./iterations/neb0_image09_iter217_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 06:37:23
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 0.569 0.452 0.403- 8 1.64 6 1.64
3 0.323 0.349 0.677- 7 1.64 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.65
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 1.64
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65
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 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.317 0.910 0.429- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.535- 8 1.49
18 0.284 0.857 0.470- 15 0.75
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)
0.472088960 0.215475960 0.493867240
0.569362170 0.451768320 0.402727610
0.322903860 0.349420930 0.676659120
0.375215350 0.578722390 0.543173280
0.333356410 0.215059150 0.581818000
0.605977940 0.297114880 0.444844530
0.299860210 0.512254540 0.672931670
0.511316580 0.597239340 0.452558650
0.334881990 0.096866130 0.671483930
0.218508180 0.211875900 0.486975850
0.659243380 0.228829120 0.324344130
0.705210310 0.299975610 0.556155970
0.154786950 0.542225240 0.659309510
0.356988210 0.568167630 0.798491280
0.317462930 0.910039440 0.429329300
0.474253460 0.674030820 0.331316670
0.614836370 0.666468730 0.534571560
0.283832850 0.856983830 0.470499350
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)
0.47208896 0.21547596 0.49386724
0.56936217 0.45176832 0.40272761
0.32290386 0.34942093 0.67665912
0.37521535 0.57872239 0.54317328
0.33335641 0.21505915 0.58181800
0.60597794 0.29711488 0.44484453
0.29986021 0.51225454 0.67293167
0.51131658 0.59723934 0.45255865
0.33488199 0.09686613 0.67148393
0.21850818 0.21187590 0.48697585
0.65924338 0.22882912 0.32434413
0.70521031 0.29997561 0.55615597
0.15478695 0.54222524 0.65930951
0.35698821 0.56816763 0.79849128
0.31746293 0.91003944 0.42932930
0.47425346 0.67403082 0.33131667
0.61483637 0.66646873 0.53457156
0.28383285 0.85698383 0.47049935
position of ions in cartesian coordinates (Angst):
4.72088960 2.15475960 4.93867240
5.69362170 4.51768320 4.02727610
3.22903860 3.49420930 6.76659120
3.75215350 5.78722390 5.43173280
3.33356410 2.15059150 5.81818000
6.05977940 2.97114880 4.44844530
2.99860210 5.12254540 6.72931670
5.11316580 5.97239340 4.52558650
3.34881990 0.96866130 6.71483930
2.18508180 2.11875900 4.86975850
6.59243380 2.28829120 3.24344130
7.05210310 2.99975610 5.56155970
1.54786950 5.42225240 6.59309510
3.56988210 5.68167630 7.98491280
3.17462930 9.10039440 4.29329300
4.74253460 6.74030820 3.31316670
6.14836370 6.66468730 5.34571560
2.83832850 8.56983830 4.70499350
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4062 (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) : 0.3740510E+03 (-0.1428086E+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 = 1067.02582355
-Hartree energ DENC = -2858.55985055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04695324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01998114
eigenvalues EBANDS = -267.20676496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.05096041 eV
energy without entropy = 374.03097927 energy(sigma->0) = 374.04430003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707734E+03 (-0.3581278E+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 = 1067.02582355
-Hartree energ DENC = -2858.55985055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04695324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147760
eigenvalues EBANDS = -637.96168519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27753664 eV
energy without entropy = 3.27605904 energy(sigma->0) = 3.27704411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000088E+03 (-0.9967896E+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 = 1067.02582355
-Hartree energ DENC = -2858.55985055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04695324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01446241
eigenvalues EBANDS = -737.98349276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73128611 eV
energy without entropy = -96.74574853 energy(sigma->0) = -96.73610692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533172E+01 (-0.4522592E+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 = 1067.02582355
-Hartree energ DENC = -2858.55985055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04695324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01802381
eigenvalues EBANDS = -742.52022652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26445848 eV
energy without entropy = -101.28248229 energy(sigma->0) = -101.27046641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8882152E-01 (-0.8878088E-01)
