./iterations/neb0_image02_iter170_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 04:25:04
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 0.464 0.252 0.490- 6 1.64 5 1.64
2 0.529 0.485 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.690- 5 1.64 7 1.65
4 0.267 0.616 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.581- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.508 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.550 0.648 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.648 0.266 0.319- 6 1.49
12 0.685 0.372 0.539- 6 1.49
13 0.106 0.492 0.741- 7 1.48
14 0.319 0.557 0.849- 7 1.49
15 0.422 0.713 0.321- 8 1.49
16 0.657 0.682 0.265- 8 1.49
17 0.589 0.701 0.497- 8 1.50
18 0.340 0.680 0.600- 4 0.97
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)
0.464005820 0.252325790 0.489880250
0.529114920 0.485199770 0.370268660
0.319131470 0.362265540 0.690193670
0.267467060 0.616331480 0.601481540
0.328513660 0.239506840 0.581422050
0.586433630 0.343397530 0.430104340
0.252008830 0.508428200 0.725471610
0.549588350 0.648487040 0.362771120
0.336879900 0.111215230 0.656267070
0.210186130 0.242090430 0.490835150
0.648040470 0.266313630 0.319029510
0.684699230 0.372159770 0.538950050
0.105834100 0.491605190 0.741235130
0.318916410 0.557417990 0.849138900
0.422002970 0.712529510 0.321257820
0.657438100 0.681825150 0.265337180
0.589360680 0.701325680 0.497110230
0.340464360 0.680093150 0.600303870
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)
0.46400582 0.25232579 0.48988025
0.52911492 0.48519977 0.37026866
0.31913147 0.36226554 0.69019367
0.26746706 0.61633148 0.60148154
0.32851366 0.23950684 0.58142205
0.58643363 0.34339753 0.43010434
0.25200883 0.50842820 0.72547161
0.54958835 0.64848704 0.36277112
0.33687990 0.11121523 0.65626707
0.21018613 0.24209043 0.49083515
0.64804047 0.26631363 0.31902951
0.68469923 0.37215977 0.53895005
0.10583410 0.49160519 0.74123513
0.31891641 0.55741799 0.84913890
0.42200297 0.71252951 0.32125782
0.65743810 0.68182515 0.26533718
0.58936068 0.70132568 0.49711023
0.34046436 0.68009315 0.60030387
position of ions in cartesian coordinates (Angst):
4.64005820 2.52325790 4.89880250
5.29114920 4.85199770 3.70268660
3.19131470 3.62265540 6.90193670
2.67467060 6.16331480 6.01481540
3.28513660 2.39506840 5.81422050
5.86433630 3.43397530 4.30104340
2.52008830 5.08428200 7.25471610
5.49588350 6.48487040 3.62771120
3.36879900 1.11215230 6.56267070
2.10186130 2.42090430 4.90835150
6.48040470 2.66313630 3.19029510
6.84699230 3.72159770 5.38950050
1.05834100 4.91605190 7.41235130
3.18916410 5.57417990 8.49138900
4.22002970 7.12529510 3.21257820
6.57438100 6.81825150 2.65337180
5.89360680 7.01325680 4.97110230
3.40464360 6.80093150 6.00303870
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3638003E+03 (-0.1432954E+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 = 861.78178878
-Hartree energ DENC = -2656.26600507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83733039
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00960637
eigenvalues EBANDS = -274.28728016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.80025830 eV
energy without entropy = 363.79065193 energy(sigma->0) = 363.79705617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3619504E+03 (-0.3499692E+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 = 861.78178878
-Hartree energ DENC = -2656.26600507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83733039
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00871518
eigenvalues EBANDS = -636.23679041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.84985686 eV
energy without entropy = 1.84114168 energy(sigma->0) = 1.84695180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9751130E+02 (-0.9717398E+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 = 861.78178878
-Hartree energ DENC = -2656.26600507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83733039
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02051672
eigenvalues EBANDS = -733.75989294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66144414 eV
energy without entropy = -95.68196086 energy(sigma->0) = -95.66828304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4568938E+01 (-0.4558158E+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 = 861.78178878
-Hartree energ DENC = -2656.26600507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83733039
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02554123
eigenvalues EBANDS = -738.33385563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23038231 eV
energy without entropy = -100.25592355 energy(sigma->0) = -100.23889606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9096826E-01 (-0.9093844E-01)
