iterations/neb0_image08_iter53_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:56:46
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 0.215 0.487- 6 1.65 5 1.65
2 0.556 0.459 0.401- 8 1.64 6 1.65
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.365 0.588 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.50 2 1.65 1 1.65
7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.333 0.104 0.669- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.325- 6 1.48
12 0.698 0.320 0.557- 6 1.50
13 0.150 0.537 0.667- 7 1.49
14 0.353 0.574 0.800- 7 1.49
15 0.333 0.835 0.415- 18 0.77
16 0.478 0.682 0.330- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.488- 15 0.77
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)
0.471702300 0.214753830 0.487179460
0.555555890 0.458589830 0.401149740
0.332413360 0.355248280 0.673957500
0.365424530 0.588422410 0.543520110
0.333912350 0.220902470 0.577839000
0.601401790 0.306329860 0.443611530
0.297515640 0.516412360 0.674123650
0.503372850 0.604810050 0.453719250
0.333173460 0.103575660 0.668918990
0.215989520 0.223663160 0.485737160
0.662273490 0.241766820 0.324564150
0.697694630 0.319546350 0.557205000
0.149789040 0.537257730 0.666967890
0.353496150 0.573996470 0.799929440
0.333210910 0.834798260 0.414511290
0.477868870 0.681919560 0.330206820
0.605208440 0.671234110 0.539590410
0.320082900 0.819290760 0.488326590
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)
0.47170230 0.21475383 0.48717946
0.55555589 0.45858983 0.40114974
0.33241336 0.35524828 0.67395750
0.36542453 0.58842241 0.54352011
0.33391235 0.22090247 0.57783900
0.60140179 0.30632986 0.44361153
0.29751564 0.51641236 0.67412365
0.50337285 0.60481005 0.45371925
0.33317346 0.10357566 0.66891899
0.21598952 0.22366316 0.48573716
0.66227349 0.24176682 0.32456415
0.69769463 0.31954635 0.55720500
0.14978904 0.53725773 0.66696789
0.35349615 0.57399647 0.79992944
0.33321091 0.83479826 0.41451129
0.47786887 0.68191956 0.33020682
0.60520844 0.67123411 0.53959041
0.32008290 0.81929076 0.48832659
position of ions in cartesian coordinates (Angst):
4.71702300 2.14753830 4.87179460
5.55555890 4.58589830 4.01149740
3.32413360 3.55248280 6.73957500
3.65424530 5.88422410 5.43520110
3.33912350 2.20902470 5.77839000
6.01401790 3.06329860 4.43611530
2.97515640 5.16412360 6.74123650
5.03372850 6.04810050 4.53719250
3.33173460 1.03575660 6.68918990
2.15989520 2.23663160 4.85737160
6.62273490 2.41766820 3.24564150
6.97694630 3.19546350 5.57205000
1.49789040 5.37257730 6.66967890
3.53496150 5.73996470 7.99929440
3.33210910 8.34798260 4.14511290
4.77868870 6.81919560 3.30206820
6.05208440 6.71234110 5.39590410
3.20082900 8.19290760 4.88326590
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4065 (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) : 0.3752350E+03 (-0.1427350E+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 = 1093.66207884
-Hartree energ DENC = -2885.99007592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15973120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00630734
eigenvalues EBANDS = -265.32781426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.23504520 eV
energy without entropy = 375.22873786 energy(sigma->0) = 375.23294275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3714794E+03 (-0.3578374E+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 = 1093.66207884
-Hartree energ DENC = -2885.99007592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15973120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00529518
eigenvalues EBANDS = -636.80619265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.75565465 eV
energy without entropy = 3.75035947 energy(sigma->0) = 3.75388959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002921E+03 (-0.9995964E+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 = 1093.66207884
-Hartree energ DENC = -2885.99007592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15973120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01542122
eigenvalues EBANDS = -737.10845781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53648447 eV
energy without entropy = -96.55190570 energy(sigma->0) = -96.54162488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4462258E+01 (-0.4452249E+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 = 1093.66207884
-Hartree energ DENC = -2885.99007592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15973120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02102006
eigenvalues EBANDS = -741.57631473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99874255 eV
energy without entropy = -101.01976262 energy(sigma->0) = -101.00574924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8906501E-01 (-0.8902464E-01)
