iterations/neb0_image09_iter225_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 06:59:52
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 0.494- 5 1.64 6 1.64
2 0.570 0.452 0.403- 8 1.64 6 1.64
3 0.323 0.349 0.676- 7 1.65 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.335 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.299 0.556- 6 1.49
13 0.155 0.543 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.317 0.912 0.431- 18 0.76
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.282 0.857 0.469- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472144580 0.215276850 0.493857500
0.569846530 0.451677490 0.403254660
0.322667300 0.349349970 0.676429390
0.375487770 0.578949930 0.543163360
0.333313910 0.214979470 0.581729200
0.606176260 0.296805990 0.444996740
0.300091690 0.512336840 0.672911710
0.511419970 0.597097830 0.452613000
0.334570950 0.096763900 0.671378950
0.218689270 0.211609130 0.486649410
0.659170490 0.228702350 0.324294950
0.705486260 0.298871260 0.556302120
0.155133390 0.542651160 0.659333420
0.357464870 0.567890200 0.798502420
0.316973620 0.912072040 0.430535600
0.474333170 0.673644920 0.331196080
0.614823530 0.666545700 0.534489230
0.282292550 0.857292920 0.469419910
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)
0.47214458 0.21527685 0.49385750
0.56984653 0.45167749 0.40325466
0.32266730 0.34934997 0.67642939
0.37548777 0.57894993 0.54316336
0.33331391 0.21497947 0.58172920
0.60617626 0.29680599 0.44499674
0.30009169 0.51233684 0.67291171
0.51141997 0.59709783 0.45261300
0.33457095 0.09676390 0.67137895
0.21868927 0.21160913 0.48664941
0.65917049 0.22870235 0.32429495
0.70548626 0.29887126 0.55630212
0.15513339 0.54265116 0.65933342
0.35746487 0.56789020 0.79850242
0.31697362 0.91207204 0.43053560
0.47433317 0.67364492 0.33119608
0.61482353 0.66654570 0.53448923
0.28229255 0.85729292 0.46941991
position of ions in cartesian coordinates (Angst):
4.72144580 2.15276850 4.93857500
5.69846530 4.51677490 4.03254660
3.22667300 3.49349970 6.76429390
3.75487770 5.78949930 5.43163360
3.33313910 2.14979470 5.81729200
6.06176260 2.96805990 4.44996740
3.00091690 5.12336840 6.72911710
5.11419970 5.97097830 4.52613000
3.34570950 0.96763900 6.71378950
2.18689270 2.11609130 4.86649410
6.59170490 2.28702350 3.24294950
7.05486260 2.98871260 5.56302120
1.55133390 5.42651160 6.59333420
3.57464870 5.67890200 7.98502420
3.16973620 9.12072040 4.30535600
4.74333170 6.73644920 3.31196080
6.14823530 6.66545700 5.34489230
2.82292550 8.57292920 4.69419910
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4068 (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) : 0.3740147E+03 (-0.1428040E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2857.89836476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04446237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019705
eigenvalues EBANDS = -267.18393152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.01466580 eV
energy without entropy = 373.99446875 energy(sigma->0) = 374.00793345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707206E+03 (-0.3581016E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2857.89836476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04446237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147978
eigenvalues EBANDS = -637.88581615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29406390 eV
energy without entropy = 3.29258412 energy(sigma->0) = 3.29357064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000157E+03 (-0.9968612E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2857.89836476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04446237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01441653
eigenvalues EBANDS = -737.91445975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72164296 eV
energy without entropy = -96.73605949 energy(sigma->0) = -96.72644847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533437E+01 (-0.4522811E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2857.89836476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04446237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01789208
eigenvalues EBANDS = -742.45137230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25507995 eV
energy without entropy = -101.27297203 energy(sigma->0) = -101.26104398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8901112E-01 (-0.8897050E-01)
number of electron 49.9999941 magnetization
augmentation part 2.7010153 magnetization
Broyden mixing:
rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01