number of electron 50.0000157 magnetization
augmentation part 2.6722874 magnetization
Broyden mixing:
rms(total) = 0.22223E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2656.26600507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83733039
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02514048
eigenvalues EBANDS = -738.42442314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32135058 eV
energy without entropy = -100.34649105 energy(sigma->0) = -100.32973074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8642872E+01 (-0.3101692E+01)
number of electron 50.0000140 magnetization
augmentation part 2.1094969 magnetization
Broyden mixing:
rms(total) = 0.11714E+01 rms(broyden)= 0.11710E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2759.42396286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60974738
PAW double counting = 3104.77730827 -3043.19406230
entropy T*S EENTRO = 0.02276484
eigenvalues EBANDS = -631.88721371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67847839 eV
energy without entropy = -91.70124324 energy(sigma->0) = -91.68606667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8166110E+00 (-0.1841905E+00)
number of electron 50.0000138 magnetization
augmentation part 2.0213044 magnetization
Broyden mixing:
rms(total) = 0.48464E+00 rms(broyden)= 0.48457E+00
rms(prec ) = 0.59116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1455 1.3709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2785.64032200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70163462
PAW double counting = 4733.59709352 -4672.12398577
entropy T*S EENTRO = 0.02158756
eigenvalues EBANDS = -606.83481527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86186738 eV
energy without entropy = -90.88345493 energy(sigma->0) = -90.86906323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3814249E+00 (-0.5587236E-01)
number of electron 50.0000138 magnetization
augmentation part 2.0452779 magnetization
Broyden mixing:
rms(total) = 0.16937E+00 rms(broyden)= 0.16935E+00
rms(prec ) = 0.23048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2017 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2800.41535844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92773991
PAW double counting = 5439.82660966 -5378.35323831
entropy T*S EENTRO = 0.02092691
eigenvalues EBANDS = -592.90406215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48044245 eV
energy without entropy = -90.50136936 energy(sigma->0) = -90.48741809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8676542E-01 (-0.1368649E-01)
number of electron 50.0000137 magnetization
augmentation part 2.0485050 magnetization
Broyden mixing:
rms(total) = 0.43097E-01 rms(broyden)= 0.43074E-01
rms(prec ) = 0.85585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.3921 1.1056 1.1056 1.5231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2816.52037768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96880488
PAW double counting = 5752.35407513 -5690.93754468
entropy T*S EENTRO = 0.02065182
eigenvalues EBANDS = -577.69622647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39367703 eV
energy without entropy = -90.41432885 energy(sigma->0) = -90.40056097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5582917E-02 (-0.4991160E-02)
number of electron 50.0000137 magnetization
augmentation part 2.0374713 magnetization
Broyden mixing:
rms(total) = 0.33098E-01 rms(broyden)= 0.33083E-01
rms(prec ) = 0.55028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.2530 2.2530 0.9159 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2825.44945008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34744168
PAW double counting = 5790.97755329 -5729.57601677
entropy T*S EENTRO = 0.02034529
eigenvalues EBANDS = -569.12490749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38809411 eV
energy without entropy = -90.40843940 energy(sigma->0) = -90.39487588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3472717E-02 (-0.7519993E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0401301 magnetization
Broyden mixing:
rms(total) = 0.13147E-01 rms(broyden)= 0.13145E-01
rms(prec ) = 0.32303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.6653 1.9725 1.0637 1.1178 1.2226 1.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2826.02649369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27769248
PAW double counting = 5736.13421297 -5674.69882959
entropy T*S EENTRO = 0.02035657
eigenvalues EBANDS = -568.51544554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39156683 eV
