iterations/neb0_image06_iter288_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 09:56:50
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 0.467 0.265 0.488- 6 1.63 5 1.64
2 0.589 0.495 0.546- 6 1.65 8 1.66
3 0.238 0.352 0.630- 5 1.66 7 1.66
4 0.334 0.574 0.525- 7 1.64 8 1.75
5 0.321 0.229 0.556- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.607 0.347 0.476- 12 1.48 11 1.49 1 1.63 2 1.65
7 0.270 0.512 0.663- 14 1.47 13 1.49 4 1.64 3 1.66
8 0.496 0.611 0.472- 16 1.48 17 1.52 2 1.66 4 1.75
9 0.344 0.132 0.665- 5 1.48
10 0.241 0.171 0.445- 5 1.49
11 0.634 0.373 0.332- 6 1.49
12 0.716 0.275 0.545- 6 1.48
13 0.145 0.575 0.716- 7 1.49
14 0.377 0.537 0.761- 7 1.47
15 0.411 0.772 0.471-
16 0.475 0.596 0.326- 8 1.48
17 0.599 0.722 0.469- 8 1.52
18 0.347 0.733 0.444-
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)
0.466608410 0.264848190 0.488399890
0.588701940 0.494860590 0.546176510
0.237807610 0.352371680 0.629624020
0.333797590 0.574122340 0.525479350
0.321305390 0.229049720 0.555691180
0.607135260 0.347285050 0.475828040
0.269555170 0.512261300 0.662857850
0.495998730 0.610903300 0.471943500
0.343774240 0.132361550 0.665328190
0.240918560 0.171457970 0.444853220
0.634356960 0.373259880 0.331969870
0.716050340 0.274502120 0.545236740
0.145148110 0.574833820 0.716222980
0.376541900 0.537042450 0.761110110
0.411037700 0.772058190 0.470739420
0.475308770 0.595963040 0.326391890
0.599264840 0.722300390 0.468848460
0.346774620 0.733036710 0.444357220
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)
0.46660841 0.26484819 0.48839989
0.58870194 0.49486059 0.54617651
0.23780761 0.35237168 0.62962402
0.33379759 0.57412234 0.52547935
0.32130539 0.22904972 0.55569118
0.60713526 0.34728505 0.47582804
0.26955517 0.51226130 0.66285785
0.49599873 0.61090330 0.47194350
0.34377424 0.13236155 0.66532819
0.24091856 0.17145797 0.44485322
0.63435696 0.37325988 0.33196987
0.71605034 0.27450212 0.54523674
0.14514811 0.57483382 0.71622298
0.37654190 0.53704245 0.76111011
0.41103770 0.77205819 0.47073942
0.47530877 0.59596304 0.32639189
0.59926484 0.72230039 0.46884846
0.34677462 0.73303671 0.44435722
position of ions in cartesian coordinates (Angst):
4.66608410 2.64848190 4.88399890
5.88701940 4.94860590 5.46176510
2.37807610 3.52371680 6.29624020
3.33797590 5.74122340 5.25479350
3.21305390 2.29049720 5.55691180
6.07135260 3.47285050 4.75828040
2.69555170 5.12261300 6.62857850
4.95998730 6.10903300 4.71943500
3.43774240 1.32361550 6.65328190
2.40918560 1.71457970 4.44853220
6.34356960 3.73259880 3.31969870
7.16050340 2.74502120 5.45236740
1.45148110 5.74833820 7.16222980
3.76541900 5.37042450 7.61110110
4.11037700 7.72058190 4.70739420
4.75308770 5.95963040 3.26391890
5.99264840 7.22300390 4.68848460
3.46774620 7.33036710 4.44357220
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1345
Maximum index for augmentation-charges 4058 (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) : 0.3757953E+03 (-0.1433336E+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 = 1199.32687180
-Hartree energ DENC = -2990.03796191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86841482
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166114
eigenvalues EBANDS = -267.08846388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.79533996 eV
energy without entropy = 375.79367882 energy(sigma->0) = 375.79478625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3699885E+03 (-0.3574674E+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 = 1199.32687180
-Hartree energ DENC = -2990.03796191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86841482
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144951
