./iterations/neb0_image09_iter24_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 2024.09.29 21:34:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.495- 6 1.64 5 1.64
2 0.559 0.451 0.401- 6 1.64 8 1.64
3 0.328 0.356 0.674- 5 1.64 7 1.64
4 0.369 0.587 0.537- 8 1.64 7 1.68
5 0.336 0.218 0.588- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.295 0.517 0.670- 14 1.48 13 1.48 3 1.64 4 1.68
8 0.507 0.599 0.449- 17 1.48 16 1.49 4 1.64 2 1.64
9 0.342 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.228 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.148 0.534 0.662- 7 1.48
14 0.346 0.573 0.797- 7 1.48
15 0.322 0.882 0.414- 18 0.72
16 0.488 0.675 0.323- 8 1.49
17 0.609 0.665 0.534- 8 1.48
18 0.307 0.856 0.479- 15 0.72
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)
0.471665950 0.214921850 0.494992420
0.558972490 0.450960740 0.400724120
0.328094130 0.356382360 0.674479180
0.368583320 0.586607920 0.536817970
0.336189950 0.217618400 0.587620040
0.603229720 0.298976800 0.444376370
0.294624680 0.516868030 0.670358250
0.506883230 0.599195560 0.449394200
0.342476210 0.104717550 0.684530290
0.217870140 0.207365750 0.496965600
0.658542380 0.227870910 0.326107650
0.703054450 0.306972930 0.554822600
0.147930480 0.533576590 0.661964380
0.345902960 0.572585630 0.797373220
0.322166320 0.881781810 0.414372810
0.488279910 0.674510490 0.322576370
0.608982790 0.665280690 0.534138310
0.306637070 0.856323930 0.479444220
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)
0.47166595 0.21492185 0.49499242
0.55897249 0.45096074 0.40072412
0.32809413 0.35638236 0.67447918
0.36858332 0.58660792 0.53681797
0.33618995 0.21761840 0.58762004
0.60322972 0.29897680 0.44437637
0.29462468 0.51686803 0.67035825
0.50688323 0.59919556 0.44939420
0.34247621 0.10471755 0.68453029
0.21787014 0.20736575 0.49696560
0.65854238 0.22787091 0.32610765
0.70305445 0.30697293 0.55482260
0.14793048 0.53357659 0.66196438
0.34590296 0.57258563 0.79737322
0.32216632 0.88178181 0.41437281
0.48827991 0.67451049 0.32257637
0.60898279 0.66528069 0.53413831
0.30663707 0.85632393 0.47944422
position of ions in cartesian coordinates (Angst):
4.71665950 2.14921850 4.94992420
5.58972490 4.50960740 4.00724120
3.28094130 3.56382360 6.74479180
3.68583320 5.86607920 5.36817970
3.36189950 2.17618400 5.87620040
6.03229720 2.98976800 4.44376370
2.94624680 5.16868030 6.70358250
5.06883230 5.99195560 4.49394200
3.42476210 1.04717550 6.84530290
2.17870140 2.07365750 4.96965600
6.58542380 2.27870910 3.26107650
7.03054450 3.06972930 5.54822600
1.47930480 5.33576590 6.61964380
3.45902960 5.72585630 7.97373220
3.22166320 8.81781810 4.14372810
4.88279910 6.74510490 3.22576370
6.08982790 6.65280690 5.34138310
3.06637070 8.56323930 4.79444220
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742909E+03 (-0.1428476E+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 = 1074.86073697
-Hartree energ DENC = -2866.02110146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06975836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01741936
eigenvalues EBANDS = -267.36068732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.29094390 eV
energy without entropy = 374.27352454 energy(sigma->0) = 374.28513745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3723351E+03 (-0.3597887E+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 = 1074.86073697
-Hartree energ DENC = -2866.02110146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06975836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00391316
eigenvalues EBANDS = -639.68223117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.95589386 eV
energy without entropy = 1.95198069 energy(sigma->0) = 1.95458947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9885664E+02 (-0.9853292E+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 = 1074.86073697
-Hartree energ DENC = -2866.02110146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06975836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01442736
eigenvalues EBANDS = -738.54938341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.90074419 eV
energy without entropy = -96.91517155 energy(sigma->0) = -96.90555331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4360927E+01 (-0.4351236E+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 = 1074.86073697
-Hartree energ DENC = -2866.02110146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06975836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826675
eigenvalues EBANDS = -742.91414995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26167133 eV
energy without entropy = -101.27993809 energy(sigma->0) = -101.26776025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8468540E-01 (-0.8464162E-01)