number of electron 49.9999950 magnetization
augmentation part 2.7012195 magnetization
Broyden mixing:
rms(total) = 0.22695E+01 rms(broyden)= 0.22686E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -2858.55985055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04695324
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766847
eigenvalues EBANDS = -742.60869270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35328000 eV
energy without entropy = -101.37094847 energy(sigma->0) = -101.35916949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8673810E+01 (-0.3099188E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1318674 magnetization
Broyden mixing:
rms(total) = 0.11902E+01 rms(broyden)= 0.11899E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -2960.58666795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89052429
PAW double counting = 3155.34057573 -3093.73342261
entropy T*S EENTRO = 0.01773157
eigenvalues EBANDS = -637.26918541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67946963 eV
energy without entropy = -92.69720120 energy(sigma->0) = -92.68538016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8685336E+00 (-0.1720301E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0463637 magnetization
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47935E+00
rms(prec ) = 0.58309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1129 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -2986.89038986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07017439
PAW double counting = 4868.75781765 -4807.27450170
entropy T*S EENTRO = 0.01554166
eigenvalues EBANDS = -612.15055294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81093607 eV
energy without entropy = -91.82647772 energy(sigma->0) = -91.81611662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3757139E+00 (-0.5438879E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0650618 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1947 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3002.51436826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37700541
PAW double counting = 5638.67528129 -5577.20448841
entropy T*S EENTRO = 0.01419338
eigenvalues EBANDS = -597.44382029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43522215 eV
energy without entropy = -91.44941552 energy(sigma->0) = -91.43995327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8106368E-01 (-0.1313845E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0672824 magnetization
Broyden mixing:
rms(total) = 0.42278E-01 rms(broyden)= 0.42257E-01
rms(prec ) = 0.84982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5767
2.4328 1.0964 1.0964 1.6814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3018.22246111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38070852
PAW double counting = 5939.49081604 -5878.07296613
entropy T*S EENTRO = 0.01416357
eigenvalues EBANDS = -582.60539410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35415847 eV
energy without entropy = -91.36832204 energy(sigma->0) = -91.35887966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8195259E-02 (-0.4427829E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0566960 magnetization
Broyden mixing:
rms(total) = 0.29970E-01 rms(broyden)= 0.29958E-01
rms(prec ) = 0.52805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6404
2.4709 2.4709 0.9462 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3028.02239574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76583202
PAW double counting = 5951.54350884 -5890.14082188
entropy T*S EENTRO = 0.01452172
eigenvalues EBANDS = -573.16758292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34596321 eV
energy without entropy = -91.36048493 energy(sigma->0) = -91.35080378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4369143E-02 (-0.1181303E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0635174 magnetization
Broyden mixing:
rms(total) = 0.13166E-01 rms(broyden)= 0.13158E-01
rms(prec ) = 0.29160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
2.7984 1.9320 1.9320 0.9504 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3029.25166898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67879895
PAW double counting = 5874.68582878 -5813.23772853
entropy T*S EENTRO = 0.01446250
eigenvalues EBANDS = -571.90099982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35033235 eV
energy without entropy = -91.36479485 energy(sigma->0) = -91.35515318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3233410E-02 (-0.2872118E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0642301 magnetization
Broyden mixing:
rms(total) = 0.11011E-01 rms(broyden)= 0.11010E-01
rms(prec ) = 0.19166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7670
3.5436 2.5446 2.0061 0.9900 0.9900 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3032.24009829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77459442
PAW double counting = 5889.17147639 -5827.71925307
entropy T*S EENTRO = 0.01442010
eigenvalues EBANDS = -569.01568005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35356576 eV
energy without entropy = -91.36798587 energy(sigma->0) = -91.35837246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.3515763E-02 (-0.1327765E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0620305 magnetization
Broyden mixing:
rms(total) = 0.43016E-02 rms(broyden)= 0.42990E-02
rms(prec ) = 0.88382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8328
4.2653 2.5340 2.1511 1.3638 0.9463 1.0651 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3033.80524204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78857054
PAW double counting = 5889.18381542 -5827.73241321
entropy T*S EENTRO = 0.01446638
eigenvalues EBANDS = -567.46725335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35708152 eV
energy without entropy = -91.37154790 energy(sigma->0) = -91.36190365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3235135E-02 (-0.6566098E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0613787 magnetization
Broyden mixing:
rms(total) = 0.35732E-02 rms(broyden)= 0.35706E-02
rms(prec ) = 0.57921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8912
5.3657 2.6517 2.2840 1.4645 0.9244 1.1011 1.1011 1.0641 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.44384038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79597505
PAW double counting = 5895.60469378 -5834.15473029
entropy T*S EENTRO = 0.01450513
eigenvalues EBANDS = -566.83789469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36031666 eV
energy without entropy = -91.37482179 energy(sigma->0) = -91.36515170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1342236E-02 (-0.1327254E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0610228 magnetization
Broyden mixing:
rms(total) = 0.33291E-02 rms(broyden)= 0.33287E-02
rms(prec ) = 0.47640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
6.1832 2.8183 2.3423 1.9316 1.1929 1.1929 0.9556 0.9556 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.62414260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79958523
PAW double counting = 5896.90244579 -5835.45370037
entropy T*S EENTRO = 0.01448547
eigenvalues EBANDS = -566.66130716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36165889 eV
energy without entropy = -91.37614436 energy(sigma->0) = -91.36648738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1440578E-02 (-0.3311883E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0621685 magnetization
Broyden mixing:
rms(total) = 0.17599E-02 rms(broyden)= 0.17573E-02
rms(prec ) = 0.25370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0269
6.9043 3.2510 2.5561 2.0059 1.1586 1.1586 1.2290 0.9488 0.9488 1.0674
1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.49628808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78609374
PAW double counting = 5890.46119634 -5829.00977826
entropy T*S EENTRO = 0.01445909
eigenvalues EBANDS = -566.77975704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309947 eV
energy without entropy = -91.37755856 energy(sigma->0) = -91.36791917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3929551E-03 (-0.6429832E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0622084 magnetization
Broyden mixing:
rms(total) = 0.12327E-02 rms(broyden)= 0.12322E-02
rms(prec ) = 0.16091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
7.0692 3.4548 2.5943 2.2114 1.6444 1.0834 1.0834 1.1249 1.1249 0.9379
0.9379 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.50838811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78628807
PAW double counting = 5891.44797440 -5829.99709795
entropy T*S EENTRO = 0.01447701
eigenvalues EBANDS = -566.76772059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36349243 eV
energy without entropy = -91.37796944 energy(sigma->0) = -91.36831810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2313464E-03 (-0.3794070E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0620755 magnetization
Broyden mixing:
rms(total) = 0.92979E-03 rms(broyden)= 0.92941E-03
rms(prec ) = 0.11536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0475
7.3443 4.1817 2.6424 2.4552 1.8073 0.9613 0.9613 1.1577 1.1577 1.0725
1.0725 0.9144 0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.48055496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78516743