eigenvalues EBANDS = -637.07670828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.80688394 eV
energy without entropy = 5.80543442 energy(sigma->0) = 5.80640077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1000462E+03 (-0.9963695E+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 = 1199.32687180
-Hartree energ DENC = -2990.03796191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86841482
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756620
eigenvalues EBANDS = -737.14901258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.23930368 eV
energy without entropy = -94.26686988 energy(sigma->0) = -94.24849241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4828797E+01 (-0.4809809E+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 = 1199.32687180
-Hartree energ DENC = -2990.03796191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86841482
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414060
eigenvalues EBANDS = -741.97438401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.06810071 eV
energy without entropy = -99.09224130 energy(sigma->0) = -99.07614757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9829251E-01 (-0.9823839E-01)
number of electron 49.9999888 magnetization
augmentation part 2.6646518 magnetization
Broyden mixing:
rms(total) = 0.22287E+01 rms(broyden)= 0.22279E+01
rms(prec ) = 0.27310E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -2990.03796191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.86841482
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02416870
eigenvalues EBANDS = -742.07270463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16639322 eV
energy without entropy = -99.19056192 energy(sigma->0) = -99.17444945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8407764E+01 (-0.2965209E+01)
number of electron 49.9999904 magnetization
augmentation part 2.0903437 magnetization
Broyden mixing:
rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
1.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3091.02568185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.46492214
PAW double counting = 3115.69000133 -3054.00781846
entropy T*S EENTRO = 0.01576549
eigenvalues EBANDS = -637.85784097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75862933 eV
energy without entropy = -90.77439482 energy(sigma->0) = -90.76388449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8429328E+00 (-0.1673239E+00)
number of electron 49.9999905 magnetization
augmentation part 2.0092871 magnetization
Broyden mixing:
rms(total) = 0.48189E+00 rms(broyden)= 0.48182E+00
rms(prec ) = 0.58940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
1.1107 1.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3117.11008266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.47028384
PAW double counting = 4746.35547925 -4684.75207872
entropy T*S EENTRO = 0.01693974
eigenvalues EBANDS = -612.85826100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.91569656 eV
energy without entropy = -89.93263630 energy(sigma->0) = -89.92134314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3936069E+00 (-0.5913043E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0326881 magnetization
Broyden mixing:
rms(total) = 0.15856E+00 rms(broyden)= 0.15854E+00
rms(prec ) = 0.22225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
2.1806 1.1070 1.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3133.87569836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.73563921
PAW double counting = 5515.80111325 -5454.18894716
entropy T*S EENTRO = 0.01791139
eigenvalues EBANDS = -596.97413101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52208968 eV
energy without entropy = -89.54000107 energy(sigma->0) = -89.52806014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8822143E-01 (-0.1250439E-01)