energy without entropy = -90.41192340 energy(sigma->0) = -90.39835235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3205254E-02 (-0.7544380E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0444887 magnetization
Broyden mixing:
rms(total) = 0.13828E-01 rms(broyden)= 0.13817E-01
rms(prec ) = 0.24257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5144
2.6294 2.6294 0.9662 1.1370 1.1370 1.0510 1.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2828.50286165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35087588
PAW double counting = 5735.40450442 -5673.95584569
entropy T*S EENTRO = 0.02015654
eigenvalues EBANDS = -566.12854156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39477208 eV
energy without entropy = -90.41492862 energy(sigma->0) = -90.40149093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2513977E-02 (-0.1997558E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0426513 magnetization
Broyden mixing:
rms(total) = 0.82542E-02 rms(broyden)= 0.82521E-02
rms(prec ) = 0.15435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6397
3.3261 2.5414 2.0306 0.9281 1.0840 1.0840 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2829.45886915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34268750
PAW double counting = 5717.39554243 -5655.94489402
entropy T*S EENTRO = 0.02013014
eigenvalues EBANDS = -565.16882294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39728606 eV
energy without entropy = -90.41741620 energy(sigma->0) = -90.40399611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3139047E-02 (-0.1409432E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0412386 magnetization
Broyden mixing:
rms(total) = 0.68990E-02 rms(broyden)= 0.68963E-02
rms(prec ) = 0.10302E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6923
4.2606 2.4270 2.4270 1.1451 1.1451 1.0551 0.8858 0.9425 0.9425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2830.99264662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38408193
PAW double counting = 5728.50866865 -5667.05855227
entropy T*S EENTRO = 0.02002306
eigenvalues EBANDS = -563.67893983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40042511 eV
energy without entropy = -90.42044817 energy(sigma->0) = -90.40709946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1958478E-02 (-0.3525817E-04)
number of electron 50.0000137 magnetization
augmentation part 2.0403197 magnetization
Broyden mixing:
rms(total) = 0.52645E-02 rms(broyden)= 0.52636E-02
rms(prec ) = 0.75761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7794
5.1402 2.6806 2.3747 1.4644 1.0517 1.0517 1.0715 1.0715 0.9437 0.9437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.51490205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39781080
PAW double counting = 5732.16313799 -5670.71533231
entropy T*S EENTRO = 0.01997943
eigenvalues EBANDS = -563.17001741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40238359 eV
energy without entropy = -90.42236301 energy(sigma->0) = -90.40904340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1508789E-02 (-0.1025700E-03)
number of electron 50.0000137 magnetization
augmentation part 2.0426582 magnetization
Broyden mixing:
rms(total) = 0.39693E-02 rms(broyden)= 0.39638E-02
rms(prec ) = 0.54437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8338
5.8398 2.7951 2.6032 1.7576 1.0126 1.0126 1.1331 1.1331 1.0658 0.9450
0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.38639338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37835236
PAW double counting = 5724.86462565 -5663.41160441
entropy T*S EENTRO = 0.01998791
eigenvalues EBANDS = -563.28580048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40389238 eV
energy without entropy = -90.42388028 energy(sigma->0) = -90.41055501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7264361E-03 (-0.1571418E-04)
number of electron 50.0000137 magnetization
augmentation part 2.0423869 magnetization
Broyden mixing:
rms(total) = 0.25384E-02 rms(broyden)= 0.25382E-02
rms(prec ) = 0.31970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8401
6.2442 2.9406 2.2742 2.2742 1.0350 1.0350 1.1633 1.1633 1.0428 1.0428
0.9441 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.47567022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37997861
PAW double counting = 5727.61559214 -5666.16391107
entropy T*S EENTRO = 0.01999699
eigenvalues EBANDS = -563.19754522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40461881 eV
energy without entropy = -90.42461580 energy(sigma->0) = -90.41128447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3143966E-03 (-0.8856148E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0421810 magnetization
Broyden mixing:
