(total) = 0.19197E-02 rms(broyden)= 0.19176E-02
rms(prec ) = 0.26991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
6.8341 3.1873 2.5154 2.0150 1.1516 1.1516 1.1319 0.9524 0.9524 1.0513
1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.18106750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78466829
PAW double counting = 5896.68279348 -5835.23632655
entropy T*S EENTRO = 0.01449180
eigenvalues EBANDS = -566.94667956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36382867 eV
energy without entropy = -91.37832046 energy(sigma->0) = -91.36865927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2644903E-03 (-0.3818522E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0635511 magnetization
Broyden mixing:
rms(total) = 0.12261E-02 rms(broyden)= 0.12260E-02
rms(prec ) = 0.16461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9653
7.0445 3.3390 2.5526 2.0733 1.1056 1.1056 1.4199 1.1491 1.1491 0.9530
0.9530 0.7388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.20893376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78559494
PAW double counting = 5898.42742574 -5836.98161574
entropy T*S EENTRO = 0.01449631
eigenvalues EBANDS = -566.91935201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36409316 eV
energy without entropy = -91.37858946 energy(sigma->0) = -91.36892526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2043806E-03 (-0.4842729E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0635607 magnetization
Broyden mixing:
rms(total) = 0.10217E-02 rms(broyden)= 0.10210E-02
rms(prec ) = 0.13022E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.3129 4.0308 2.4985 2.4985 1.8201 0.9707 0.9707 1.1289 1.1289 1.0290
1.0290 0.8962 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.18372742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78453163
PAW double counting = 5898.23566841 -5836.78968104
entropy T*S EENTRO = 0.01450000
eigenvalues EBANDS = -566.94388049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36429754 eV
energy without entropy = -91.37879753 energy(sigma->0) = -91.36913087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1348381E-03 (-0.1197279E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0634589 magnetization
Broyden mixing:
rms(total) = 0.50557E-03 rms(broyden)= 0.50552E-03
rms(prec ) = 0.65075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.6421 4.4089 2.7330 2.4280 1.9316 1.0070 1.0070 1.1624 1.1624 1.1194
1.1194 0.9376 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.16710650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78411160
PAW double counting = 5898.49972191 -5837.05382706
entropy T*S EENTRO = 0.01449930
eigenvalues EBANDS = -566.96012300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36443237 eV
energy without entropy = -91.37893168 energy(sigma->0) = -91.36926548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3856133E-04 (-0.1136207E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0633186 magnetization
Broyden mixing:
rms(total) = 0.20524E-03 rms(broyden)= 0.20460E-03
rms(prec ) = 0.28713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0757
7.7890 4.7426 2.6996 2.6996 2.0352 2.0352 0.9942 0.9942 1.1540 1.1540
1.0807 1.0807 0.9241 0.9241 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.18213618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78522588
PAW double counting = 5899.10095007 -5837.65531784
entropy T*S EENTRO = 0.01449854
eigenvalues EBANDS = -566.94598278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36447094 eV
energy without entropy = -91.37896948 energy(sigma->0) = -91.36930378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2087248E-04 (-0.3126908E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0633270 magnetization