number of electron 49.9999905 magnetization
augmentation part 2.0330200 magnetization
Broyden mixing:
rms(total) = 0.43849E-01 rms(broyden)= 0.43829E-01
rms(prec ) = 0.89864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.3689 1.0848 1.0848 1.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3150.37860285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70649866
PAW double counting = 5798.24860417 -5736.68862167
entropy T*S EENTRO = 0.01794840
eigenvalues EBANDS = -581.30171795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43386825 eV
energy without entropy = -89.45181665 energy(sigma->0) = -89.43985105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1055625E-01 (-0.4027462E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0234844 magnetization
Broyden mixing:
rms(total) = 0.30387E-01 rms(broyden)= 0.30376E-01
rms(prec ) = 0.56613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6590
2.5167 2.5167 0.9577 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3159.51180020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05865247
PAW double counting = 5816.30986175 -5754.76095983
entropy T*S EENTRO = 0.01787817
eigenvalues EBANDS = -572.49896735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42331200 eV
energy without entropy = -89.44119016 energy(sigma->0) = -89.42927139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3783570E-02 (-0.1114391E-02)
number of electron 49.9999905 magnetization
augmentation part 2.0302683 magnetization
Broyden mixing:
rms(total) = 0.16577E-01 rms(broyden)= 0.16568E-01
rms(prec ) = 0.32691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
2.6812 2.1499 1.0075 1.2213 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3162.18204279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.02252015
PAW double counting = 5731.50025914 -5669.90785185
entropy T*S EENTRO = 0.01832043
eigenvalues EBANDS = -569.84032364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42709557 eV
energy without entropy = -89.44541599 energy(sigma->0) = -89.43320237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1561484E-02 (-0.2945035E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0275028 magnetization
Broyden mixing:
rms(total) = 0.92596E-02 rms(broyden)= 0.92571E-02
rms(prec ) = 0.21965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6602
3.1267 2.4435 1.8188 1.1202 1.1202 0.9264 1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3164.62916699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12000993
PAW double counting = 5756.34062097 -5694.75383828
entropy T*S EENTRO = 0.01831803
eigenvalues EBANDS = -567.48662371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.42865705 eV
energy without entropy = -89.44697508 energy(sigma->0) = -89.43476306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.4625528E-02 (-0.2609154E-03)
number of electron 49.9999905 magnetization
augmentation part 2.0280793 magnetization
Broyden mixing:
rms(total) = 0.80042E-02 rms(broyden)= 0.80002E-02
rms(prec ) = 0.13697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6541
3.3116 2.3443 2.3443 0.9427 1.1407 1.1407 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3166.48772131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12384364
PAW double counting = 5744.23444660 -5682.63543179
entropy T*S EENTRO = 0.01833469
eigenvalues EBANDS = -565.64877740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43328258 eV
energy without entropy = -89.45161727 energy(sigma->0) = -89.43939414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2211199E-02 (-0.5907284E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0278796 magnetization
