./iterations/neb0_image06_iter232_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 07:19:33
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 0.475 0.231 0.490- 5 1.64 6 1.64
2 0.579 0.481 0.487- 6 1.63 8 1.64
3 0.289 0.350 0.651- 5 1.64 7 1.65
4 0.330 0.577 0.501- 7 1.67 8 1.73
5 0.330 0.217 0.565- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.608 0.322 0.462- 12 1.47 11 1.48 2 1.63 1 1.64
7 0.284 0.515 0.649- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.490 0.614 0.449- 16 1.49 17 1.52 2 1.64 4 1.73
9 0.334 0.106 0.663- 5 1.48
10 0.227 0.189 0.462- 5 1.48
11 0.648 0.308 0.320- 6 1.48
12 0.713 0.289 0.561- 6 1.47
13 0.146 0.547 0.698- 7 1.50
14 0.385 0.574 0.741- 7 1.49
15 0.388 0.812 0.527-
16 0.471 0.644 0.304- 8 1.49
17 0.591 0.719 0.493- 8 1.52
18 0.321 0.778 0.506-
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)
0.474629940 0.231093880 0.490146510
0.578508220 0.481045400 0.486949220
0.288522750 0.350189210 0.650952530
0.329821820 0.577012290 0.501266150
0.329616690 0.216644450 0.565499670
0.608444260 0.322375920 0.462468310
0.284018770 0.514864460 0.649341730
0.490373570 0.613540400 0.448731430
0.333876360 0.105829210 0.662981140
0.227062230 0.189481410 0.461903890
0.648385290 0.307896820 0.320471420
0.713206940 0.289239820 0.560715910
0.146159570 0.546718950 0.698255170
0.385488680 0.574420740 0.740649720
0.388457600 0.811794350 0.527363630
0.471356830 0.643683460 0.304257000
0.590997530 0.718813520 0.493299700
0.321158880 0.777873670 0.505805040
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)
0.47462994 0.23109388 0.49014651
0.57850822 0.48104540 0.48694922
0.28852275 0.35018921 0.65095253
0.32982182 0.57701229 0.50126615
0.32961669 0.21664445 0.56549967
0.60844426 0.32237592 0.46246831
0.28401877 0.51486446 0.64934173
0.49037357 0.61354040 0.44873143
0.33387636 0.10582921 0.66298114
0.22706223 0.18948141 0.46190389
0.64838529 0.30789682 0.32047142
0.71320694 0.28923982 0.56071591
0.14615957 0.54671895 0.69825517
0.38548868 0.57442074 0.74064972
0.38845760 0.81179435 0.52736363
0.47135683 0.64368346 0.30425700
0.59099753 0.71881352 0.49329970
0.32115888 0.77787367 0.50580504
position of ions in cartesian coordinates (Angst):
4.74629940 2.31093880 4.90146510
5.78508220 4.81045400 4.86949220
2.88522750 3.50189210 6.50952530
3.29821820 5.77012290 5.01266150
3.29616690 2.16644450 5.65499670
6.08444260 3.22375920 4.62468310
2.84018770 5.14864460 6.49341730
4.90373570 6.13540400 4.48731430
3.33876360 1.05829210 6.62981140
2.27062230 1.89481410 4.61903890
6.48385290 3.07896820 3.20471420
7.13206940 2.89239820 5.60715910
1.46159570 5.46718950 6.98255170
3.85488680 5.74420740 7.40649720
3.88457600 8.11794350 5.27363630
4.71356830 6.43683460 3.04257000
5.90997530 7.18813520 4.93299700
3.21158880 7.77873670 5.05805040
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3727073E+03 (-0.1431385E+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 = 1141.90920178
-Hartree energ DENC = -2935.07649387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37792393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01382459
eigenvalues EBANDS = -267.21431770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.70730753 eV
energy without entropy = 372.72113212 energy(sigma->0) = 372.71191573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3684942E+03 (-0.3561302E+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 = 1141.90920178
-Hartree energ DENC = -2935.07649387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37792393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00347614
eigenvalues EBANDS = -635.72581480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21311117 eV
energy without entropy = 4.20963503 energy(sigma->0) = 4.21195245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9956902E+02 (-0.9919790E+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 = 1141.90920178