number of electron 49.9999967 magnetization
augmentation part 2.7023082 magnetization
Broyden mixing:
rms(total) = 0.22737E+01 rms(broyden)= 0.22728E+01
rms(prec ) = 0.27794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -2866.02110146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06975836
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794178
eigenvalues EBANDS = -742.99851038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34635674 eV
energy without entropy = -101.36429852 energy(sigma->0) = -101.35233733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8716397E+01 (-0.3092384E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1325391 magnetization
Broyden mixing:
rms(total) = 0.11951E+01 rms(broyden)= 0.11947E+01
rms(prec ) = 0.13292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -2968.16017309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92786792
PAW double counting = 3151.79330861 -3090.18444811
entropy T*S EENTRO = 0.01644153
eigenvalues EBANDS = -637.51884508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62996006 eV
energy without entropy = -92.64640159 energy(sigma->0) = -92.63544057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8991581E+00 (-0.1686249E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0479770 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47863E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
1.1025 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -2994.52229651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11948160
PAW double counting = 4864.37003370 -4802.88420195
entropy T*S EENTRO = 0.01452859
eigenvalues EBANDS = -612.32423556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73080197 eV
energy without entropy = -91.74533056 energy(sigma->0) = -91.73564483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3814854E+00 (-0.5345101E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0652688 magnetization
Broyden mixing:
rms(total) = 0.16476E+00 rms(broyden)= 0.16475E+00
rms(prec ) = 0.22417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
2.1994 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3010.48328145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44446036
PAW double counting = 5625.89885048 -5564.43027290
entropy T*S EENTRO = 0.01353755
eigenvalues EBANDS = -597.28849874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34931654 eV
energy without entropy = -91.36285410 energy(sigma->0) = -91.35382906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8334850E-01 (-0.1372677E-01)
number of electron 49.9999970 magnetization
augmentation part 2.0680187 magnetization
Broyden mixing:
rms(total) = 0.43142E-01 rms(broyden)= 0.43119E-01
rms(prec ) = 0.86492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
2.4071 1.0944 1.0944 1.7155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3026.33382517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45208807
PAW double counting = 5925.72533912 -5864.30874801
entropy T*S EENTRO = 0.01351124
eigenvalues EBANDS = -582.31022145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26596804 eV
energy without entropy = -91.27947928 energy(sigma->0) = -91.27047178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8671308E-02 (-0.4291250E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0577538 magnetization
Broyden mixing:
rms(total) = 0.29450E-01 rms(broyden)= 0.29439E-01
rms(prec ) = 0.53181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6414
2.4655 2.4655 0.9493 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3036.06750461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82571343
PAW double counting = 5930.64120068 -5869.23899464
entropy T*S EENTRO = 0.01377445
eigenvalues EBANDS = -572.92737420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25729673 eV
energy without entropy = -91.27107118 energy(sigma->0) = -91.26188821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4109727E-02 (-0.1191492E-02)
number of electron 49.9999970 magnetization
augmentation part 2.0644047 magnetization
Broyden mixing:
rms(total) = 0.13455E-01 rms(broyden)= 0.13447E-01
rms(prec ) = 0.29637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6284
2.7209 2.2671 1.5133 0.9452 1.1620 1.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3037.58707266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75147503
PAW double counting = 5857.18729009 -5795.73960093
entropy T*S EENTRO = 0.01373361
eigenvalues EBANDS = -571.38311976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26140646 eV