Broyden mixing:
rms(total) = 0.34871E-02 rms(broyden)= 0.34853E-02
rms(prec ) = 0.79830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
4.7327 2.6262 2.2113 0.9183 1.0690 1.1504 1.1504 1.0863 1.0863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.13481969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13625934
PAW double counting = 5747.85767380 -5686.26016700
entropy T*S EENTRO = 0.01841823
eigenvalues EBANDS = -565.01488145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43549378 eV
energy without entropy = -89.45391201 energy(sigma->0) = -89.44163319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3172251E-02 (-0.5873267E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0271876 magnetization
Broyden mixing:
rms(total) = 0.33556E-02 rms(broyden)= 0.33529E-02
rms(prec ) = 0.55186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8394
5.6672 2.7318 2.2239 1.6935 1.1101 1.1101 0.9216 0.9216 1.0069 1.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.65953839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13691158
PAW double counting = 5749.66751293 -5688.07147429
entropy T*S EENTRO = 0.01844776
eigenvalues EBANDS = -564.49254861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43866603 eV
energy without entropy = -89.45711379 energy(sigma->0) = -89.44481528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1775577E-02 (-0.1753737E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0271765 magnetization
Broyden mixing:
rms(total) = 0.16566E-02 rms(broyden)= 0.16562E-02
rms(prec ) = 0.28702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
6.6117 3.1247 2.5218 1.9688 1.0715 1.0715 1.1468 1.1468 1.2163 0.9409
0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.76469495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.13399708
PAW double counting = 5751.80287498 -5690.20695664
entropy T*S EENTRO = 0.01840144
eigenvalues EBANDS = -564.38608652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44044161 eV
energy without entropy = -89.45884304 energy(sigma->0) = -89.44657542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1169336E-02 (-0.2631559E-04)
number of electron 49.9999905 magnetization
augmentation part 2.0277028 magnetization
Broyden mixing:
rms(total) = 0.21395E-02 rms(broyden)= 0.21381E-02
rms(prec ) = 0.28006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9834
6.9691 3.4456 2.5496 2.1213 1.4431 1.0674 1.0674 1.1154 1.1154 0.9967
0.9967 0.9134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.70955172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12797104
PAW double counting = 5751.03611992 -5689.43931610
entropy T*S EENTRO = 0.01838209
eigenvalues EBANDS = -564.43723918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44161094 eV
energy without entropy = -89.45999304 energy(sigma->0) = -89.44773831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2427436E-03 (-0.4806263E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0274469 magnetization
Broyden mixing:
rms(total) = 0.67455E-03 rms(broyden)= 0.67390E-03
rms(prec ) = 0.91948E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
7.2530 3.8724 2.5919 2.1649 1.6177 1.0921 1.0921 1.0523 1.0523 1.0683
1.0683 0.9265 0.8455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.70758575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12812650
PAW double counting = 5750.78547469 -5689.18902090
entropy T*S EENTRO = 0.01842562
eigenvalues EBANDS = -564.43929684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44185369 eV
energy without entropy = -89.46027930 energy(sigma->0) = -89.44799556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8643157E-04 (-0.2275377E-05)
number of electron 49.9999905 magnetization