-Hartree energ DENC = -2935.07649387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37792393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02077012
eigenvalues EBANDS = -735.31212801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35590806 eV
energy without entropy = -95.37667818 energy(sigma->0) = -95.36283143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4740869E+01 (-0.4725020E+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 = 1141.90920178
-Hartree energ DENC = -2935.07649387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37792393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02811376
eigenvalues EBANDS = -740.06034037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09677678 eV
energy without entropy = -100.12489054 energy(sigma->0) = -100.10614804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9938027E-01 (-0.9932706E-01)
number of electron 50.0000209 magnetization
augmentation part 2.6803773 magnetization
Broyden mixing:
rms(total) = 0.22404E+01 rms(broyden)= 0.22395E+01
rms(prec ) = 0.27422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -2935.07649387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37792393
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02781884
eigenvalues EBANDS = -740.15942572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19615705 eV
energy without entropy = -100.22397589 energy(sigma->0) = -100.20543000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8497448E+01 (-0.3009905E+01)
number of electron 50.0000176 magnetization
augmentation part 2.1116443 magnetization
Broyden mixing:
rms(total) = 0.11729E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3035.64245603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06447290
PAW double counting = 3119.62645083 -3057.96807007
entropy T*S EENTRO = 0.01672554
eigenvalues EBANDS = -636.34018547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69870931 eV
energy without entropy = -91.71543485 energy(sigma->0) = -91.70428449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8169705E+00 (-0.1730540E+00)
number of electron 50.0000173 magnetization
augmentation part 2.0227555 magnetization
Broyden mixing:
rms(total) = 0.48024E+00 rms(broyden)= 0.48017E+00
rms(prec ) = 0.58516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
1.1220 1.4157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3061.61906664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14260061
PAW double counting = 4778.31004876 -4716.75931982
entropy T*S EENTRO = 0.01470241
eigenvalues EBANDS = -611.51505709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88173879 eV
energy without entropy = -90.89644120 energy(sigma->0) = -90.88663959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3732544E+00 (-0.5692090E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0462610 magnetization
Broyden mixing:
rms(total) = 0.16539E+00 rms(broyden)= 0.16537E+00
rms(prec ) = 0.22611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1782 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3076.84116066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37103695
PAW double counting = 5502.83315397 -5441.27416391
entropy T*S EENTRO = 0.01367940
eigenvalues EBANDS = -597.15538309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50848437 eV
energy without entropy = -90.52216376 energy(sigma->0) = -90.51304416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8675002E-01 (-0.1279883E-01)
number of electron 50.0000174 magnetization
augmentation part 2.0465447 magnetization
Broyden mixing:
rms(total) = 0.42984E-01 rms(broyden)= 0.42962E-01
rms(prec ) = 0.86878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5225
2.3888 1.0869 1.0869 1.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3093.08391705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37369128
PAW double counting = 5793.74422858 -5732.24108918