rms(total) = 0.88855E-03 rms(broyden)= 0.88724E-03
rms(prec ) = 0.12509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9346
6.9974 3.4797 2.4504 2.3622 1.5211 1.0463 1.0463 1.1830 1.1830 1.0501
1.0501 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.42233865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37628277
PAW double counting = 5728.26386577 -5666.81181425
entropy T*S EENTRO = 0.01997395
eigenvalues EBANDS = -563.24784277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40493321 eV
energy without entropy = -90.42490716 energy(sigma->0) = -90.41159119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.1604771E-03 (-0.3358172E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0417817 magnetization
Broyden mixing:
rms(total) = 0.62253E-03 rms(broyden)= 0.62156E-03
rms(prec ) = 0.82752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.3093 3.9659 2.6246 2.1808 1.6035 1.0526 1.0526 1.1572 1.1572 1.1085
1.1085 0.9627 0.8410 0.8410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.46535430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37899587
PAW double counting = 5730.40683178 -5668.95547641
entropy T*S EENTRO = 0.01996119
eigenvalues EBANDS = -563.20699178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40509369 eV
energy without entropy = -90.42505488 energy(sigma->0) = -90.41174742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3176252E-04 (-0.3315299E-06)
number of electron 50.0000137 magnetization
augmentation part 2.0417961 magnetization
Broyden mixing:
rms(total) = 0.51959E-03 rms(broyden)= 0.51954E-03
rms(prec ) = 0.66828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
7.5104 4.1282 2.3815 2.3815 2.3643 1.0557 1.0557 1.3813 1.2109 1.2109
1.1407 1.1407 0.9140 0.8561 0.8561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.45593383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37851558
PAW double counting = 5730.01993286 -5668.56846417
entropy T*S EENTRO = 0.01997420
eigenvalues EBANDS = -563.21609006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40512545 eV
energy without entropy = -90.42509965 energy(sigma->0) = -90.41178351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5676106E-04 (-0.1146914E-05)
number of electron 50.0000137 magnetization
augmentation part 2.0418500 magnetization
Broyden mixing:
rms(total) = 0.34244E-03 rms(broyden)= 0.34224E-03
rms(prec ) = 0.43796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9672
7.7230 4.5025 2.7668 2.7668 2.1292 1.5884 1.0535 1.0535 1.0498 1.0498
1.0933 1.0933 0.9258 0.9258 0.8877 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.43817323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37798451
PAW double counting = 5728.79455194 -5667.34297751
entropy T*S EENTRO = 0.01998675
eigenvalues EBANDS = -563.23349465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40518221 eV
energy without entropy = -90.42516896 energy(sigma->0) = -90.41184446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4348747E-05 (-0.3491368E-06)
number of electron 50.0000137 magnetization
augmentation part 2.0418500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 861.78178878
-Hartree energ DENC = -2831.43511673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37781158
PAW double counting = 5728.82466450 -5667.37300866
entropy T*S EENTRO = 0.01997516
eigenvalues EBANDS = -563.23645238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40518656 eV
energy without entropy = -90.42516172 energy(sigma->0) = -90.41184495
--------------------------------------------------------------------------------------------------------
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 -79.6920 2 -79.6915 3 -79.6292 4 -79.6502 5 -93.1076
6 -93.1167 7 -92.9566 8 -92.8268 9 -39.6719 10 -39.6252
11 -39.6289 12 -39.6330 13 -39.5460 14 -39.6484 15 -39.8170
16 -39.7552 17 -39.8234 18 -44.0034
E-fermi : -5.7919 XC(G=0): -2.6650 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2096 2.00000
2 -24.0118 2.00000
3 -23.6673 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.570 0.048 0.020 -0.008 -0.061 -0.025 0.010
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-0.015 0.020 0.023 -10.260 0.067 -0.031 12.675 -0.090
0.006 -0.008 -0.044 0.067 -10.334 0.059 -0.090 12.774
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -30.65591 933.53650 -41.10089 -12.58768 -141.53742 -595.76259
Hartree 723.49248 1359.00256 748.95228 -41.92327 -83.43940 -429.98576
E(xc) -204.23201 -203.47511 -204.38881 0.17722 -0.13460 -0.29194
Local -1273.44939 -2844.09005 -1301.54470 66.93356 218.82690 1013.68919
n-local 16.86042 16.72678 15.98227 0.20191 -0.41280 -0.23517
augment 7.28032 6.33490 8.13362 -0.77367 0.31543 0.41897