augmentation part 2.0274754 magnetization
Broyden mixing:
rms(total) = 0.36433E-03 rms(broyden)= 0.36361E-03
rms(prec ) = 0.54854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0141
7.5697 4.3062 2.6857 2.2740 1.8713 1.0776 1.0776 1.1433 1.1433 1.0982
1.0982 0.9609 0.9609 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.69345884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12742778
PAW double counting = 5750.49649201 -5688.89973584
entropy T*S EENTRO = 0.01842300
eigenvalues EBANDS = -564.45311123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44194012 eV
energy without entropy = -89.46036311 energy(sigma->0) = -89.44808112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.8185893E-04 (-0.8372422E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0274368 magnetization
Broyden mixing:
rms(total) = 0.28300E-03 rms(broyden)= 0.28288E-03
rms(prec ) = 0.39602E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
7.8469 4.5161 2.6872 2.6370 1.8307 1.1022 1.1022 1.4519 1.0602 1.0602
1.1397 1.1397 0.8988 0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.68307622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12737831
PAW double counting = 5750.21601452 -5688.61938201
entropy T*S EENTRO = 0.01840690
eigenvalues EBANDS = -564.46338648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44202198 eV
energy without entropy = -89.46042888 energy(sigma->0) = -89.44815761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2938161E-04 (-0.3897407E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0274343 magnetization
Broyden mixing:
rms(total) = 0.17492E-03 rms(broyden)= 0.17484E-03
rms(prec ) = 0.23427E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.8689 4.6546 2.7184 2.7184 1.7239 1.7239 1.1278 1.1278 1.1315 1.1315
1.1319 1.1319 0.9727 0.9727 0.8713 0.9307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.67706565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12709538
PAW double counting = 5750.11828256 -5688.52155032
entropy T*S EENTRO = 0.01840051
eigenvalues EBANDS = -564.46923683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44205136 eV
energy without entropy = -89.46045186 energy(sigma->0) = -89.44818486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9514990E-05 (-0.1711042E-06)
number of electron 49.9999905 magnetization
augmentation part 2.0274343 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1199.32687180
-Hartree energ DENC = -3167.67614387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.12697208
PAW double counting = 5750.16709859 -5688.57029950
entropy T*S EENTRO = 0.01840885
eigenvalues EBANDS = -564.47012001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.44206087 eV
energy without entropy = -89.46046972 energy(sigma->0) = -89.44819715
--------------------------------------------------------------------------------------------------------
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 -79.7554 2 -79.5484 3 -79.6131 4 -79.4594 5 -93.1137
6 -93.0511 7 -93.0405 8 -93.3778 9 -39.5352 10 -39.6605
11 -39.6150 12 -39.7625 13 -39.8556 14 -39.5534 15 -41.7081
16 -39.4916 17 -39.6761 18 -41.8501
E-fermi : -5.6084 XC(G=0): -2.5414 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2799 2.00000
2 -23.7183 2.00000
3 -23.6626 2.00000
4 -23.0902 2.00000
5 -14.2465 2.00000
6 -13.5113 2.00000
7 -12.6824 2.00000
8 -11.4627 2.00000
9 -10.6133 2.00000
10 -10.1243 2.00000
11 -9.7949 2.00000
12 -9.3955 2.00000
13 -9.0647 2.00000
14 -8.6493 2.00000
15 -8.4842 2.00000
16 -8.2210 2.00000
17 -7.9374 2.00000
18 -7.7445 2.00000
19 -7.3301 2.00000
20 -7.0428 2.00000
21 -6.6747 2.00000
22 -6.4318 2.00000
23 -6.3176 2.00001
24 -5.9746 2.02653
25 -5.7651 1.97158