entropy T*S EENTRO = 0.01354467
eigenvalues EBANDS = -581.77254563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42173435 eV
energy without entropy = -90.43527902 energy(sigma->0) = -90.42624924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1011110E-01 (-0.3554318E-02)
number of electron 50.0000173 magnetization
augmentation part 2.0379526 magnetization
Broyden mixing:
rms(total) = 0.28662E-01 rms(broyden)= 0.28653E-01
rms(prec ) = 0.54498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
2.4893 2.4893 0.9568 1.1465 1.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3101.91098666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72401154
PAW double counting = 5815.59739460 -5754.10531494
entropy T*S EENTRO = 0.01366144
eigenvalues EBANDS = -573.27474220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41162325 eV
energy without entropy = -90.42528469 energy(sigma->0) = -90.41617706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4060122E-02 (-0.9705938E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0440964 magnetization
Broyden mixing:
rms(total) = 0.15187E-01 rms(broyden)= 0.15179E-01
rms(prec ) = 0.31195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
2.6957 1.9888 1.4793 0.9877 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3104.60675632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69031257
PAW double counting = 5735.37465810 -5673.84145458
entropy T*S EENTRO = 0.01373681
eigenvalues EBANDS = -570.59053292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41568337 eV
energy without entropy = -90.42942018 energy(sigma->0) = -90.42026231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2355711E-02 (-0.2966109E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0413655 magnetization
Broyden mixing:
rms(total) = 0.83048E-02 rms(broyden)= 0.83017E-02
rms(prec ) = 0.20051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
3.2726 2.4554 1.9435 1.1131 1.1131 0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3107.31759025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79710466
PAW double counting = 5762.45305805 -5700.92409895
entropy T*S EENTRO = 0.01372962
eigenvalues EBANDS = -567.98459519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41803908 eV
energy without entropy = -90.43176870 energy(sigma->0) = -90.42261562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.3799596E-02 (-0.1650500E-03)
number of electron 50.0000174 magnetization
augmentation part 2.0427432 magnetization
Broyden mixing:
rms(total) = 0.70105E-02 rms(broyden)= 0.70089E-02
rms(prec ) = 0.12117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
3.5624 2.3954 2.3954 0.9383 1.1198 1.1198 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3108.88568010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78747928
PAW double counting = 5744.41721503 -5682.87523361
entropy T*S EENTRO = 0.01374472
eigenvalues EBANDS = -566.42371697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42183868 eV
energy without entropy = -90.43558340 energy(sigma->0) = -90.42642025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3328382E-02 (-0.9776250E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0417043 magnetization
Broyden mixing:
rms(total) = 0.35965E-02 rms(broyden)= 0.35926E-02
rms(prec ) = 0.66753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8561
5.2108 2.6693 2.2221 1.3605 0.9166 1.1002 1.1002 1.0623 1.0623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3109.82371077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80723995
PAW double counting = 5753.99982519 -5692.46210075
entropy T*S EENTRO = 0.01374041
eigenvalues EBANDS = -565.50451406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42516706 eV
energy without entropy = -90.43890747 energy(sigma->0) = -90.42974720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1877155E-02 (-0.2825493E-04)
number of electron 50.0000173 magnetization
