./iterations/neb0_image06_iter242_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 07:47:57
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 0.233 0.491- 6 1.63 5 1.65
2 0.579 0.484 0.491- 8 1.64 6 1.64
3 0.285 0.352 0.648- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.73
5 0.328 0.217 0.565- 9 1.47 10 1.48 3 1.64 1 1.65
6 0.607 0.324 0.463- 12 1.49 11 1.49 1 1.63 2 1.64
7 0.283 0.515 0.650- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.489 0.615 0.450- 16 1.49 17 1.51 2 1.64 4 1.73
9 0.336 0.108 0.664- 5 1.47
10 0.228 0.187 0.460- 5 1.48
11 0.649 0.312 0.320- 6 1.49
12 0.714 0.286 0.559- 6 1.49
13 0.146 0.547 0.702- 7 1.50
14 0.385 0.574 0.741- 7 1.48
15 0.389 0.810 0.525-
16 0.473 0.638 0.304- 8 1.49
17 0.592 0.718 0.491- 8 1.51
18 0.323 0.774 0.504-
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)
0.474697430 0.233049140 0.491390750
0.579161320 0.483899320 0.491073450
0.285351750 0.351753860 0.648138970
0.328742850 0.577561300 0.502909850
0.328021160 0.216900310 0.564622340
0.607264610 0.324484760 0.463327330
0.283439400 0.515000430 0.649998350
0.489375030 0.614767420 0.449675390
0.335609880 0.108004050 0.663681050
0.228057240 0.187117730 0.459598840
0.648726460 0.311692270 0.320429310
0.714104090 0.286080500 0.559414690
0.146144320 0.547334740 0.701574810
0.384602930 0.573770220 0.741302210
0.389027240 0.810342840 0.525102840
0.473236850 0.638367310 0.303877490
0.591807990 0.718125070 0.491212440
0.322715410 0.774266710 0.503728060
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)
0.47469743 0.23304914 0.49139075
0.57916132 0.48389932 0.49107345
0.28535175 0.35175386 0.64813897
0.32874285 0.57756130 0.50290985
0.32802116 0.21690031 0.56462234
0.60726461 0.32448476 0.46332733
0.28343940 0.51500043 0.64999835
0.48937503 0.61476742 0.44967539
0.33560988 0.10800405 0.66368105
0.22805724 0.18711773 0.45959884
0.64872646 0.31169227 0.32042931
0.71410409 0.28608050 0.55941469
0.14614432 0.54733474 0.70157481
0.38460293 0.57377022 0.74130221
0.38902724 0.81034284 0.52510284
0.47323685 0.63836731 0.30387749
0.59180799 0.71812507 0.49121244
0.32271541 0.77426671 0.50372806
position of ions in cartesian coordinates (Angst):
4.74697430 2.33049140 4.91390750
5.79161320 4.83899320 4.91073450
2.85351750 3.51753860 6.48138970
3.28742850 5.77561300 5.02909850
3.28021160 2.16900310 5.64622340
6.07264610 3.24484760 4.63327330
2.83439400 5.15000430 6.49998350
4.89375030 6.14767420 4.49675390
3.35609880 1.08004050 6.63681050
2.28057240 1.87117730 4.59598840
6.48726460 3.11692270 3.20429310
7.14104090 2.86080500 5.59414690
1.46144320 5.47334740 7.01574810
3.84602930 5.73770220 7.41302210
3.89027240 8.10342840 5.25102840
4.73236850 6.38367310 3.03877490
5.91807990 7.18125070 4.91212440
3.22715410 7.74266710 5.03728060
--------------------------------------------------------------------------------------------------------
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 1349
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 : 640
total energy-change (2. order) : 0.3699416E+03 (-0.1434929E+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 = 1146.63775860
-Hartree energ DENC = -2939.50223002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41654745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01082391
eigenvalues EBANDS = -270.32451260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.94155752 eV
energy without entropy = 369.95238143 energy(sigma->0) = 369.94516549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3662741E+03 (-0.3541764E+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 = 1146.63775860
-Hartree energ DENC = -2939.50223002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41654745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00248119
eigenvalues EBANDS = -636.61194232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.66743290 eV
energy without entropy = 3.66495171 energy(sigma->0) = 3.66660583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9886549E+02 (-0.9849451E+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 = 1146.63775860
-Hartree energ DENC = -2939.50223002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41654745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01952447
eigenvalues EBANDS = -735.49447856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.19806006 eV
energy without entropy = -95.21758453 energy(sigma->0) = -95.20456822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4824789E+01 (-0.4809256E+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 = 1146.63775860
-Hartree energ DENC = -2939.50223002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41654745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02992801