26 -0.2799 0.00000
27 0.0664 0.00000
28 0.4320 0.00000
29 0.5288 0.00000
30 0.7862 0.00000
31 1.0290 0.00000
32 1.3709 0.00000
33 1.5870 0.00000
34 1.6895 0.00000
35 1.8496 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2805 2.00000
2 -23.7187 2.00000
3 -23.6630 2.00000
4 -23.0908 2.00000
5 -14.2466 2.00000
6 -13.5116 2.00000
7 -12.6828 2.00000
8 -11.4628 2.00000
9 -10.6134 2.00000
10 -10.1246 2.00000
11 -9.7954 2.00000
12 -9.3940 2.00000
13 -9.0696 2.00000
14 -8.6508 2.00000
15 -8.4847 2.00000
16 -8.2185 2.00000
17 -7.9384 2.00000
18 -7.7452 2.00000
19 -7.3302 2.00000
20 -7.0439 2.00000
21 -6.6754 2.00000
22 -6.4342 2.00000
23 -6.3175 2.00001
24 -5.9751 2.02634
25 -5.7667 1.97577
26 -0.2682 0.00000
27 0.1228 0.00000
28 0.3969 0.00000
29 0.6678 0.00000
30 0.7821 0.00000
31 0.9979 0.00000
32 1.2270 0.00000
33 1.6380 0.00000
34 1.6577 0.00000
35 1.7421 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.7189 2.00000
3 -23.6631 2.00000
4 -23.0907 2.00000
5 -14.2446 2.00000
6 -13.5155 2.00000
7 -12.6834 2.00000
8 -11.4572 2.00000
9 -10.6096 2.00000
10 -10.1312 2.00000
11 -9.7960 2.00000
12 -9.4044 2.00000
13 -9.0636 2.00000
14 -8.6538 2.00000
15 -8.4749 2.00000
16 -8.2131 2.00000
17 -7.9416 2.00000
18 -7.7454 2.00000
19 -7.3333 2.00000
20 -7.0453 2.00000
21 -6.6733 2.00000
22 -6.4312 2.00000
23 -6.3233 2.00001
24 -5.9772 2.02556
25 -5.7651 1.97152
26 -0.2528 0.00000
27 0.2149 0.00000
28 0.4368 0.00000
29 0.5991 0.00000
30 0.8236 0.00000
31 0.9669 0.00000
32 1.0929 0.00000
33 1.3674 0.00000
34 1.7406 0.00000
35 1.8162 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7188 2.00000
3 -23.6631 2.00000
4 -23.0907 2.00000
5 -14.2467 2.00000
6 -13.5115 2.00000
7 -12.6827 2.00000
8 -11.4631 2.00000
9 -10.6137 2.00000
10 -10.1246 2.00000
11 -9.7956 2.00000
12 -9.3959 2.00000
13 -9.0649 2.00000
14 -8.6501 2.00000
15 -8.4847 2.00000
16 -8.2214 2.00000
17 -7.9382 2.00000
18 -7.7451 2.00000
19 -7.3307 2.00000
20 -7.0437 2.00000
21 -6.6753 2.00000
22 -6.4310 2.00000
23 -6.3197 2.00001
24 -5.9759 2.02603
25 -5.7666 1.97558
26 -0.2839 0.00000
27 0.1211 0.00000
28 0.5310 0.00000
29 0.5666 0.00000
30 0.6740 0.00000
31 0.9207 0.00000
32 1.3437 0.00000
33 1.5572 0.00000
34 1.6438 0.00000
35 1.8201 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7189 2.00000
3 -23.6631 2.00000
4 -23.0906 2.00000
5 -14.2444 2.00000
6 -13.5155 2.00000
7 -12.6834 2.00000
8 -11.4570 2.00000
9 -10.6094 2.00000
10 -10.1310 2.00000
11 -9.7960 2.00000
12 -9.4025 2.00000
13 -9.0681 2.00000
14 -8.6549 2.00000
15 -8.4748 2.00000
16 -8.2102 2.00000
17 -7.9419 2.00000
18 -7.7450 2.00000
19 -7.3327 2.00000
20 -7.0453 2.00000
21 -6.6732 2.00000
22 -6.4328 2.00000
23 -6.3227 2.00001
24 -5.9771 2.02561
25 -5.7656 1.97286
26 -0.2505 0.00000
27 0.3447 0.00000
28 0.3882 0.00000
29 0.6624 0.00000
30 0.8149 0.00000
31 1.0270 0.00000
32 1.2166 0.00000
33 1.3470 0.00000
34 1.4212 0.00000
35 1.7019 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2803 2.00000
2 -23.7190 2.00000
3 -23.6631 2.00000
4 -23.0906 2.00000
5 -14.2446 2.00000
6 -13.5154 2.00000
7 -12.6834 2.00000
8 -11.4573 2.00000
9 -10.6096 2.00000
10 -10.1310 2.00000
11 -9.7963 2.00000
12 -9.4043 2.00000
13 -9.0635 2.00000
14 -8.6540 2.00000
15 -8.4749 2.00000
16 -8.2130 2.00000
17 -7.9416 2.00000
18 -7.7450 2.00000
19 -7.3331 2.00000
20 -7.0451 2.00000
21 -6.6732 2.00000
22 -6.4298 2.00000
23 -6.3245 2.00001
24 -5.9779 2.02534
25 -5.7659 1.97360
26 -0.2697 0.00000
27 0.2784 0.00000
28 0.5680 0.00000
29 0.5902 0.00000
30 0.8178 0.00000
31 0.8781 0.00000
32 1.1295 0.00000
33 1.2909 0.00000
34 1.6175 0.00000
35 1.6791 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2804 2.00000
2 -23.7187 2.00000
3 -23.6630 2.00000
4 -23.0907 2.00000