PAW double counting = 5891.06039658 -5829.60953708
entropy T*S EENTRO = 0.01447955
eigenvalues EBANDS = -566.79465003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36372377 eV
energy without entropy = -91.37820332 energy(sigma->0) = -91.36855029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7440745E-04 (-0.8897924E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0619074 magnetization
Broyden mixing:
rms(total) = 0.42591E-03 rms(broyden)= 0.42575E-03
rms(prec ) = 0.56216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0396
7.5833 4.3749 2.7237 2.4239 1.8945 1.0370 1.0370 1.1813 1.1813 1.1251
1.1251 0.9633 0.9633 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.48596141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78579698
PAW double counting = 5891.83520153 -5830.38463823
entropy T*S EENTRO = 0.01447804
eigenvalues EBANDS = -566.78964984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36379818 eV
energy without entropy = -91.37827622 energy(sigma->0) = -91.36862420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3202794E-04 (-0.7602175E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0618642 magnetization
Broyden mixing:
rms(total) = 0.18218E-03 rms(broyden)= 0.18164E-03
rms(prec ) = 0.25665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0383
7.7958 4.6007 2.6546 2.6546 1.8300 1.7330 1.0203 1.0203 1.1520 1.1520
1.1147 1.1147 0.9285 0.9285 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.48938270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78620545
PAW double counting = 5892.01917214 -5830.56862703
entropy T*S EENTRO = 0.01447344
eigenvalues EBANDS = -566.78664625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36383021 eV
energy without entropy = -91.37830365 energy(sigma->0) = -91.36865469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1574131E-04 (-0.2793051E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0618619 magnetization
Broyden mixing:
rms(total) = 0.24011E-03 rms(broyden)= 0.24008E-03
rms(prec ) = 0.30120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0337
7.9180 4.7478 2.7459 2.7459 2.1044 1.8469 1.0535 1.0535 1.1752 1.1752
1.0643 1.0643 0.9241 0.9241 0.9980 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.48676456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78606095
PAW double counting = 5892.08457747 -5830.63404861
entropy T*S EENTRO = 0.01447373
eigenvalues EBANDS = -566.78911967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36384595 eV
energy without entropy = -91.37831968 energy(sigma->0) = -91.36867053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4200375E-05 (-0.6580924E-07)
number of electron 49.9999958 magnetization
augmentation part 2.0618619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.02582355
-Hartree energ DENC = -3034.48615853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78602354
PAW double counting = 5892.09473294 -5830.64416914
entropy T*S EENTRO = 0.01447440
eigenvalues EBANDS = -566.78972811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36385015 eV
energy without entropy = -91.37832455 energy(sigma->0) = -91.36867495
--------------------------------------------------------------------------------------------------------
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 -79.7044 2 -79.7134 3 -79.7247 4 -79.7470 5 -93.1458
6 -93.1457 7 -93.1621 8 -93.1552 9 -39.6833 10 -39.6586
11 -39.6933 12 -39.6417 13 -39.6921 14 -39.6910 15 -40.4216
16 -39.6856 17 -39.6740 18 -40.4241
E-fermi : -5.7185 XC(G=0): -2.6021 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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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
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.255 0.064 -0.017 12.669 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.050 -0.086 12.795
0.049 -0.062 12.661 -0.017 0.050 -15.559 0.023 -0.067
0.024 -0.030 -0.017 12.669 -0.086 0.023 -15.570 0.116
-0.003 0.004 0.050 -0.086 12.795 -0.067 0.116 -15.739
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.135 0.065 -0.009 0.055 0.026 -0.004
0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
0.065 0.061 -0.029 2.296 -0.124 -0.018 0.289 -0.088
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0.026 0.012 -0.018 0.289 -0.088 -0.005 0.042 -0.025
-0.004 -0.002 0.051 -0.088 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 117.13145 1226.30375 -276.41148 -37.15322 -39.85662 -736.26971
Hartree 817.19783 1676.11240 541.17310 -33.15618 -25.11649 -475.18954
E(xc) -204.54683 -203.96199 -204.77715 0.04931 -0.09691 -0.67165