eigenvalues EBANDS = -740.32967071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02284867 eV
energy without entropy = -100.05277668 energy(sigma->0) = -100.03282467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1017330E+00 (-0.1016784E+00)
number of electron 49.9999999 magnetization
augmentation part 2.6808898 magnetization
Broyden mixing:
rms(total) = 0.22411E+01 rms(broyden)= 0.22402E+01
rms(prec ) = 0.27425E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -2939.50223002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41654745
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02948495
eigenvalues EBANDS = -740.43096059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12458162 eV
energy without entropy = -100.15406657 energy(sigma->0) = -100.13440994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8501151E+01 (-0.3005617E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1127661 magnetization
Broyden mixing:
rms(total) = 0.11732E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3040.08521557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09792469
PAW double counting = 3121.07434434 -3059.41578060
entropy T*S EENTRO = 0.01763707
eigenvalues EBANDS = -636.58525031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62343058 eV
energy without entropy = -91.64106765 energy(sigma->0) = -91.62930961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8182208E+00 (-0.1722434E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0238576 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1219 1.4153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3066.11647708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17879478
PAW double counting = 4783.19298318 -4721.64214983
entropy T*S EENTRO = 0.01530482
eigenvalues EBANDS = -611.70657541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80520974 eV
energy without entropy = -90.82051456 energy(sigma->0) = -90.81031134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3715580E+00 (-0.5622146E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0469970 magnetization
Broyden mixing:
rms(total) = 0.16541E+00 rms(broyden)= 0.16540E+00
rms(prec ) = 0.22605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1811 1.1063 1.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3081.38534122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40526933
PAW double counting = 5506.78500915 -5445.22720923
entropy T*S EENTRO = 0.01405674
eigenvalues EBANDS = -597.29834628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43365170 eV
energy without entropy = -90.44770845 energy(sigma->0) = -90.43833729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8681827E-01 (-0.1277441E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0474835 magnetization
Broyden mixing:
rms(total) = 0.42796E-01 rms(broyden)= 0.42774E-01
rms(prec ) = 0.86497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.3898 1.0869 1.0869 1.5388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3097.64370142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40768438
PAW double counting = 5799.99130672 -5738.48897991
entropy T*S EENTRO = 0.01391160
eigenvalues EBANDS = -581.89996460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34683343 eV
energy without entropy = -90.36074503 energy(sigma->0) = -90.35147063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.9770114E-02 (-0.3619272E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0387540 magnetization
Broyden mixing:
rms(total) = 0.28762E-01 rms(broyden)= 0.28752E-01
rms(prec ) = 0.54237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4990 2.4990 0.9586 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3106.50087821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75776900
PAW double counting = 5820.05121814 -5758.56013166
entropy T*S EENTRO = 0.01405930
eigenvalues EBANDS = -573.37200969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33706332 eV
energy without entropy = -90.35112262 energy(sigma->0) = -90.34174975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4246476E-02 (-0.1019881E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0451689 magnetization
Broyden mixing:
rms(total) = 0.15584E-01 rms(broyden)= 0.15575E-01
rms(prec ) = 0.31192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
2.6850 2.0042 1.4494 0.9883 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3109.10879696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71968615
PAW double counting = 5738.56550606 -5677.03251345
entropy T*S EENTRO = 0.01412633