5 -14.2466 2.00000
6 -13.5115 2.00000
7 -12.6827 2.00000
8 -11.4629 2.00000
9 -10.6134 2.00000
10 -10.1245 2.00000
11 -9.7956 2.00000
12 -9.3939 2.00000
13 -9.0696 2.00000
14 -8.6510 2.00000
15 -8.4847 2.00000
16 -8.2184 2.00000
17 -7.9383 2.00000
18 -7.7448 2.00000
19 -7.3302 2.00000
20 -7.0438 2.00000
21 -6.6753 2.00000
22 -6.4324 2.00000
23 -6.3187 2.00001
24 -5.9758 2.02607
25 -5.7675 1.97783
26 -0.2852 -0.00000
27 0.1553 0.00000
28 0.4785 0.00000
29 0.7014 0.00000
30 0.8110 0.00000
31 0.9427 0.00000
32 1.3122 0.00000
33 1.4475 0.00000
34 1.5734 0.00000
35 1.6838 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2801 2.00000
2 -23.7184 2.00000
3 -23.6626 2.00000
4 -23.0903 2.00000
5 -14.2443 2.00000
6 -13.5153 2.00000
7 -12.6833 2.00000
8 -11.4567 2.00000
9 -10.6089 2.00000
10 -10.1307 2.00000
11 -9.7960 2.00000
12 -9.4020 2.00000
13 -9.0678 2.00000
14 -8.6545 2.00000
15 -8.4744 2.00000
16 -8.2095 2.00000
17 -7.9415 2.00000
18 -7.7443 2.00000
19 -7.3320 2.00000
20 -7.0447 2.00000
21 -6.6727 2.00000
22 -6.4307 2.00000
23 -6.3229 2.00001
24 -5.9771 2.02562
25 -5.7661 1.97414
26 -0.2733 0.00000
27 0.3878 0.00000
28 0.4501 0.00000
29 0.6793 0.00000
30 0.8884 0.00000
31 0.9802 0.00000
32 1.2815 0.00000
33 1.3780 0.00000
34 1.4735 0.00000
35 1.5425 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.692 -16.777 -0.024 -0.027 0.001 0.030 0.034 -0.001
-16.777 20.587 0.030 0.034 -0.001 -0.038 -0.043 0.002
-0.024 0.030 -10.261 0.008 -0.054 12.677 -0.011 0.072
-0.027 0.034 0.008 -10.247 0.043 -0.011 12.658 -0.057
0.001 -0.001 -0.054 0.043 -10.374 0.072 -0.057 12.827
0.030 -0.038 12.677 -0.011 0.072 -15.582 0.015 -0.096
0.034 -0.043 -0.011 12.658 -0.057 0.015 -15.555 0.077
-0.001 0.002 0.072 -0.057 12.827 -0.096 0.077 -15.783
total augmentation occupancy for first ion, spin component: 1
3.026 0.582 0.083 0.091 -0.003 0.034 0.037 -0.001
0.582 0.141 0.077 0.087 -0.005 0.015 0.017 -0.001
0.083 0.077 2.281 -0.031 0.125 0.283 -0.014 0.076
0.091 0.087 -0.031 2.259 -0.070 -0.014 0.265 -0.055
-0.003 -0.005 0.125 -0.070 2.502 0.076 -0.055 0.436
0.034 0.015 0.283 -0.014 0.076 0.040 -0.005 0.022
0.037 0.017 -0.014 0.265 -0.055 -0.005 0.036 -0.015
-0.001 -0.001 0.076 -0.055 0.436 0.022 -0.015 0.084
------------------------ 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 729.74961 1081.52264 -611.94758 62.10060 -33.00770 -488.17707
Hartree 1304.17638 1577.67780 285.83021 33.76464 -29.81671 -317.25135
E(xc) -204.21365 -204.01777 -205.17648 0.01936 -0.01917 -0.36850
Local -2602.26148 -3224.03615 -268.19429 -93.32720 66.50888 792.99138
n-local 16.54998 13.36037 16.78954 0.84236 -0.64683 -0.17666
augment 6.69655 7.27185 7.69712 -0.19267 -0.18217 0.43457
Kinetic 736.30528 743.46350 765.61547 -4.62600 -4.67956 13.76262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4642735 2.7753003 -1.8529366 -1.4189113 -1.8432558 1.2149867
in kB -8.7547351 4.4465233 -2.9687331 -2.2733475 -2.9532227 1.9466241
external PRESSURE = -2.4256483 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.177E+03 0.926E+02 0.452E+02 -.187E+03 -.104E+03 -.625E+00 0.960E+01 0.111E+02 0.834E-04 -.250E-03 -.331E-04
-.205E+03 -.723E+02 -.107E+03 0.219E+03 0.795E+02 0.133E+03 -.143E+02 -.726E+01 -.256E+02 0.150E-03 0.113E-03 0.230E-03
0.197E+03 0.853E+02 -.107E+03 -.218E+03 -.922E+02 0.114E+03 0.217E+02 0.719E+01 -.741E+01 -.528E-03 -.191E-03 0.415E-03
0.130E+03 -.133E+03 0.712E+02 -.142E+03 0.138E+03 -.905E+02 0.124E+02 -.480E+01 0.194E+02 0.136E-03 0.265E-03 0.136E-03
0.769E+02 0.162E+03 0.292E-01 -.781E+02 -.167E+03 0.716E+00 0.918E+00 0.448E+01 -.492E+00 -.409E-03 -.155E-03 0.288E-03
-.172E+03 0.827E+02 0.710E+02 0.174E+03 -.820E+02 -.723E+02 -.207E+01 -.761E+00 0.131E+01 0.388E-03 0.186E-03 -.228E-04