rms(prec ) = 0.27724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2857.89836476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04446237
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01754095
eigenvalues EBANDS = -742.54003228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34409106 eV
energy without entropy = -101.36163201 energy(sigma->0) = -101.34993805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8667619E+01 (-0.3098945E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1316320 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2959.89188770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88565008
PAW double counting = 3155.69383571 -3094.08674528
entropy T*S EENTRO = 0.01763297
eigenvalues EBANDS = -637.23759344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67647179 eV
energy without entropy = -92.69410475 energy(sigma->0) = -92.68234944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8662801E+00 (-0.1714534E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0461710 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00
rms(prec ) = 0.58303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1134 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -2986.16730083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06270786
PAW double counting = 4869.01694199 -4807.53358093
entropy T*S EENTRO = 0.01542993
eigenvalues EBANDS = -612.14702560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81019171 eV
energy without entropy = -91.82562164 energy(sigma->0) = -91.81533502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3753258E+00 (-0.5443973E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0649419 magnetization
Broyden mixing:
rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00
rms(prec ) = 0.22116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1941 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3001.77017730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36865091
PAW double counting = 5639.91792034 -5578.44694700
entropy T*S EENTRO = 0.01409315
eigenvalues EBANDS = -597.46104184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43486588 eV
energy without entropy = -91.44895903 energy(sigma->0) = -91.43956359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8085114E-01 (-0.1316267E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0671541 magnetization
Broyden mixing:
rms(total) = 0.42195E-01 rms(broyden)= 0.42174E-01
rms(prec ) = 0.84869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5736
2.4305 1.0965 1.0965 1.6708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3017.46935948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37184685
PAW double counting = 5940.37035793 -5878.95247070
entropy T*S EENTRO = 0.01406274
eigenvalues EBANDS = -582.63108796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35401474 eV
energy without entropy = -91.36807748 energy(sigma->0) = -91.35870232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8157605E-02 (-0.4388795E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0565699 magnetization
Broyden mixing:
rms(total) = 0.29942E-01 rms(broyden)= 0.29930E-01
rms(prec ) = 0.52828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.4743 2.4743 0.9456 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3027.21165383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75556859
PAW double counting = 5953.26119167 -5891.85844008
entropy T*S EENTRO = 0.01441367
eigenvalues EBANDS = -573.24957303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34585714 eV
energy without entropy = -91.36027080 energy(sigma->0) = -91.35066169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4369692E-02 (-0.1174349E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0634094 magnetization
Broyden mixing:
rms(total) = 0.13236E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.29154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6574
2.7978 1.9385 1.9385 0.9494 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3028.49379008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67025950
PAW double counting = 5876.20700329 -5814.75892989
entropy T*S EENTRO = 0.01436507
eigenvalues EBANDS = -571.93177058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35022683 eV
energy without entropy = -91.36459190 energy(sigma->0) = -91.35501518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3240522E-02 (-0.2837851E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0639605 magnetization