augmentation part 2.0411837 magnetization
Broyden mixing:
rms(total) = 0.35368E-02 rms(broyden)= 0.35360E-02
rms(prec ) = 0.52354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9174
5.9970 2.7387 2.2880 1.8863 1.1062 1.1062 0.9461 0.9461 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.09909077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80755882
PAW double counting = 5756.14808626 -5694.61116104
entropy T*S EENTRO = 0.01374058
eigenvalues EBANDS = -565.23053104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42704422 eV
energy without entropy = -90.44078480 energy(sigma->0) = -90.43162441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1600971E-02 (-0.3375823E-04)
number of electron 50.0000174 magnetization
augmentation part 2.0415848 magnetization
Broyden mixing:
rms(total) = 0.16156E-02 rms(broyden)= 0.16132E-02
rms(prec ) = 0.25860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0262
6.8103 3.2630 2.5832 1.9750 1.3654 1.1286 1.1286 0.9157 0.9481 1.0852
1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.11703190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80153543
PAW double counting = 5754.76566062 -5693.22812410
entropy T*S EENTRO = 0.01374102
eigenvalues EBANDS = -565.20877924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42864519 eV
energy without entropy = -90.44238621 energy(sigma->0) = -90.43322553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.7450695E-03 (-0.9637956E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0419231 magnetization
Broyden mixing:
rms(total) = 0.12924E-02 rms(broyden)= 0.12918E-02
rms(prec ) = 0.16619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0181
7.1701 3.5090 2.5755 2.0992 1.6021 1.0478 1.0478 1.1232 1.1232 0.9275
0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.04579461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79669214
PAW double counting = 5753.89860783 -5692.36071802
entropy T*S EENTRO = 0.01373721
eigenvalues EBANDS = -565.27626778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42939026 eV
energy without entropy = -90.44312747 energy(sigma->0) = -90.43396933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2102049E-03 (-0.1952755E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0418792 magnetization
Broyden mixing:
rms(total) = 0.70680E-03 rms(broyden)= 0.70672E-03
rms(prec ) = 0.92785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1218
7.5842 4.2898 2.6353 2.6353 1.7848 1.0918 1.0918 1.1463 1.1463 1.2505
0.9412 0.9412 1.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.02723897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79577904
PAW double counting = 5753.74830720 -5692.21038428
entropy T*S EENTRO = 0.01373692
eigenvalues EBANDS = -565.29415335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42960046 eV
energy without entropy = -90.44333739 energy(sigma->0) = -90.43417944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1335233E-03 (-0.2475939E-05)
number of electron 50.0000174 magnetization
augmentation part 2.0416898 magnetization
Broyden mixing:
rms(total) = 0.30148E-03 rms(broyden)= 0.30092E-03
rms(prec ) = 0.41135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0792
7.6601 4.5225 2.6524 2.5056 1.7276 1.7276 1.0946 1.0946 1.1363 1.1363
1.0004 1.0004 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.02002414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79578256
PAW double counting = 5754.20225922 -5692.66449930
entropy T*S EENTRO = 0.01373692
eigenvalues EBANDS = -565.30134222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42973398 eV
energy without entropy = -90.44347091 energy(sigma->0) = -90.43431296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1697252E-04 (-0.2447306E-06)
number of electron 50.0000174 magnetization
augmentation part 2.0416974 magnetization
Broyden mixing:
rms(total) = 0.23619E-03 rms(broyden)= 0.23614E-03