Kinetic 750.30003 721.31001 763.41822 -11.99405 6.35075 11.93630
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8710032 -3.1213405 -3.0149591 0.0340201 -0.0311452 -0.2310020
in kB -4.5998563 -5.0009410 -4.8304992 0.0545062 -0.0499001 -0.3701062
external PRESSURE = -4.8104322 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
-----------------------------------------------------------------------------------------------
-.430E+02 0.169E+03 0.510E+02 0.454E+02 -.185E+03 -.573E+02 -.242E+01 0.156E+02 0.629E+01 0.148E-05 0.157E-04 0.514E-03
-.169E+02 -.401E+02 0.128E+03 0.165E+01 0.354E+02 -.138E+03 0.153E+02 0.467E+01 0.105E+02 0.865E-03 0.439E-03 0.120E-03
0.170E+02 0.645E+02 -.158E+03 -.593E+01 -.686E+02 0.173E+03 -.111E+02 0.413E+01 -.147E+02 0.167E-03 -.645E-03 0.410E-03
0.105E+03 -.142E+03 0.518E+02 -.133E+03 0.137E+03 -.756E+02 0.284E+02 0.510E+01 0.237E+02 -.830E-03 0.609E-03 -.247E-03
0.100E+03 0.142E+03 -.373E+01 -.103E+03 -.145E+03 0.333E+01 0.271E+01 0.237E+01 0.400E+00 -.102E-02 -.411E-04 0.119E-02
-.159E+03 0.599E+02 0.312E+02 0.163E+03 -.607E+02 -.312E+02 -.384E+01 0.775E+00 0.506E-01 0.126E-02 -.720E-04 0.896E-05
0.850E+02 -.467E+02 -.142E+03 -.870E+02 0.485E+02 0.144E+03 0.202E+01 -.181E+01 -.237E+01 0.315E-04 0.166E-03 -.493E-03
-.437E+02 -.142E+03 0.477E+02 0.443E+02 0.146E+03 -.479E+02 -.551E+00 -.331E+01 0.177E+00 0.656E-04 0.887E-03 0.131E-04
0.580E+01 0.445E+02 -.236E+02 -.561E+01 -.472E+02 0.252E+02 -.177E+00 0.274E+01 -.160E+01 -.846E-04 -.868E-04 0.961E-04
0.441E+02 0.161E+02 0.268E+02 -.466E+02 -.160E+02 -.287E+02 0.249E+01 -.525E-01 0.193E+01 -.931E-04 -.454E-04 0.999E-04
-.305E+02 0.274E+02 0.355E+02 0.318E+02 -.291E+02 -.378E+02 -.132E+01 0.166E+01 0.240E+01 0.880E-04 -.805E-04 -.427E-04
-.441E+02 -.165E+00 -.274E+02 0.461E+02 0.746E+00 0.296E+02 -.206E+01 -.585E+00 -.228E+01 0.945E-04 -.135E-04 0.610E-04
0.491E+02 -.257E+00 -.183E+02 -.524E+02 -.141E+00 0.187E+02 0.319E+01 0.341E+00 -.330E+00 -.612E-04 0.357E-05 0.458E-05
-.958E+01 -.187E+02 -.454E+02 0.110E+02 0.197E+02 0.480E+02 -.140E+01 -.102E+01 -.264E+01 0.463E-05 0.518E-04 0.519E-04
0.243E+02 -.289E+02 0.222E+02 -.271E+02 0.302E+02 -.232E+02 0.271E+01 -.136E+01 0.889E+00 0.253E-04 0.800E-04 0.197E-04
-.302E+02 -.200E+02 0.284E+02 0.324E+02 0.207E+02 -.304E+02 -.225E+01 -.698E+00 0.203E+01 -.930E-05 0.776E-04 -.144E-04
-.217E+02 -.285E+02 -.248E+02 0.226E+02 0.296E+02 0.275E+02 -.859E+00 -.108E+01 -.270E+01 -.223E-04 0.759E-04 0.225E-04
-.569E+02 -.779E+02 -.166E+01 0.631E+02 0.834E+02 0.139E+01 -.616E+01 -.560E+01 0.305E+00 -.489E-03 -.291E-03 0.226E-04
-----------------------------------------------------------------------------------------------
-.247E+02 -.218E+02 -.221E+02 0.639E-13 -.199E-12 0.293E-13 0.247E+02 0.218E+02 0.221E+02 -.501E-05 0.113E-02 0.184E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64006 2.52326 4.89880 0.028452 0.007489 -0.013340
5.29115 4.85200 3.70269 -0.001722 -0.013105 -0.008413
3.19131 3.62266 6.90194 0.046305 -0.037517 -0.019466
2.67467 6.16331 6.01482 0.023826 0.114072 -0.059650
3.28514 2.39507 5.81422 -0.004364 0.047026 -0.000385
5.86434 3.43398 4.30104 0.007662 -0.010984 -0.000076
2.52009 5.08428 7.25472 -0.038521 -0.020265 0.006450
5.49588 6.48487 3.62771 0.094060 -0.031238 0.018350
3.36880 1.11215 6.56267 0.010128 0.027655 0.007984
2.10186 2.42090 4.90835 -0.005911 0.002859 0.010836
6.48040 2.66314 3.19030 -0.000940 -0.001241 0.007834
6.84699 3.72160 5.38950 -0.039445 -0.002711 -0.024956
1.05834 4.91605 7.41235 -0.094050 -0.055903 0.056337
3.18916 5.57418 8.49139 0.014112 0.012134 -0.013035
4.22003 7.12530 3.21258 -0.052653 -0.021333 -0.023692
6.57438 6.81825 2.65337 -0.005751 0.019935 -0.018289
5.89361 7.01326 4.97110 -0.034339 0.007071 0.033300
3.40464 6.80093 6.00304 0.053149 -0.043942 0.040210
-----------------------------------------------------------------------------------
total drift: 0.021164 -0.013635 0.018671
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4051865582 eV
energy without entropy= -90.4251617220 energy(sigma->0) = -90.41184495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.236 2.973 0.005 4.214
4 1.244 2.949 0.010 4.203
5 0.671 0.956 0.307 1.934
6 0.670 0.957 0.308 1.935
7 0.675 0.964 0.301 1.940
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 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 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 157.539
User time (sec): 156.347
System time (sec): 1.192
Elapsed time (sec): 157.703
Maximum memory used (kb): 890180.
Average memory used (kb): N/A
Minor page faults: 136043
Major page faults: 0
Voluntary context switches: 3210