Broyden mixing:
rms(total) = 0.15539E-03 rms(broyden)= 0.15535E-03
rms(prec ) = 0.19263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0569
7.9569 4.9891 3.0220 2.6494 2.2047 1.8977 1.0004 1.0004 1.1728 1.1728
1.1158 1.1158 0.9065 0.9065 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.17818518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78491466
PAW double counting = 5899.07259718 -5837.62696275
entropy T*S EENTRO = 0.01449835
eigenvalues EBANDS = -566.94964544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36449181 eV
energy without entropy = -91.37899016 energy(sigma->0) = -91.36932459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1928396E-05 (-0.6473044E-07)
number of electron 50.0000068 magnetization
augmentation part 2.0633270 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.88314017
-Hartree energ DENC = -3034.17857012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78497269
PAW double counting = 5899.04974958 -5837.60410332
entropy T*S EENTRO = 0.01449841
eigenvalues EBANDS = -566.94933234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36449374 eV
energy without entropy = -91.37899215 energy(sigma->0) = -91.36932654
--------------------------------------------------------------------------------------------------------
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 -79.6928 2 -79.7411 3 -79.7297 4 -79.7519 5 -93.1510
6 -93.1440 7 -93.1498 8 -93.1720 9 -39.6720 10 -39.6559
11 -39.6720 12 -39.6324 13 -39.6878 14 -39.6763 15 -40.3806
16 -39.7029 17 -39.6918 18 -40.3814
E-fermi : -5.7112 XC(G=0): -2.6041 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.8078 2.00000
3 -23.7980 2.00000
4 -23.2552 2.00000
5 -14.3177 2.00000
6 -13.0862 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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-16.763 20.570 0.051 0.024 -0.003 -0.064 -0.030 0.004
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-0.019 0.024 0.012 -10.252 0.064 -0.015 12.665 -0.085
0.003 -0.003 -0.036 0.064 -10.348 0.048 -0.085 12.793
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total augmentation occupancy for first ion, spin component: 1
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0.140 0.130 2.259 -0.028 0.071 0.276 -0.017 0.049
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-0.004 -0.002 0.049 -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 137.70158 1250.71810 -321.53864 -41.81688 -37.20907 -725.61568
Hartree 832.71786 1691.39601 510.06033 -35.83997 -23.73304 -469.27392
E(xc) -204.53158 -203.90618 -204.84523 0.05731 -0.06658 -0.64739
Local -1548.96169 -3498.08230 -779.78084 79.89786 58.10312 1169.89564
n-local 14.87927 13.85405 15.41987 -0.47107 0.03596 0.96144
augment 7.62634 6.95723 8.00336 0.01305 0.06075 0.77957
Kinetic 749.85755 728.63904 762.06684 -1.86405 2.82780 23.74942
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1776066 -2.8909818 -3.0812661 -0.0237623 0.0189540 -0.1509123
in kB -5.0910893 -4.6318655 -4.9367347 -0.0380715 0.0303677 -0.2417883
external PRESSURE = -4.8865632 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.184E+03 0.574E+02 0.360E+02 -.200E+03 -.651E+02 -.108E+01 0.164E+02 0.771E+01 0.498E-06 0.179E-03 0.200E-03
-.131E+03 -.445E+02 0.153E+03 0.135E+03 0.463E+02 -.169E+03 -.434E+01 -.170E+01 0.163E+02 0.122E-03 0.166E-03 -.267E-03
0.844E+02 0.558E+02 -.185E+03 -.821E+02 -.614E+02 0.203E+03 -.232E+01 0.542E+01 -.184E+02 -.518E-04 -.996E-04 0.478E-03
0.906E+02 -.159E+03 0.206E+02 -.103E+03 0.169E+03 -.293E+02 0.127E+02 -.102E+02 0.866E+01 0.106E-03 0.164E-03 0.404E-05
0.114E+03 0.138E+03 -.199E+02 -.117E+03 -.140E+03 0.197E+02 0.249E+01 0.245E+01 0.179E+00 -.138E-03 0.287E-03 0.378E-03