eigenvalues EBANDS = -570.77222771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34130979 eV
energy without entropy = -90.35543612 energy(sigma->0) = -90.34601857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2107730E-02 (-0.2687886E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0425089 magnetization
Broyden mixing:
rms(total) = 0.83513E-02 rms(broyden)= 0.83486E-02
rms(prec ) = 0.20214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
3.3300 2.5316 1.8980 1.1124 1.1124 0.9994 0.9994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3111.67519149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82277688
PAW double counting = 5765.45761801 -5703.92935347
entropy T*S EENTRO = 0.01413672
eigenvalues EBANDS = -568.30631397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34341752 eV
energy without entropy = -90.35755424 energy(sigma->0) = -90.34812976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4096070E-02 (-0.1895958E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0435612 magnetization
Broyden mixing:
rms(total) = 0.71150E-02 rms(broyden)= 0.71129E-02
rms(prec ) = 0.12018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
3.4616 2.3401 2.3401 0.9391 1.1224 1.1224 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3113.41786641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81895823
PAW double counting = 5748.76952849 -5687.22817273
entropy T*S EENTRO = 0.01416137
eigenvalues EBANDS = -566.57703234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34751359 eV
energy without entropy = -90.36167496 energy(sigma->0) = -90.35223405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2558013E-02 (-0.6152764E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0426687 magnetization
Broyden mixing:
rms(total) = 0.29065E-02 rms(broyden)= 0.29036E-02
rms(prec ) = 0.66128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
5.0564 2.6571 2.2322 0.9189 1.1923 1.1277 1.1277 1.1071 1.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.14227269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83736143
PAW double counting = 5757.63511939 -5696.09763151
entropy T*S EENTRO = 0.01416649
eigenvalues EBANDS = -565.86972451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35007161 eV
energy without entropy = -90.36423810 energy(sigma->0) = -90.35479377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2491890E-02 (-0.3714634E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0422083 magnetization
Broyden mixing:
rms(total) = 0.33893E-02 rms(broyden)= 0.33883E-02
rms(prec ) = 0.51313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8883
5.8956 2.7160 2.3338 1.8100 1.1003 1.1003 0.9277 0.9277 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.55670460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83848417
PAW double counting = 5760.12601930 -5698.58985158
entropy T*S EENTRO = 0.01416964
eigenvalues EBANDS = -565.45759024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35256350 eV
energy without entropy = -90.36673314 energy(sigma->0) = -90.35728671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1464908E-02 (-0.2015151E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0422033 magnetization
Broyden mixing:
rms(total) = 0.17521E-02 rms(broyden)= 0.17510E-02
rms(prec ) = 0.27556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
6.7517 3.1975 2.5580 1.9485 1.0883 1.0883 1.3094 1.1413 1.1413 0.8997
0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.63632017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83588957
PAW double counting = 5760.69650564 -5699.16080268
entropy T*S EENTRO = 0.01416845
eigenvalues EBANDS = -565.37637901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35402840 eV
energy without entropy = -90.36819686 energy(sigma->0) = -90.35875122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.8430297E-03 (-0.1576066E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0428285 magnetization
Broyden mixing:
rms(total) = 0.15950E-02 rms(broyden)= 0.15940E-02
rms(prec ) = 0.20659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.1423 3.5700 2.5738 2.1058 1.6493 1.0531 1.0531 1.1296 1.1296 0.9166
0.9768 0.9768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.50668476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82716834
PAW double counting = 5758.55922584 -5697.02210794
entropy T*S EENTRO = 0.01416169
eigenvalues EBANDS = -565.49954440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35487143 eV
energy without entropy = -90.36903313 energy(sigma->0) = -90.35959200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 549
total energy-change (2. order) :-0.2430752E-03 (-0.2708558E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0427074 magnetization