energy without entropy = -91.27514007 energy(sigma->0) = -91.26598433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3000121E-02 (-0.2389606E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0649847 magnetization
Broyden mixing:
rms(total) = 0.11067E-01 rms(broyden)= 0.11066E-01
rms(prec ) = 0.19910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7869
3.6230 2.4807 2.1225 1.1652 1.1652 0.9485 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3040.36420487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83824227
PAW double counting = 5869.21104661 -5807.76007267
entropy T*S EENTRO = 0.01373394
eigenvalues EBANDS = -568.69904003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26440658 eV
energy without entropy = -91.27814052 energy(sigma->0) = -91.26898456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4079891E-02 (-0.2164345E-03)
number of electron 49.9999970 magnetization
augmentation part 2.0619668 magnetization
Broyden mixing:
rms(total) = 0.47179E-02 rms(broyden)= 0.47128E-02
rms(prec ) = 0.91548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
4.0945 2.5347 2.1060 0.9455 1.1599 1.1422 1.1551 1.1551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.41071846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87239248
PAW double counting = 5875.35206035 -5813.90332135
entropy T*S EENTRO = 0.01378878
eigenvalues EBANDS = -566.68857645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26848647 eV
energy without entropy = -91.28227525 energy(sigma->0) = -91.27308273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3071458E-02 (-0.6716181E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0632374 magnetization
Broyden mixing:
rms(total) = 0.30827E-02 rms(broyden)= 0.30808E-02
rms(prec ) = 0.56334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9407
5.5604 2.6790 2.3811 1.5470 0.9292 1.0894 1.0894 1.0953 1.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.61136078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85756956
PAW double counting = 5872.72227929 -5811.27081943
entropy T*S EENTRO = 0.01380554
eigenvalues EBANDS = -566.47892027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27155793 eV
energy without entropy = -91.28536347 energy(sigma->0) = -91.27615977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1815031E-02 (-0.2810295E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0622656 magnetization
Broyden mixing:
rms(total) = 0.28045E-02 rms(broyden)= 0.28035E-02
rms(prec ) = 0.41782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
5.8588 2.6852 2.2589 1.8174 0.9522 0.9522 1.1240 1.1240 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.96833946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86706691
PAW double counting = 5878.10971617 -5816.66208905
entropy T*S EENTRO = 0.01381562
eigenvalues EBANDS = -566.12943132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27337296 eV
energy without entropy = -91.28718858 energy(sigma->0) = -91.27797816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9285509E-03 (-0.1589464E-04)
number of electron 49.9999970 magnetization
augmentation part 2.0626989 magnetization
Broyden mixing:
rms(total) = 0.11211E-02 rms(broyden)= 0.11195E-02
rms(prec ) = 0.21647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
6.8746 3.2061 2.5351 2.0423 1.2544 1.1677 1.1677 0.9406 0.9406 1.0380
1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.87212241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85782550
PAW double counting = 5873.58014979 -5812.13034402
entropy T*S EENTRO = 0.01380871
eigenvalues EBANDS = -566.21950724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27430151 eV
energy without entropy = -91.28811022 energy(sigma->0) = -91.27890441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.7442790E-03 (-0.7589636E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0628180 magnetization
Broyden mixing:
rms(total) = 0.14418E-02 rms(broyden)= 0.14417E-02
rms(prec ) = 0.18836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9780
7.0551 3.4013 2.5037 2.1552 1.6114 0.9938 0.9938 1.1390 1.1390 0.9397
0.9397 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.84505933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85529135
PAW double counting = 5873.22863845 -5811.77866522
entropy T*S EENTRO = 0.01380641
eigenvalues EBANDS = -566.24494563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27504579 eV
energy without entropy = -91.28885220 energy(sigma->0) = -91.27964793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1612455E-03 (-0.1917818E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0628474 magnetization
Broyden mixing:
rms(total) = 0.84194E-03 rms(broyden)= 0.84169E-03
rms(prec ) = 0.11027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0855