Broyden mixing:
rms(total) = 0.10696E-01 rms(broyden)= 0.10695E-01
rms(prec ) = 0.18892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
3.5292 2.5327 2.0207 1.1459 1.1459 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3031.49343467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76769107
PAW double counting = 5891.54005559 -5830.08824824
entropy T*S EENTRO = 0.01432530
eigenvalues EBANDS = -569.03649226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35346735 eV
energy without entropy = -91.36779265 energy(sigma->0) = -91.35824245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3471812E-02 (-0.1220882E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0620016 magnetization
Broyden mixing:
rms(total) = 0.43383E-02 rms(broyden)= 0.43360E-02
rms(prec ) = 0.88950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
4.2450 2.5278 2.1583 1.4063 0.9446 1.0726 1.1690 1.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.01995047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77958965
PAW double counting = 5890.39090267 -5828.93934581
entropy T*S EENTRO = 0.01437040
eigenvalues EBANDS = -567.52514146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35693916 eV
energy without entropy = -91.37130956 energy(sigma->0) = -91.36172929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3328895E-02 (-0.7358755E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0612080 magnetization
Broyden mixing:
rms(total) = 0.37084E-02 rms(broyden)= 0.37056E-02
rms(prec ) = 0.59131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
5.3342 2.6501 2.2678 1.4370 0.9234 1.1008 1.1008 1.0588 1.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.68632432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78738673
PAW double counting = 5896.81844223 -5835.36873948
entropy T*S EENTRO = 0.01441620
eigenvalues EBANDS = -566.86808528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36026806 eV
energy without entropy = -91.37468425 energy(sigma->0) = -91.36507346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1183432E-02 (-0.1307302E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0609115 magnetization
Broyden mixing:
rms(total) = 0.32707E-02 rms(broyden)= 0.32704E-02
rms(prec ) = 0.47588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
6.2324 2.8372 2.3407 1.9346 1.1828 1.1828 0.9470 0.9470 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.83945244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79054108
PAW double counting = 5898.01683945 -5836.56800277
entropy T*S EENTRO = 0.01439390
eigenvalues EBANDS = -566.71840657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36145149 eV
energy without entropy = -91.37584539 energy(sigma->0) = -91.36624946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1502656E-02 (-0.3388772E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0620213 magnetization
Broyden mixing:
rms(total) = 0.17352E-02 rms(broyden)= 0.17326E-02
rms(prec ) = 0.25183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
6.8794 3.2411 2.5664 2.0024 1.2744 1.1566 1.1566 0.9446 0.9446 1.0692
1.0692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.72271454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77767117
PAW double counting = 5892.44651653 -5830.99522165
entropy T*S EENTRO = 0.01436874
eigenvalues EBANDS = -566.82621026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295414 eV
energy without entropy = -91.37732288 energy(sigma->0) = -91.36774372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4220622E-03 (-0.6988422E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0620606 magnetization
Broyden mixing:
rms(total) = 0.11983E-02 rms(broyden)= 0.11978E-02
rms(prec ) = 0.15752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
7.0458 3.5462 2.6376 2.2721 1.6931 1.0659 1.0659 1.1175 1.1175 0.9113
0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.73433113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77766824
PAW double counting = 5893.01012432 -5831.55927040
entropy T*S EENTRO = 0.01438689
eigenvalues EBANDS = -566.81458998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36337621 eV
energy without entropy = -91.37776310 energy(sigma->0) = -91.36817184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2396460E-03 (-0.3582924E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0619325 magnetization
Broyden mixing:
rms(total) = 0.82763E-03 rms(broyden)= 0.82736E-03
rms(prec ) = 0.10187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0573