Broyden mixing:
rms(total) = 0.75015E-03 rms(broyden)= 0.75002E-03
rms(prec ) = 0.97630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0493
7.4818 3.9293 2.5550 2.5550 1.6767 1.1151 1.1151 1.1441 1.1441 1.0941
1.0513 0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.50269215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82723758
PAW double counting = 5758.01897106 -5696.48202920
entropy T*S EENTRO = 0.01416230
eigenvalues EBANDS = -565.50367389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35511451 eV
energy without entropy = -90.36927681 energy(sigma->0) = -90.35983528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1024355E-03 (-0.2683710E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0425748 magnetization
Broyden mixing:
rms(total) = 0.48966E-03 rms(broyden)= 0.48902E-03
rms(prec ) = 0.64373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.5104 4.1711 2.5947 2.3423 1.6867 1.1274 1.1274 1.1699 1.1699 1.1814
1.1814 0.9314 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.49247502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82698220
PAW double counting = 5758.10916124 -5696.57215043
entropy T*S EENTRO = 0.01416243
eigenvalues EBANDS = -565.51380716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35521694 eV
energy without entropy = -90.36937938 energy(sigma->0) = -90.35993776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 498
total energy-change (2. order) :-0.2312170E-04 (-0.4072884E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0425973 magnetization
Broyden mixing:
rms(total) = 0.29939E-03 rms(broyden)= 0.29934E-03
rms(prec ) = 0.39833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
7.7934 4.5401 2.6543 2.6543 1.7485 1.5620 1.1462 1.1462 1.1168 1.1168
1.0612 1.0612 0.9377 0.8757 0.8757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.48949027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82688891
PAW double counting = 5758.34439275 -5696.80737185
entropy T*S EENTRO = 0.01416114
eigenvalues EBANDS = -565.51673054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35524007 eV
energy without entropy = -90.36940121 energy(sigma->0) = -90.35996045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.2141365E-04 (-0.3849501E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0426121 magnetization
Broyden mixing:
rms(total) = 0.14765E-03 rms(broyden)= 0.14739E-03
rms(prec ) = 0.20117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0101
7.8612 4.6843 2.8691 2.4925 1.7129 1.7129 1.2843 1.2843 1.1299 1.1299
1.1451 1.1451 0.9715 0.9715 0.9102 0.8571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.48762810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82690668
PAW double counting = 5758.34181173 -5696.80479701
entropy T*S EENTRO = 0.01416088
eigenvalues EBANDS = -565.51862545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35526148 eV
energy without entropy = -90.36942236 energy(sigma->0) = -90.35998177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6894003E-05 (-0.1298300E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0426121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1146.63775860
-Hartree energ DENC = -3114.49737594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82745868
PAW double counting = 5758.48779613 -5696.95086537
entropy T*S EENTRO = 0.01416169
eigenvalues EBANDS = -565.50935336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35526837 eV
energy without entropy = -90.36943006 energy(sigma->0) = -90.35998894
--------------------------------------------------------------------------------------------------------
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 -79.7472 2 -79.6552 3 -79.7647 4 -79.5709 5 -93.1517
6 -93.0958 7 -93.1309 8 -93.3863 9 -39.6875 10 -39.7171
11 -39.6499 12 -39.6082 13 -39.7114 14 -39.5690 15 -40.5697
16 -39.7127 17 -39.6910 18 -40.7785
E-fermi : -5.6858 XC(G=0): -2.5625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3120 2.00000
2 -23.8125 2.00000
3 -23.7075 2.00000
4 -23.1727 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 464.62534 1280.62890 -598.61861 -29.32628 -89.80094 -562.36377
Hartree 1096.76679 1715.80726 301.91387 -32.00402 -62.36108 -372.58908
E(xc) -204.15956 -203.74248 -204.93701 -0.02986 0.03993 -0.44527
Local -2133.93507 -3555.34889 -298.10080 62.13671 152.20755 920.27219
n-local 15.56704 14.51516 15.38701 2.06415 -1.59994 0.27206
augment 7.15608 6.90682 7.97178 -0.26655 0.16326 0.47727
Kinetic 739.64935 735.10756 765.91120 -5.06667 1.91413 15.86620
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7969813 1.4073907 -2.9395003 -2.4925158 0.5629177 1.4895802