-.165E+03 0.811E+02 0.415E+02 0.169E+03 -.824E+02 -.415E+02 -.331E+01 0.124E+01 0.855E-01 0.395E-04 0.319E-03 -.101E-03
0.105E+03 -.916E+02 -.132E+03 -.107E+03 0.932E+02 0.134E+03 0.155E+01 -.163E+01 -.220E+01 0.104E-03 -.334E-03 0.105E-03
-.774E+02 -.153E+03 0.613E+02 0.789E+02 0.156E+03 -.620E+02 -.157E+01 -.320E+01 0.691E+00 0.269E-04 -.175E-03 -.683E-04
0.930E+01 0.404E+02 -.319E+02 -.928E+01 -.428E+02 0.339E+02 -.222E-01 0.251E+01 -.200E+01 -.280E-04 -.133E-04 0.401E-04
0.450E+02 0.155E+02 0.268E+02 -.474E+02 -.156E+02 -.288E+02 0.241E+01 0.121E+00 0.203E+01 -.171E-04 0.811E-05 0.284E-04
-.287E+02 0.252E+02 0.404E+02 0.298E+02 -.266E+02 -.430E+02 -.112E+01 0.142E+01 0.266E+01 0.147E-04 0.451E-05 -.436E-04
-.452E+02 0.988E+01 -.279E+02 0.473E+02 -.993E+01 0.302E+02 -.211E+01 0.759E-01 -.232E+01 0.169E-04 0.256E-04 0.235E-04
0.505E+02 -.169E+02 -.949E+01 -.536E+02 0.175E+02 0.925E+01 0.311E+01 -.672E+00 0.240E+00 -.529E-05 -.186E-04 0.469E-04
-.694E+01 -.233E+02 -.490E+02 0.821E+01 0.244E+02 0.516E+02 -.127E+01 -.113E+01 -.269E+01 0.675E-05 -.149E-05 0.384E-04
-.202E+00 -.129E+02 0.166E+02 0.257E+01 0.167E+02 -.184E+02 -.246E+01 -.390E+01 0.183E+01 0.116E-04 -.414E-04 0.277E-04
0.245E+01 -.314E+02 0.435E+02 -.321E+01 0.330E+02 -.463E+02 0.779E+00 -.162E+01 0.270E+01 0.168E-04 0.120E-04 -.220E-04
-.388E+02 -.332E+02 -.180E+02 0.410E+02 0.347E+02 0.197E+02 -.219E+01 -.151E+01 -.171E+01 -.241E-04 -.196E-05 -.519E-05
0.225E+02 0.876E+01 -.360E+00 -.249E+02 -.126E+02 0.210E+01 0.247E+01 0.394E+01 -.181E+01 0.509E-04 0.205E-04 0.130E-04
-----------------------------------------------------------------------------------------------
-.378E+01 -.804E+01 -.118E+02 -.533E-13 0.373E-13 -.178E-14 0.376E+01 0.803E+01 0.119E+02 0.253E-03 0.501E-03 0.876E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72629 2.12321 4.94842 0.008867 0.033627 -0.004698
5.70954 4.49805 4.09179 -0.029477 0.117843 -0.003716
3.22606 3.51320 6.73293 0.016510 -0.133426 -0.058167
3.74183 5.81455 5.40653 0.076561 0.030946 -0.058014
3.33290 2.14613 5.81885 -0.007248 0.022937 0.034588
6.06786 2.94284 4.46691 0.010895 -0.120442 0.035895
3.00675 5.14031 6.70983 -0.053965 0.031997 0.079542
5.12270 5.97118 4.52463 -0.033985 -0.067647 0.005969
3.34100 0.98482 6.74594 -0.006926 0.033724 -0.008357
2.19012 2.09353 4.86249 0.013363 -0.004460 0.025234
6.58597 2.28725 3.24004 -0.010551 -0.000285 -0.000798
7.06936 2.91305 5.57249 -0.013591 0.030187 -0.017893
1.55717 5.45261 6.59958 -0.001560 -0.003386 0.004656
3.60117 5.67218 7.96580 -0.003273 0.019132 -0.011220
3.13690 9.18787 4.36329 -0.089240 -0.135871 0.046943
4.77164 6.71140 3.28918 0.024770 -0.004215 -0.026549
6.15152 6.68165 5.33288 0.009362 0.008578 0.021263
2.76208 8.59137 4.63899 0.089487 0.140761 -0.064679
-----------------------------------------------------------------------------------
total drift: -0.018824 -0.008051 0.018286
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3644937371 eV
energy without entropy= -91.3789921465 energy(sigma->0) = -91.36932654
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.235 2.978 0.005 4.217
3 1.236 2.972 0.005 4.214
4 1.236 2.975 0.005 4.215
5 0.672 0.953 0.304 1.930
6 0.671 0.956 0.308 1.934
7 0.673 0.958 0.308 1.940
8 0.672 0.955 0.305 1.932
9 0.152 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 0.153 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 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.052
User time (sec): 158.204
System time (sec): 0.848
Elapsed time (sec): 159.209
Maximum memory used (kb): 884988.
Average memory used (kb): N/A
Minor page faults: 91197
Major page faults: 0
Voluntary context switches: 4088