7.3151 4.2216 2.6807 2.4583 1.8073 0.9769 0.9769 1.1632 1.1632 1.0878
1.0878 0.9205 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.70422228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77639508
PAW double counting = 5892.54798778 -5831.09713499
entropy T*S EENTRO = 0.01438796
eigenvalues EBANDS = -566.84366527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36361585 eV
energy without entropy = -91.37800381 energy(sigma->0) = -91.36841184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6048133E-04 (-0.8491896E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0617574 magnetization
Broyden mixing:
rms(total) = 0.34847E-03 rms(broyden)= 0.34826E-03
rms(prec ) = 0.47327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.6001 4.3997 2.7413 2.4187 1.8889 1.0299 1.0299 1.1836 1.1836 1.1305
1.1305 0.9752 0.9752 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.71329249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77721763
PAW double counting = 5893.45204187 -5832.00153494
entropy T*S EENTRO = 0.01438709
eigenvalues EBANDS = -566.83513136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36367633 eV
energy without entropy = -91.37806342 energy(sigma->0) = -91.36847203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2869969E-04 (-0.5084100E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0617352 magnetization
Broyden mixing:
rms(total) = 0.13979E-03 rms(broyden)= 0.13942E-03
rms(prec ) = 0.20970E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0454
7.8087 4.6048 2.6548 2.6548 1.9334 1.6876 1.0152 1.0152 1.1538 1.1538
1.1129 1.1129 0.9282 0.9282 0.9161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.71291379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77743135
PAW double counting = 5893.57773125 -5832.12723236
entropy T*S EENTRO = 0.01438357
eigenvalues EBANDS = -566.83574093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36370503 eV
energy without entropy = -91.37808861 energy(sigma->0) = -91.36849956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1540765E-04 (-0.2329503E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0617374 magnetization
Broyden mixing:
rms(total) = 0.20005E-03 rms(broyden)= 0.20002E-03
rms(prec ) = 0.25230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0358
7.9271 4.7308 2.7246 2.7246 2.0883 1.8885 1.0600 1.0600 1.1362 1.1362
1.1174 1.1174 1.0092 1.0092 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.71121096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77733759
PAW double counting = 5893.61303678 -5832.16254688
entropy T*S EENTRO = 0.01438336
eigenvalues EBANDS = -566.83735620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36372044 eV
energy without entropy = -91.37810380 energy(sigma->0) = -91.36851490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3927789E-05 (-0.5675569E-07)
number of electron 49.9999950 magnetization
augmentation part 2.0617374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.30748467
-Hartree energ DENC = -3033.71088362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77730790
PAW double counting = 5893.60774548 -5832.15723120
entropy T*S EENTRO = 0.01438403
eigenvalues EBANDS = -566.83768283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36372437 eV
energy without entropy = -91.37810840 energy(sigma->0) = -91.36851905
--------------------------------------------------------------------------------------------------------
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 -79.7031 2 -79.7146 3 -79.7302 4 -79.7544 5 -93.1451
6 -93.1478 7 -93.1710 8 -93.1472 9 -39.6818 10 -39.6547
11 -39.6931 12 -39.6427 13 -39.7001 14 -39.6993 15 -40.3894
16 -39.6786 17 -39.6643 18 -40.3926
E-fermi : -5.7162 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3225 2.00000
2 -23.8012 2.00000
3 -23.7972 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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.049 -0.086 12.795
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0.024 -0.030 -0.017 12.668 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.065 -0.009 0.055 0.026 -0.003
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0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.003 -0.002 0.051 -0.087 0.415 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 119.78917 1227.15823 -280.64201 -36.26676 -38.22860 -735.78128
Hartree 819.02338 1676.52395 538.16204 -32.47390 -24.23896 -474.79646
E(xc) -204.53589 -203.94393 -204.77800 0.05323 -0.09360 -0.66943
Local -1517.77681 -3461.38708 -846.68389 70.90347 58.88022 1184.74783