Local -1513.41388 -3460.31722 -853.55650 72.40278 61.17168 1185.57348
n-local 14.84992 14.15397 15.23565 -0.39583 0.36649 1.01929
augment 7.63527 6.96823 7.94343 0.00229 0.04940 0.80098
Kinetic 750.47608 730.38808 759.75356 -1.84074 3.37241 24.61306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1371040 -2.8197212 -3.1063432 -0.0915806 -0.1100295 -0.1241028
in kB -5.0261970 -4.5176934 -4.9769126 -0.1467284 -0.1762868 -0.1988347
external PRESSURE = -4.8402677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.349E+02 0.183E+03 0.580E+02 0.358E+02 -.199E+03 -.658E+02 -.921E+00 0.159E+02 0.775E+01 0.428E-04 0.224E-03 0.221E-03
-.127E+03 -.446E+02 0.163E+03 0.131E+03 0.463E+02 -.181E+03 -.409E+01 -.171E+01 0.184E+02 0.132E-03 0.191E-03 -.435E-03
0.818E+02 0.581E+02 -.189E+03 -.792E+02 -.639E+02 0.208E+03 -.256E+01 0.581E+01 -.192E+02 -.540E-04 -.848E-05 0.513E-03
0.878E+02 -.157E+03 0.158E+02 -.997E+02 0.167E+03 -.239E+02 0.120E+02 -.949E+01 0.803E+01 -.623E-04 0.273E-03 -.952E-05
0.114E+03 0.139E+03 -.180E+02 -.116E+03 -.141E+03 0.179E+02 0.257E+01 0.242E+01 0.158E+00 -.638E-03 0.285E-03 0.710E-03
-.166E+03 0.805E+02 0.404E+02 0.169E+03 -.817E+02 -.404E+02 -.337E+01 0.115E+01 -.506E-01 0.486E-03 0.770E-03 -.340E-03
0.107E+03 -.913E+02 -.131E+03 -.108E+03 0.930E+02 0.134E+03 0.165E+01 -.170E+01 -.212E+01 0.190E-03 -.202E-03 -.871E-04
-.762E+02 -.155E+03 0.583E+02 0.777E+02 0.158E+03 -.591E+02 -.161E+01 -.305E+01 0.771E+00 -.122E-03 -.321E-03 -.338E-05
0.906E+01 0.410E+02 -.309E+02 -.903E+01 -.436E+02 0.328E+02 -.363E-01 0.257E+01 -.194E+01 -.531E-04 -.431E-04 0.671E-04
0.453E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.768E-01 0.202E+01 -.661E-04 0.362E-05 0.288E-04
-.291E+02 0.259E+02 0.396E+02 0.303E+02 -.273E+02 -.423E+02 -.115E+01 0.148E+01 0.262E+01 0.488E-04 0.984E-05 -.718E-04
-.454E+02 0.858E+01 -.283E+02 0.475E+02 -.854E+01 0.306E+02 -.210E+01 -.579E-01 -.234E+01 0.569E-04 0.430E-04 0.305E-04
0.507E+02 -.166E+02 -.876E+01 -.538E+02 0.173E+02 0.847E+01 0.311E+01 -.644E+00 0.296E+00 -.332E-05 -.768E-05 0.395E-04
-.618E+01 -.238E+02 -.486E+02 0.738E+01 0.250E+02 0.513E+02 -.122E+01 -.119E+01 -.269E+01 0.954E-05 0.130E-04 0.312E-04
0.435E+00 -.131E+02 0.205E+02 0.182E+01 0.167E+02 -.233E+02 -.226E+01 -.355E+01 0.278E+01 0.136E-04 -.412E-04 0.340E-04
0.312E+01 -.322E+02 0.428E+02 -.392E+01 0.338E+02 -.454E+02 0.820E+00 -.167E+01 0.265E+01 0.117E-04 0.115E-04 -.226E-04
-.390E+02 -.329E+02 -.185E+02 0.411E+02 0.344E+02 0.202E+02 -.218E+01 -.147E+01 -.173E+01 -.278E-04 -.102E-05 0.317E-05
0.214E+02 0.654E+01 -.464E+01 -.237E+02 -.101E+02 0.740E+01 0.227E+01 0.358E+01 -.276E+01 0.492E-04 0.886E-05 0.159E-04
-----------------------------------------------------------------------------------------------
-.333E+01 -.844E+01 -.126E+02 -.107E-13 0.142E-13 0.355E-14 0.330E+01 0.842E+01 0.126E+02 0.135E-04 0.121E-02 0.725E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72089 2.15476 4.93867 0.026667 0.014388 -0.005087
5.69362 4.51768 4.02728 -0.019073 -0.006395 0.019977
3.22904 3.49421 6.76659 0.006888 -0.022993 -0.018676
3.75215 5.78722 5.43173 0.052127 0.023408 -0.064523
3.33356 2.15059 5.81818 0.001750 0.022464 0.021053
6.05978 2.97115 4.44845 -0.008683 -0.013631 0.009198
2.99860 5.12255 6.72932 -0.025709 0.013305 0.038526
5.11317 5.97239 4.52559 -0.038742 -0.011721 0.023139
3.34882 0.96866 6.71484 0.001423 0.004447 0.016300
2.18508 2.11876 4.86976 -0.000716 -0.005367 0.005500
6.59243 2.28829 3.24344 -0.003374 -0.001723 0.002852
7.05210 2.99976 5.56156 -0.007610 -0.018528 -0.005290
1.54787 5.42225 6.59310 0.007315 -0.006085 0.007163
3.56988 5.68168 7.98491 -0.009334 -0.018857 -0.011312
3.17463 9.10039 4.29329 -0.000742 0.014212 -0.013928
4.74253 6.74031 3.31317 0.019518 0.020083 -0.009112
6.14836 6.66469 5.34572 0.003082 -0.011480 -0.016767
2.83833 8.56984 4.70499 -0.004785 0.004472 0.000986
-----------------------------------------------------------------------------------
total drift: -0.028141 -0.017157 0.017801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3638501515 eV
energy without entropy= -91.3783245467 energy(sigma->0) = -91.36867495
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.673 0.955 0.305 1.932
6 0.671 0.955 0.306 1.933
7 0.673 0.957 0.307 1.936
8 0.672 0.955 0.305 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
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): 158.884
User time (sec): 158.028
System time (sec): 0.856
Elapsed time (sec): 159.287
Maximum memory used (kb): 892660.
Average memory used (kb): N/A
Minor page faults: 139538
Major page faults: 0
Voluntary context switches: 4786