rms(prec ) = 0.30600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0959
7.8549 4.6993 2.6459 2.6459 2.1730 1.5962 1.1022 1.1022 1.3756 1.1550
1.1550 1.1169 0.9271 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.02266002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79594054
PAW double counting = 5754.27682794 -5692.73902270
entropy T*S EENTRO = 0.01373614
eigenvalues EBANDS = -565.29892584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42975096 eV
energy without entropy = -90.44348710 energy(sigma->0) = -90.43432967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1636383E-04 (-0.2989315E-06)
number of electron 50.0000174 magnetization
augmentation part 2.0417410 magnetization
Broyden mixing:
rms(total) = 0.67345E-04 rms(broyden)= 0.67006E-04
rms(prec ) = 0.97961E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0841
7.9849 4.9632 2.9719 2.6308 2.1145 1.7355 1.1081 1.1081 1.2629 1.2629
1.1422 1.1422 1.0408 1.0408 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.02174820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79592995
PAW double counting = 5754.03531264 -5692.49745041
entropy T*S EENTRO = 0.01373547
eigenvalues EBANDS = -565.29989975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42976732 eV
energy without entropy = -90.44350279 energy(sigma->0) = -90.43434581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1789278E-05 (-0.5123750E-07)
number of electron 50.0000174 magnetization
augmentation part 2.0417410 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1141.90920178
-Hartree energ DENC = -3110.02390049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79605075
PAW double counting = 5754.05860097 -5692.52078033
entropy T*S EENTRO = 0.01373563
eigenvalues EBANDS = -565.29782861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42976911 eV
energy without entropy = -90.44350474 energy(sigma->0) = -90.43434765
--------------------------------------------------------------------------------------------------------
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 -79.7379 2 -79.7162 3 -79.7306 4 -79.5539 5 -93.0764
6 -93.1129 7 -93.1859 8 -93.3823 9 -39.6136 10 -39.5925
11 -39.7390 12 -39.7411 13 -39.8065 14 -39.5821 15 -40.4965
16 -39.6867 17 -39.6536 18 -40.6697
E-fermi : -5.6813 XC(G=0): -2.5641 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3079 2.00000
2 -23.8239 2.00000
3 -23.6809 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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0.005 -0.007 -0.047 0.052 -10.363 0.063 -0.069 12.813
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 448.77048 1280.63900 -587.50243 -38.53909 -91.47553 -567.85193
Hartree 1081.16163 1718.30433 310.56049 -35.41349 -63.18602 -376.13588
E(xc) -204.14734 -203.72555 -204.90561 -0.01856 0.03618 -0.44335
Local -2102.39156 -3558.24239 -317.60634 74.10224 154.64426 928.97475
n-local 15.73374 14.46802 15.38624 1.68516 -1.69469 0.28321
augment 7.14843 6.90267 7.95854 -0.21890 0.19276 0.49176
Kinetic 739.56208 734.90976 765.76216 -4.59932 2.47864 15.92947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6294907 0.7888880 -2.8138971 -3.0019720 0.9955916 1.2480330
in kB -10.6216197 1.2639385 -4.5083622 -4.8096915 1.5951144 1.9995702
external PRESSURE = -4.6220145 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
-----------------------------------------------------------------------------------------------
-.499E+02 0.186E+03 0.761E+02 0.520E+02 -.201E+03 -.856E+02 -.202E+01 0.148E+02 0.947E+01 0.789E-04 -.298E-03 -.451E-04
-.188E+03 -.668E+02 -.109E+01 0.200E+03 0.727E+02 0.139E+02 -.127E+02 -.590E+01 -.129E+02 -.263E-03 0.219E-03 -.175E-03
0.129E+03 0.676E+02 -.168E+03 -.137E+03 -.733E+02 0.186E+03 0.787E+01 0.606E+01 -.174E+02 -.593E-04 0.185E-03 0.630E-04
0.149E+03 -.116E+03 0.982E+02 -.165E+03 0.120E+03 -.117E+03 0.175E+02 -.524E+01 0.193E+02 0.272E-03 0.259E-03 0.958E-04