number of electron 49.9999898 magnetization
augmentation part 2.6921375 magnetization
Broyden mixing:
rms(total) = 0.22566E+01 rms(broyden)= 0.22557E+01
rms(prec ) = 0.27585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -2885.99007592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15973120
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02062406
eigenvalues EBANDS = -741.66498375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08780757 eV
energy without entropy = -101.10843163 energy(sigma->0) = -101.09468226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8561808E+01 (-0.3078045E+01)
number of electron 49.9999914 magnetization
augmentation part 2.1230473 magnetization
Broyden mixing:
rms(total) = 0.11815E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -2987.39685722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93114187
PAW double counting = 3143.35831909 -3081.73249740
entropy T*S EENTRO = 0.01878951
eigenvalues EBANDS = -637.00212515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52599926 eV
energy without entropy = -92.54478877 energy(sigma->0) = -92.53226243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8478237E+00 (-0.1669437E+00)
number of electron 49.9999916 magnetization
augmentation part 2.0376346 magnetization
Broyden mixing:
rms(total) = 0.47988E+00 rms(broyden)= 0.47981E+00
rms(prec ) = 0.58438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1146 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3013.53344378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06459478
PAW double counting = 4833.88174701 -4772.37246311
entropy T*S EENTRO = 0.01644164
eigenvalues EBANDS = -612.03228210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67817553 eV
energy without entropy = -91.69461717 energy(sigma->0) = -91.68365608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3768773E+00 (-0.5569861E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0576857 magnetization
Broyden mixing:
rms(total) = 0.16185E+00 rms(broyden)= 0.16184E+00
rms(prec ) = 0.22184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1895 1.1093 1.1093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3029.23705194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35540623
PAW double counting = 5595.56013589 -5534.05727359
entropy T*S EENTRO = 0.01496455
eigenvalues EBANDS = -597.23470941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30129822 eV
energy without entropy = -91.31626278 energy(sigma->0) = -91.30628641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8348736E-01 (-0.1273822E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0592152 magnetization
Broyden mixing:
rms(total) = 0.42279E-01 rms(broyden)= 0.42256E-01
rms(prec ) = 0.86338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5947
2.4789 1.0937 1.0937 1.7126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3045.11693886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35170015
PAW double counting = 5892.86138681 -5831.41223796
entropy T*S EENTRO = 0.01487333
eigenvalues EBANDS = -582.21382438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21781086 eV
energy without entropy = -91.23268420 energy(sigma->0) = -91.22276864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9482267E-02 (-0.4764233E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0485026 magnetization
Broyden mixing:
rms(total) = 0.30976E-01 rms(broyden)= 0.30963E-01
rms(prec ) = 0.53795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
2.5067 2.5067 0.9489 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3055.46916362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75838490
PAW double counting = 5908.90710203 -5847.47265604
entropy T*S EENTRO = 0.01515655
eigenvalues EBANDS = -572.24438245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20832860 eV
energy without entropy = -91.22348514 energy(sigma->0) = -91.21338078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5026729E-02 (-0.1483175E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0566505 magnetization
Broyden mixing:
rms(total) = 0.16632E-01 rms(broyden)= 0.16623E-01
rms(prec ) = 0.31092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
2.8471 2.0274 2.0274 0.9369 1.1400 1.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3056.50708504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64044497
PAW double counting = 5814.28768844 -5752.80299015
entropy T*S EENTRO = 0.01508394
eigenvalues EBANDS = -571.14372752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21335533 eV
energy without entropy = -91.22843927 energy(sigma->0) = -91.21838331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2808501E-02 (-0.3251061E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0572951 magnetization