n-local 14.88253 14.13690 15.31951 -0.41649 0.34775 0.99791
augment 7.63255 6.96668 7.94654 0.00403 0.04764 0.80191
Kinetic 750.36209 730.08020 760.01955 -1.91224 3.26766 24.56622
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0899315 -2.9320017 -3.1232054 -0.1086596 -0.0178903 -0.1332949
in kB -4.9506183 -4.6975867 -5.0039288 -0.1740920 -0.0286635 -0.2135620
external PRESSURE = -4.8840446 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.183E+03 0.580E+02 0.357E+02 -.198E+03 -.658E+02 -.899E+00 0.159E+02 0.777E+01 0.539E-04 0.141E-03 0.189E-03
-.127E+03 -.445E+02 0.162E+03 0.132E+03 0.462E+02 -.180E+03 -.425E+01 -.174E+01 0.182E+02 0.110E-03 0.182E-03 -.353E-03
0.824E+02 0.578E+02 -.188E+03 -.800E+02 -.636E+02 0.207E+03 -.241E+01 0.579E+01 -.192E+02 -.510E-04 -.395E-05 0.462E-03
0.879E+02 -.157E+03 0.156E+02 -.999E+02 0.167E+03 -.235E+02 0.120E+02 -.960E+01 0.796E+01 -.262E-04 0.242E-03 0.386E-04
0.113E+03 0.139E+03 -.180E+02 -.116E+03 -.141E+03 0.178E+02 0.259E+01 0.242E+01 0.161E+00 -.507E-03 0.192E-03 0.563E-03
-.166E+03 0.805E+02 0.404E+02 0.169E+03 -.817E+02 -.404E+02 -.336E+01 0.121E+01 -.298E-01 0.395E-03 0.566E-03 -.258E-03
0.106E+03 -.911E+02 -.131E+03 -.108E+03 0.929E+02 0.134E+03 0.169E+01 -.175E+01 -.215E+01 0.148E-03 -.124E-03 -.378E-04
-.762E+02 -.154E+03 0.589E+02 0.777E+02 0.157E+03 -.596E+02 -.155E+01 -.304E+01 0.695E+00 -.105E-03 -.195E-03 0.496E-05
0.913E+01 0.410E+02 -.309E+02 -.910E+01 -.435E+02 0.328E+02 -.294E-01 0.257E+01 -.194E+01 -.454E-04 -.405E-04 0.520E-04
0.452E+02 0.153E+02 0.269E+02 -.476E+02 -.154E+02 -.289E+02 0.243E+01 0.818E-01 0.202E+01 -.506E-04 -.194E-05 0.273E-04
-.291E+02 0.258E+02 0.397E+02 0.302E+02 -.273E+02 -.423E+02 -.115E+01 0.148E+01 0.263E+01 0.399E-04 0.202E-05 -.610E-04
-.453E+02 0.876E+01 -.282E+02 0.474E+02 -.873E+01 0.306E+02 -.210E+01 -.392E-01 -.234E+01 0.455E-04 0.333E-04 0.274E-04
0.507E+02 -.167E+02 -.878E+01 -.538E+02 0.174E+02 0.849E+01 0.311E+01 -.652E+00 0.296E+00 0.103E-05 -.416E-05 0.410E-04
-.627E+01 -.237E+02 -.486E+02 0.748E+01 0.249E+02 0.513E+02 -.123E+01 -.119E+01 -.269E+01 0.687E-05 0.169E-04 0.275E-04
0.285E+00 -.130E+02 0.198E+02 0.192E+01 0.165E+02 -.223E+02 -.228E+01 -.359E+01 0.257E+01 0.158E-04 -.397E-04 0.338E-04
0.315E+01 -.321E+02 0.429E+02 -.395E+01 0.338E+02 -.455E+02 0.820E+00 -.167E+01 0.265E+01 0.131E-04 0.152E-04 -.160E-04
-.389E+02 -.330E+02 -.184E+02 0.411E+02 0.344E+02 0.202E+02 -.218E+01 -.147E+01 -.173E+01 -.343E-04 0.282E-06 -.171E-06
0.216E+02 0.699E+01 -.382E+01 -.239E+02 -.105E+02 0.629E+01 0.229E+01 0.362E+01 -.255E+01 0.530E-04 0.129E-04 0.150E-04
-----------------------------------------------------------------------------------------------
-.352E+01 -.833E+01 -.123E+02 -.103E-12 -.249E-13 -.719E-13 0.350E+01 0.831E+01 0.123E+02 0.619E-04 0.994E-03 0.754E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72145 2.15277 4.93857 0.020745 0.021120 0.003875
5.69847 4.51677 4.03255 -0.015039 -0.038694 0.021806
3.22667 3.49350 6.76429 0.008388 0.014896 -0.014760
3.75488 5.78950 5.43163 -0.006999 -0.006162 -0.016703
3.33314 2.14979 5.81729 0.003254 0.005165 0.004173
6.06176 2.96806 4.44997 -0.010205 -0.012589 0.010766
3.00092 5.12337 6.72912 -0.013212 -0.004743 0.026379
5.11420 5.97098 4.52613 0.007774 0.019809 -0.006324
3.34571 0.96764 6.71379 0.005271 0.007799 0.018596
2.18689 2.11609 4.86649 -0.005120 -0.001566 0.004542
6.59170 2.28702 3.24295 -0.000997 -0.000967 -0.000715
7.05486 2.98871 5.56302 -0.011809 -0.010042 -0.011179
1.55133 5.42651 6.59333 0.000434 -0.004680 0.008927
3.57465 5.67890 7.98502 -0.009033 -0.017839 -0.010847
3.16974 9.12072 4.30536 -0.076523 -0.108146 0.069499
4.74333 6.73645 3.31196 0.020734 0.016692 -0.010004
6.14824 6.66546 5.34489 0.011009 -0.003745 -0.013931
2.82293 8.57293 4.69420 0.071330 0.123693 -0.084101
-----------------------------------------------------------------------------------
total drift: -0.022689 -0.020854 0.022150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3637243694 eV
energy without entropy= -91.3781083982 energy(sigma->0) = -91.36851905
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.974 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.217
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.306 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.413
User time (sec): 157.537
System time (sec): 0.876
Elapsed time (sec): 158.576
Maximum memory used (kb): 891060.
Average memory used (kb): N/A
Minor page faults: 173141
Major page faults: 0
Voluntary context switches: 3325