0.967E+02 0.154E+03 -.653E+01 -.993E+02 -.157E+03 0.671E+01 0.248E+01 0.288E+01 -.219E+00 -.893E-05 -.277E-03 -.291E-04
-.168E+03 0.808E+02 0.591E+02 0.171E+03 -.805E+02 -.598E+02 -.316E+01 -.282E+00 0.672E+00 0.608E-04 -.148E-03 -.558E-04
0.959E+02 -.902E+02 -.136E+03 -.950E+02 0.923E+02 0.140E+03 -.557E+00 -.212E+01 -.340E+01 0.610E-04 0.285E-03 0.336E-04
-.534E+02 -.154E+03 0.844E+02 0.581E+02 0.155E+03 -.890E+02 -.521E+01 -.959E+00 0.457E+01 -.222E-03 0.198E-03 -.256E-04
0.726E+01 0.409E+02 -.320E+02 -.708E+01 -.435E+02 0.343E+02 -.656E-01 0.243E+01 -.215E+01 -.447E-05 -.484E-04 0.568E-05
0.399E+02 0.228E+02 0.311E+02 -.421E+02 -.234E+02 -.334E+02 0.222E+01 0.606E+00 0.223E+01 0.146E-04 -.325E-04 0.313E-05
-.268E+02 0.128E+02 0.484E+02 0.277E+02 -.133E+02 -.515E+02 -.854E+00 0.268E+00 0.309E+01 0.727E-05 -.208E-04 -.284E-04
-.450E+02 0.178E+02 -.247E+02 0.475E+02 -.187E+02 0.269E+02 -.231E+01 0.683E+00 -.221E+01 0.693E-05 -.914E-05 0.689E-05
0.453E+02 -.173E+02 -.253E+02 -.480E+02 0.181E+02 0.259E+02 0.288E+01 -.598E+00 -.112E+01 0.273E-04 0.123E-04 0.408E-04
-.170E+02 -.251E+02 -.490E+02 0.191E+02 0.262E+02 0.512E+02 -.213E+01 -.129E+01 -.190E+01 -.224E-04 0.310E-04 0.145E-04
-.123E+02 -.351E+02 -.854E+01 0.153E+02 0.374E+02 0.967E+01 -.389E+01 -.209E+01 -.136E+01 -.692E-05 0.478E-05 -.108E-05
-.165E+01 -.210E+02 0.519E+02 0.117E+01 0.215E+02 -.550E+02 0.391E+00 -.701E+00 0.307E+01 -.577E-06 0.368E-04 0.740E-05
-.345E+02 -.391E+02 -.465E+01 0.357E+02 0.410E+02 0.580E+01 -.211E+01 -.196E+01 -.739E+00 -.725E-04 0.231E-04 -.282E-04
0.305E+02 -.272E+02 0.724E+01 -.338E+02 0.261E+02 -.822E+01 0.411E+01 0.203E+01 0.124E+01 0.515E-04 0.131E-04 0.165E-04
-----------------------------------------------------------------------------------------------
-.247E+01 -.860E+01 -.223E+00 -.568E-13 0.391E-13 -.338E-13 0.249E+01 0.859E+01 0.225E+00 -.796E-04 0.433E-03 -.101E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74630 2.31094 4.90147 0.111471 0.021947 -0.022915
5.78508 4.81045 4.86949 -0.040857 -0.006084 -0.096564
2.88523 3.50189 6.50953 0.108455 0.348450 -0.047671
3.29822 5.77012 5.01266 0.840992 -0.313646 0.045175
3.29617 2.16644 5.65500 -0.092963 -0.208818 -0.041058
6.08444 3.22376 4.62468 -0.163137 -0.008130 -0.021383
2.84019 5.14864 6.49342 0.327059 0.002561 0.073325
4.90374 6.13540 4.48731 -0.506038 -0.143231 -0.108929
3.33876 1.05829 6.62981 0.113458 -0.156846 0.104565
2.27062 1.89481 4.61904 -0.054217 0.048510 -0.112371
6.48385 3.07897 3.20471 0.071340 -0.224797 -0.060431
7.13207 2.89240 5.60716 0.193292 -0.234493 0.041110
1.46160 5.46719 6.98255 0.120516 0.211717 -0.434276
3.85489 5.74421 7.40650 -0.015883 -0.186549 0.291236
3.88458 8.11794 5.27364 -0.846255 0.267334 -0.228033
4.71357 6.43683 3.04257 -0.093402 -0.235199 -0.044238
5.90998 7.18814 4.93300 -0.876353 -0.071948 0.408542
3.21159 7.77874 5.05805 0.802521 0.889224 0.253915
-----------------------------------------------------------------------------------
total drift: 0.012801 -0.016260 0.002177
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4297691103 eV
energy without entropy= -90.4435047376 energy(sigma->0) = -90.43434765
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.238 2.981 0.005 4.224
3 1.237 2.972 0.005 4.215
4 1.247 2.922 0.006 4.175
5 0.673 0.963 0.312 1.949
6 0.675 0.965 0.313 1.954
7 0.672 0.948 0.293 1.913
8 0.670 0.918 0.274 1.862
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.154 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.147 0.001 0.000 0.148
18 0.149 0.001 0.000 0.151
--------------------------------------------------
tot 9.17 15.66 1.21 26.04
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.483
User time (sec): 157.659
System time (sec): 0.824
Elapsed time (sec): 158.641
Maximum memory used (kb): 893768.
Average memory used (kb): N/A
Minor page faults: 159617
Major page faults: 0
Voluntary context switches: 2138