Broyden mixing:
rms(total) = 0.13416E-01 rms(broyden)= 0.13416E-01
rms(prec ) = 0.21096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
3.7173 2.6227 1.9612 0.9640 1.0743 1.1517 1.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3059.51324182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74307677
PAW double counting = 5837.94799690 -5776.46033436
entropy T*S EENTRO = 0.01502690
eigenvalues EBANDS = -568.24591825
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21616383 eV
energy without entropy = -91.23119073 energy(sigma->0) = -91.22117279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4011082E-02 (-0.2645453E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0529814 magnetization
Broyden mixing:
rms(total) = 0.53566E-02 rms(broyden)= 0.53494E-02
rms(prec ) = 0.93567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
4.4249 2.5440 2.2015 1.3643 0.9824 0.9824 1.1371 1.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.28099957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77188602
PAW double counting = 5845.25308746 -5783.77077155
entropy T*S EENTRO = 0.01507621
eigenvalues EBANDS = -566.50568352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22017491 eV
energy without entropy = -91.23525112 energy(sigma->0) = -91.22520031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2824146E-02 (-0.4794446E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0530415 magnetization
Broyden mixing:
rms(total) = 0.40653E-02 rms(broyden)= 0.40644E-02
rms(prec ) = 0.61841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
5.8186 2.7440 2.4553 1.6603 0.9173 1.0796 1.0796 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.82342244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77940589
PAW double counting = 5850.80624316 -5789.32376372
entropy T*S EENTRO = 0.01509134
eigenvalues EBANDS = -565.97378332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22299905 eV
energy without entropy = -91.23809039 energy(sigma->0) = -91.22802950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2199915E-02 (-0.1983926E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0531068 magnetization
Broyden mixing:
rms(total) = 0.31219E-02 rms(broyden)= 0.31218E-02
rms(prec ) = 0.42737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
6.3529 2.7881 2.3773 2.0220 1.1720 1.1720 0.9541 0.9541 1.1211 1.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3062.03146470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78021899
PAW double counting = 5850.09282869 -5788.61164432
entropy T*S EENTRO = 0.01508024
eigenvalues EBANDS = -565.76744790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22519897 eV
energy without entropy = -91.24027921 energy(sigma->0) = -91.23022572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1027132E-02 (-0.3178559E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0545828 magnetization
Broyden mixing:
rms(total) = 0.23379E-02 rms(broyden)= 0.23359E-02
rms(prec ) = 0.30567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0224
6.8434 3.1839 2.5432 1.9931 1.1560 1.1560 1.1981 0.9319 0.9319 1.1548
1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.78428745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76251520
PAW double counting = 5841.21878512 -5779.73420382
entropy T*S EENTRO = 0.01505561
eigenvalues EBANDS = -566.00132080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22622610 eV
energy without entropy = -91.24128171 energy(sigma->0) = -91.23124464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3063440E-03 (-0.4058261E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0543021 magnetization
Broyden mixing:
rms(total) = 0.13310E-02 rms(broyden)= 0.13308E-02
rms(prec ) = 0.17108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0996
7.3045 3.8614 2.6922 2.2450 1.8048 1.1965 1.1965 1.1146 1.1146 0.9006
0.9006 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.83517346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76533012
PAW double counting = 5843.58905502 -5782.10555713
entropy T*S EENTRO = 0.01507211
eigenvalues EBANDS = -565.95248913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22653245 eV
energy without entropy = -91.24160455 energy(sigma->0) = -91.23155648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2366595E-03 (-0.4924308E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0539647 magnetization
Broyden mixing:
rms(total) = 0.76216E-03 rms(broyden)= 0.76162E-03
rms(prec ) = 0.95391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0399
7.4214 4.1489 2.6024 2.4386 1.8125 1.1204 1.1204 1.0397 1.0397 0.9150
0.9150 0.9723 0.9723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.82329069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76543103