in kB -10.8899693 2.2548894 -4.7096007 -3.9934523 0.9018940 2.3865716
external PRESSURE = -4.4482269 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
-----------------------------------------------------------------------------------------------
-.505E+02 0.186E+03 0.740E+02 0.525E+02 -.201E+03 -.825E+02 -.218E+01 0.149E+02 0.846E+01 -.115E-03 -.535E-03 -.227E-03
-.190E+03 -.663E+02 -.852E+01 0.204E+03 0.724E+02 0.223E+02 -.135E+02 -.654E+01 -.139E+02 -.397E-04 0.598E-04 0.144E-03
0.134E+03 0.713E+02 -.163E+03 -.143E+03 -.776E+02 0.179E+03 0.856E+01 0.613E+01 -.162E+02 -.159E-03 -.174E-03 0.447E-03
0.148E+03 -.117E+03 0.989E+02 -.164E+03 0.121E+03 -.118E+03 0.173E+02 -.512E+01 0.192E+02 -.213E-03 0.664E-04 -.131E-03
0.969E+02 0.155E+03 -.529E+01 -.991E+02 -.158E+03 0.556E+01 0.239E+01 0.324E+01 -.262E+00 0.249E-03 0.510E-03 0.221E-03
-.167E+03 0.775E+02 0.612E+02 0.170E+03 -.776E+02 -.618E+02 -.270E+01 0.343E+00 0.647E+00 -.457E-03 -.446E-03 0.152E-04
0.951E+02 -.916E+02 -.140E+03 -.942E+02 0.935E+02 0.143E+03 -.858E+00 -.162E+01 -.318E+01 -.403E-04 -.725E-03 0.634E-04
-.505E+02 -.154E+03 0.858E+02 0.560E+02 0.154E+03 -.907E+02 -.600E+01 -.733E+00 0.479E+01 -.150E-03 0.198E-03 -.860E-04
0.646E+01 0.408E+02 -.326E+02 -.626E+01 -.434E+02 0.349E+02 -.161E+00 0.240E+01 -.221E+01 0.875E-05 -.684E-04 0.638E-04
0.391E+02 0.234E+02 0.315E+02 -.413E+02 -.240E+02 -.339E+02 0.217E+01 0.667E+00 0.229E+01 0.221E-05 -.128E-04 -.297E-04
-.268E+02 0.123E+02 0.481E+02 0.276E+02 -.127E+02 -.510E+02 -.882E+00 0.231E+00 0.301E+01 0.162E-04 -.533E-04 -.112E-03
-.447E+02 0.187E+02 -.235E+02 0.470E+02 -.196E+02 0.255E+02 -.228E+01 0.793E+00 -.208E+01 0.495E-04 -.423E-04 0.636E-04
0.449E+02 -.175E+02 -.261E+02 -.476E+02 0.183E+02 0.268E+02 0.283E+01 -.595E+00 -.116E+01 -.411E-04 -.213E-04 0.715E-04
-.170E+02 -.249E+02 -.494E+02 0.192E+02 0.260E+02 0.517E+02 -.215E+01 -.129E+01 -.193E+01 0.307E-04 0.420E-04 0.905E-04
-.120E+02 -.365E+02 -.814E+01 0.150E+02 0.390E+02 0.925E+01 -.381E+01 -.223E+01 -.136E+01 0.268E-04 0.785E-04 0.156E-04
-.210E+01 -.198E+02 0.526E+02 0.161E+01 0.202E+02 -.558E+02 0.308E+00 -.548E+00 0.313E+01 -.640E-05 0.686E-04 -.107E-03
-.350E+02 -.395E+02 -.376E+01 0.363E+02 0.416E+02 0.491E+01 -.221E+01 -.194E+01 -.701E+00 -.290E-04 0.103E-03 -.102E-04
0.304E+02 -.285E+02 0.776E+01 -.337E+02 0.273E+02 -.872E+01 0.407E+01 0.214E+01 0.121E+01 -.178E-04 0.259E-04 -.250E-05
-----------------------------------------------------------------------------------------------
-.899E+00 -.102E+02 0.203E+00 -.355E-13 0.533E-13 -.639E-13 0.917E+00 0.102E+02 -.213E+00 -.884E-03 -.924E-03 0.491E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74697 2.33049 4.91391 -0.252171 -0.074164 0.008605
5.79161 4.83899 4.91073 -0.047144 -0.375294 -0.107353
2.85352 3.51754 6.48139 0.119745 -0.245293 -0.105092
3.28743 5.77561 5.02910 0.954170 -0.213777 -0.222206
3.28021 2.16900 5.64622 0.203749 0.018386 0.008149
6.07265 3.24485 4.63327 0.298455 0.167971 -0.006000
2.83439 5.15000 6.49998 0.084769 0.273020 0.238037
4.89375 6.14767 4.49675 -0.442749 -0.396568 -0.109591
3.35610 1.08004 6.63681 0.042805 -0.191247 0.119914
2.28057 1.87118 4.59599 -0.098584 0.042414 -0.099863
6.48726 3.11692 3.20429 -0.053223 -0.171277 0.087972
7.14104 2.86080 5.59415 0.017915 -0.094779 -0.076931
1.46144 5.47335 7.01575 0.165201 0.219331 -0.477965
3.84603 5.73770 7.41302 0.080427 -0.184708 0.344340
3.89027 8.10343 5.25103 -0.813704 0.295807 -0.244686
4.73237 6.38367 3.03877 -0.181584 -0.161912 -0.054785
5.91808 7.18125 4.91212 -0.851974 0.137140 0.450023
3.22715 7.74267 5.03728 0.773900 0.954950 0.247433
-----------------------------------------------------------------------------------
total drift: 0.016993 -0.011406 -0.008670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3552683739 eV
energy without entropy= -90.3694300596 energy(sigma->0) = -90.35998894
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.239 2.974 0.005 4.218
3 1.237 2.977 0.005 4.219
4 1.246 2.926 0.006 4.178
5 0.673 0.958 0.307 1.938
6 0.673 0.960 0.311 1.944
7 0.672 0.959 0.304 1.935
8 0.670 0.917 0.273 1.861
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.150
14 0.154 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 0.148 0.001 0.000 0.149
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.16 15.66 1.22 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): 157.216
User time (sec): 156.416
System time (sec): 0.800
Elapsed time (sec): 157.409
Maximum memory used (kb): 890396.
Average memory used (kb): N/A
Minor page faults: 174466
Major page faults: 0
Voluntary context switches: 3337