0.951E+02 -.834E+02 -.159E+03 -.924E+02 0.856E+02 0.162E+03 -.253E+01 -.283E+01 -.257E+01 0.102E-04 -.309E-04 0.146E-03
-.578E+02 -.149E+03 0.815E+02 0.639E+02 0.147E+03 -.892E+02 -.653E+01 0.140E+01 0.722E+01 -.405E-04 0.109E-03 0.262E-04
0.654E+00 0.415E+02 -.352E+02 -.118E+00 -.439E+02 0.377E+02 -.472E+00 0.206E+01 -.241E+01 -.172E-04 -.108E-03 0.768E-04
0.318E+02 0.304E+02 0.337E+02 -.337E+02 -.315E+02 -.360E+02 0.170E+01 0.125E+01 0.240E+01 -.306E-04 -.810E-04 -.497E-04
-.258E+02 0.384E+01 0.519E+02 0.264E+02 -.348E+01 -.551E+02 -.566E+00 -.597E+00 0.307E+01 0.507E-04 -.193E-05 -.122E-03
-.432E+02 0.275E+02 -.146E+02 0.456E+02 -.292E+02 0.162E+02 -.238E+01 0.157E+01 -.152E+01 0.854E-04 -.218E-04 0.410E-04
0.403E+02 -.245E+02 -.276E+02 -.430E+02 0.258E+02 0.284E+02 0.262E+01 -.132E+01 -.123E+01 -.354E-04 0.207E-04 0.965E-04
-.167E+02 -.160E+02 -.538E+02 0.192E+02 0.163E+02 0.564E+02 -.236E+01 -.603E+00 -.210E+01 0.407E-04 0.380E-04 0.106E-03
-.867E+01 -.501E+02 0.298E+01 0.110E+02 0.539E+02 -.215E+01 -.315E+01 -.287E+01 -.152E+01 0.377E-04 0.920E-04 -.596E-06
-.200E+01 -.123E+02 0.579E+02 0.160E+01 0.117E+02 -.613E+02 0.447E+00 0.253E+00 0.317E+01 0.176E-04 0.544E-04 -.110E-03
-.346E+02 -.407E+02 0.832E+01 0.361E+02 0.428E+02 -.778E+01 -.213E+01 -.202E+01 0.247E+00 -.296E-04 0.703E-04 -.405E-04
0.313E+02 -.362E+02 0.283E+02 -.348E+02 0.354E+02 -.297E+02 0.407E+01 0.197E+01 0.144E+01 -.123E-04 0.347E-04 -.248E-04
-----------------------------------------------------------------------------------------------
-.673E+01 -.672E+01 -.446E+01 0.000E+00 0.995E-13 -.675E-13 0.673E+01 0.672E+01 0.446E+01 -.103E-03 0.143E-03 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66608 2.64848 4.88400 -0.241287 -0.042377 0.060464
5.88702 4.94861 5.46177 -0.039133 -0.060055 -0.010323
2.37808 3.52372 6.29624 0.350569 0.234133 -0.048311
3.33798 5.74122 5.25479 0.848634 -0.026436 0.120382
3.21305 2.29050 5.55691 -0.204921 -0.132173 0.252837
6.07135 3.47285 4.75828 0.156640 -0.088855 -0.003735
2.69555 5.12261 6.62858 0.189446 -0.574346 0.053608
4.95999 6.10903 4.71944 -0.385782 -0.452273 -0.455939
3.43774 1.32362 6.65328 0.064044 -0.245179 0.053533
2.40919 1.71458 4.44853 -0.146309 0.083293 0.042087
6.34357 3.73260 3.31970 0.070508 -0.240075 -0.075582
7.16050 2.74502 5.45237 0.029922 -0.041250 0.012041
1.45148 5.74834 7.16223 -0.053972 -0.024276 -0.409591
3.76542 5.37042 7.61110 0.140909 -0.300673 0.509483
4.11038 7.72058 4.70739 -0.786553 0.974964 -0.690647
4.75309 5.95963 3.26392 0.045932 -0.332987 -0.219503
5.99265 7.22300 4.68848 -0.580219 0.101631 0.784567
3.46775 7.33037 4.44357 0.541572 1.166934 0.024630
-----------------------------------------------------------------------------------
total drift: -0.000743 -0.000890 -0.001046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.4420608723 eV
energy without entropy= -89.4604697197 energy(sigma->0) = -89.44819715
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.983 0.004 4.221
2 1.249 2.948 0.007 4.204
3 1.241 2.948 0.006 4.195
4 1.247 2.941 0.006 4.194
5 0.672 0.950 0.302 1.924
6 0.678 0.969 0.312 1.958
7 0.674 0.965 0.301 1.940
8 0.663 0.920 0.287 1.870
9 0.154 0.001 0.000 0.155
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.151
14 0.155 0.001 0.000 0.155
15 0.159 0.001 0.000 0.160
16 0.154 0.001 0.000 0.155
17 0.148 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.18 15.63 1.22 26.04
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.573
User time (sec): 156.761
System time (sec): 0.812
Elapsed time (sec): 157.966
Maximum memory used (kb): 887476.
Average memory used (kb): N/A
Minor page faults: 148346
Major page faults: 0
Voluntary context switches: 5329