PAW double counting = 5844.39025897 -5782.90704375
entropy T*S EENTRO = 0.01507549
eigenvalues EBANDS = -565.96443020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22676910 eV
energy without entropy = -91.24184460 energy(sigma->0) = -91.23179427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3198894E-04 (-0.6091885E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0539370 magnetization
Broyden mixing:
rms(total) = 0.34438E-03 rms(broyden)= 0.34416E-03
rms(prec ) = 0.44227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0115
7.5647 4.1979 2.6212 2.4606 1.8244 1.1423 1.1423 1.1285 1.1285 1.0457
1.0457 0.9617 0.9617 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.80611357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76458636
PAW double counting = 5844.27662885 -5782.79332960
entropy T*S EENTRO = 0.01506588
eigenvalues EBANDS = -565.98086904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22680109 eV
energy without entropy = -91.24186698 energy(sigma->0) = -91.23182305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3471677E-04 (-0.8975187E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0539441 magnetization
Broyden mixing:
rms(total) = 0.43193E-03 rms(broyden)= 0.43169E-03
rms(prec ) = 0.55161E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
7.8082 4.6226 2.6788 2.6788 1.8460 1.8460 0.9367 0.9367 1.1276 1.1276
1.1025 1.1025 0.9311 0.9311 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.80665205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76473803
PAW double counting = 5844.58964607 -5783.10638173
entropy T*S EENTRO = 0.01506458
eigenvalues EBANDS = -565.98048073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22683581 eV
energy without entropy = -91.24190039 energy(sigma->0) = -91.23185734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1853638E-04 (-0.2192579E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0539377 magnetization
Broyden mixing:
rms(total) = 0.36656E-03 rms(broyden)= 0.36655E-03
rms(prec ) = 0.46365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0269
7.9349 4.8777 2.9092 2.5541 2.1303 1.9437 1.0246 1.0246 1.1159 1.1159
1.0688 1.0688 0.9381 0.9381 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.81032514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76498582
PAW double counting = 5845.02118846 -5783.53803334
entropy T*S EENTRO = 0.01506665
eigenvalues EBANDS = -565.97696684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22685435 eV
energy without entropy = -91.24192099 energy(sigma->0) = -91.23187656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4644021E-05 (-0.2212966E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0539377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.66207884
-Hartree energ DENC = -3061.81910225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76550387
PAW double counting = 5845.36079982 -5783.87778219
entropy T*S EENTRO = 0.01507001
eigenvalues EBANDS = -565.96857829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22685899 eV
energy without entropy = -91.24192900 energy(sigma->0) = -91.23188233
--------------------------------------------------------------------------------------------------------
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 -79.6907 2 -79.6958 3 -79.7116 4 -79.7291 5 -93.1790
6 -93.1378 7 -93.1665 8 -93.1469 9 -39.6944 10 -39.6969
11 -39.6926 12 -39.6369 13 -39.6823 14 -39.6673 15 -40.2590
16 -39.7032 17 -39.6962 18 -40.2852
E-fermi : -5.7454 XC(G=0): -2.5854 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3133 2.00000
2 -23.7927 2.00000
3 -23.7716 2.00000
4 -23.2334 2.00000
5 -14.2386 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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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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-16.761 20.566 0.059 0.029 -0.004 -0.074 -0.036 0.005
-0.046 0.059 -10.254 0.011 -0.037 12.667 -0.014 0.050
-0.022 0.029 0.011 -10.254 0.061 -0.014 12.667 -0.082
0.003 -0.004 -0.037 0.061 -10.344 0.050 -0.082 12.788
0.058 -0.074 12.667 -0.014 0.050 -15.568 0.019 -0.067
0.028 -0.036 -0.014 12.667 -0.082 0.019 -15.568 0.110
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total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.160 0.075 -0.011 0.065 0.030 -0.005
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0.160 0.150 2.265 -0.025 0.073 0.282 -0.016 0.051
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-0.005 -0.002 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 57.68566 1262.45439 -226.48011 -78.87340 -44.99754 -717.86598
Hartree 773.69240 1711.41283 576.70054 -59.23196 -35.38151 -467.64217
E(xc) -204.52989 -203.91659 -204.59781 -0.09901 -0.05095 -0.60668
Local -1412.35229 -3534.85862 -934.42850 136.94540 78.73694 1162.34894
n-local 15.06853 14.60966 15.38221 0.30551 0.36616 0.31099
augment 7.60152 6.94744 7.78068 0.01220 -0.02410 0.77560
Kinetic 751.85908 733.79733 754.17766 0.37842 0.83797 22.86966
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4419351 -2.0204974 -3.9322595 -0.5628476 -0.5130379 0.1903537
in kB -5.5145904 -3.2371951 -6.3001770 -0.9017816 -0.8219776 0.3049803
external PRESSURE = -5.0173208 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.194E+03 0.660E+02 0.365E+02 -.213E+03 -.752E+02 -.139E+01 0.190E+02 0.927E+01 0.911E-04 -.288E-03 -.934E-05
-.115E+03 -.409E+02 0.169E+03 0.117E+03 0.418E+02 -.188E+03 -.131E+01 -.104E+01 0.193E+02 0.133E-03 0.117E-03 -.381E-03
0.638E+02 0.618E+02 -.192E+03 -.574E+02 -.673E+02 0.210E+03 -.655E+01 0.549E+01 -.187E+02 0.475E-04 -.108E-03 0.601E-03
0.977E+02 -.153E+03 0.140E+02 -.111E+03 0.164E+03 -.227E+02 0.131E+02 -.109E+02 0.838E+01 0.907E-04 0.165E-03 0.789E-04
0.118E+03 0.139E+03 -.162E+02 -.121E+03 -.141E+03 0.165E+02 0.259E+01 0.223E+01 -.221E+00 0.282E-03 0.355E-03 0.237E-03
-.170E+03 0.745E+02 0.385E+02 0.173E+03 -.751E+02 -.384E+02 -.335E+01 0.713E+00 -.746E-01 -.360E-03 0.111E-03 -.485E-04
0.111E+03 -.833E+02 -.137E+03 -.112E+03 0.848E+02 0.139E+03 0.150E+01 -.163E+01 -.203E+01 0.179E-03 -.494E-03 0.545E-04
-.796E+02 -.152E+03 0.545E+02 0.820E+02 0.154E+03 -.556E+02 -.252E+01 -.277E+01 0.120E+01 0.352E-04 -.280E-03 -.933E-04
0.102E+02 0.410E+02 -.305E+02 -.102E+02 -.435E+02 0.325E+02 0.304E-02 0.252E+01 -.198E+01 -.110E-04 -.247E-04 0.340E-04
0.460E+02 0.149E+02 0.261E+02 -.484E+02 -.149E+02 -.279E+02 0.246E+01 -.497E-01 0.193E+01 -.180E-04 -.897E-06 0.168E-04
-.315E+02 0.243E+02 0.390E+02 0.328E+02 -.257E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 0.117E-04 -.223E-04 -.463E-04
-.458E+02 0.594E+01 -.290E+02 0.478E+02 -.577E+01 0.313E+02 -.202E+01 -.295E+00 -.236E+01 0.218E-04 0.931E-05 0.289E-04
0.513E+02 -.136E+02 -.110E+02 -.543E+02 0.140E+02 0.108E+02 0.312E+01 -.444E+00 0.141E+00 -.312E-04 -.304E-04 0.579E-04
-.555E+01 -.235E+02 -.488E+02 0.673E+01 0.247E+02 0.514E+02 -.118E+01 -.122E+01 -.267E+01 0.102E-04 -.275E-05 0.518E-04
0.786E+01 -.188E+02 0.308E+02 -.720E+01 0.198E+02 -.350E+02 -.805E+00 -.969E+00 0.469E+01 0.357E-04 0.280E-04 0.384E-04
-.852E+00 -.318E+02 0.438E+02 0.217E+00 0.335E+02 -.465E+02 0.529E+00 -.168E+01 0.274E+01 0.282E-04 0.312E-04 -.366E-04
-.399E+02 -.322E+02 -.199E+02 0.422E+02 0.336E+02 0.217E+02 -.215E+01 -.143E+01 -.182E+01 -.179E-05 0.140E-04 0.582E-06
0.165E+02 -.166E+02 -.134E+02 -.173E+02 0.158E+02 0.176E+02 0.871E+00 0.102E+01 -.469E+01 0.408E-04 0.389E-04 -.398E-06
-----------------------------------------------------------------------------------------------
-.161E+01 -.996E+01 -.156E+02 0.711E-14 0.231E-13 -.249E-13 0.162E+01 0.997E+01 0.156E+02 0.585E-03 -.380E-03 0.585E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71702 2.14754 4.87179 -0.076201 0.106967 0.109315
5.55556 4.58590 4.01150 0.054977 -0.181648 0.034217
3.32413 3.55248 6.73958 -0.058964 -0.016599 -0.067913
3.65425 5.88422 5.43520 0.201199 -0.002818 -0.227337
3.33912 2.20902 5.77839 0.074238 0.040989 0.054021
6.01402 3.06330 4.43612 0.039651 0.049014 -0.008329
2.97516 5.16412 6.74124 -0.077377 -0.095561 0.160445
5.03373 6.04810 4.53719 -0.105337 -0.028894 0.058090
3.33173 1.03576 6.68919 -0.028466 -0.025847 -0.055738
2.15990 2.23663 4.85737 0.102339 -0.021960 0.065664
6.62273 2.41767 3.24564 0.003885 0.007521 0.029596
6.97695 3.19546 5.57205 -0.055020 -0.122127 -0.018386
1.49789 5.37258 6.66968 0.107361 -0.024103 -0.049390
3.53496 5.73996 7.99929 -0.000579 -0.050762 -0.082437
3.33211 8.34798 4.14511 -0.146236 0.089656 0.481213
4.77869 6.81920 3.30207 -0.106389 0.049611 0.002817
6.05208 6.71234 5.39590 0.074753 -0.033973 0.011488
3.20083 8.19291 4.88327 -0.003836 0.260534 -0.497337
-----------------------------------------------------------------------------------
total drift: 0.012082 0.002750 0.001417
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2268589906 eV
energy without entropy= -91.2419289994 energy(sigma->0) = -91.23188233
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.967 0.005 4.209
2 1.237 2.974 0.005 4.216
3 1.238 2.966 0.005 4.209
4 1.236 2.974 0.005 4.214
5 0.672 0.949 0.298 1.920
6 0.672 0.954 0.303 1.929
7 0.672 0.955 0.305 1.932
8 0.674 0.956 0.304 1.933
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.994
User time (sec): 157.170
System time (sec): 0.824
Elapsed time (sec): 158.162
Maximum memory used (kb): 891252.
Average memory used (kb): N/A
Minor page faults: 175153
Major page faults: 0
Voluntary context switches: 2108