7.4317 4.1044 2.5757 2.5757 1.7052 1.0725 1.0725 1.1817 1.1817 1.3090
1.0167 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.82768195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85465715
PAW double counting = 5872.86590816 -5811.41572497
entropy T*S EENTRO = 0.01380902
eigenvalues EBANDS = -566.26206262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27520703 eV
energy without entropy = -91.28901606 energy(sigma->0) = -91.27981004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1551957E-03 (-0.4111889E-05)
number of electron 49.9999970 magnetization
augmentation part 2.0625405 magnetization
Broyden mixing:
rms(total) = 0.70170E-03 rms(broyden)= 0.70102E-03
rms(prec ) = 0.89411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0249
7.5838 4.4156 2.6479 2.4247 1.8400 1.0813 1.0813 1.1612 1.1612 1.2261
1.0162 1.0162 0.9250 0.7683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.84009464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85599671
PAW double counting = 5873.59639499 -5812.14660409
entropy T*S EENTRO = 0.01381595
eigenvalues EBANDS = -566.25075932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27536223 eV
energy without entropy = -91.28917818 energy(sigma->0) = -91.27996755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5976032E-05 (-0.2244800E-06)
number of electron 49.9999970 magnetization
augmentation part 2.0625405 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.86073697
-Hartree energ DENC = -3042.84176212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85612574
PAW double counting = 5873.66484803 -5812.21503111
entropy T*S EENTRO = 0.01381365
eigenvalues EBANDS = -566.24925056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27536821 eV
energy without entropy = -91.28918186 energy(sigma->0) = -91.27997276
--------------------------------------------------------------------------------------------------------
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 -79.6463 2 -79.6540 3 -79.7649 4 -79.7284 5 -93.1226
6 -93.0998 7 -93.2742 8 -93.1054 9 -39.6384 10 -39.6229
11 -39.6693 12 -39.6210 13 -39.8456 14 -39.8188 15 -40.6410
16 -39.6325 17 -39.6297 18 -40.6506
E-fermi : -5.7100 XC(G=0): -2.5899 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3044 2.00000
2 -23.7983 2.00000
3 -23.7356 2.00000
4 -23.2075 2.00000
5 -14.2734 2.00000
6 -13.0651 2.00000
7 -12.9995 2.00000
8 -11.0207 2.00000
9 -10.3211 2.00000
10 -9.6687 2.00000
11 -9.4307 2.00000
12 -9.2420 2.00000
13 -9.2146 2.00000
14 -9.0235 2.00000
15 -8.7785 2.00000
16 -8.4795 2.00000
17 -8.1348 2.00000
18 -7.6834 2.00000
19 -7.5632 2.00000
20 -7.1489 2.00000
21 -6.9219 2.00000
22 -6.8088 2.00000
23 -6.2433 2.00107
24 -6.1699 2.00540
25 -5.8733 1.98845
26 0.1926 0.00000
27 0.3695 0.00000
28 0.4801 0.00000
29 0.6217 0.00000
30 0.7128 0.00000
31 1.3015 0.00000
32 1.4297 0.00000
33 1.5165 0.00000
34 1.5704 0.00000
35 1.7937 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3048 2.00000
2 -23.7988 2.00000
3 -23.7361 2.00000
4 -23.2081 2.00000
5 -14.2736 2.00000
6 -13.0654 2.00000
7 -12.9999 2.00000
8 -11.0212 2.00000
9 -10.3194 2.00000
10 -9.6710 2.00000
11 -9.4306 2.00000
12 -9.2424 2.00000
13 -9.2159 2.00000
14 -9.0238 2.00000
15 -8.7784 2.00000
16 -8.4801 2.00000
17 -8.1355 2.00000
18 -7.6841 2.00000
19 -7.5642 2.00000
20 -7.1503 2.00000
21 -6.9232 2.00000
22 -6.8099 2.00000
23 -6.2387 2.00119
24 -6.1713 2.00526
25 -5.8804 2.00452
26 0.3167 0.00000
27 0.3291 0.00000
28 0.5942 0.00000
29 0.6527 0.00000
30 0.6938 0.00000
31 0.9270 0.00000
32 1.4608 0.00000
33 1.5557 0.00000
34 1.6732 0.00000
35 1.7356 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3048 2.00000
2 -23.7987 2.00000
3 -23.7362 2.00000
4 -23.2080 2.00000
5 -14.2731 2.00000
6 -13.0655 2.00000
7 -13.0014 2.00000
8 -11.0196 2.00000
9 -10.2981 2.00000
10 -9.6418 2.00000
11 -9.5406 2.00000
12 -9.2828 2.00000
13 -9.2007 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.753 -0.041 -0.021 0.002 0.052 0.026 -0.002
-16.753 20.556 0.052 0.026 -0.002 -0.066 -0.033 0.003
-0.041 0.052 -10.237 0.013 -0.036 12.644 -0.017 0.048
-0.021 0.026 0.013 -10.247 0.066 -0.017 12.657 -0.088
0.002 -0.002 -0.036 0.066 -10.334 0.048 -0.088 12.773
0.052 -0.066 12.644 -0.017 0.048 -15.536 0.023 -0.065
0.026 -0.033 -0.017 12.657 -0.088 0.023 -15.552 0.119
-0.002 0.003 0.048 -0.088 12.773 -0.065 0.119 -15.708
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.145 0.070 -0.007 0.059 0.028 -0.003
0.576 0.141 0.133 0.067 -0.006 0.027 0.013 -0.001
0.145 0.133 2.267 -0.029 0.072 0.278 -0.018 0.050
0.070 0.067 -0.029 2.304 -0.129 -0.018 0.295 -0.090
-0.007 -0.006 0.072 -0.129 2.460 0.050 -0.090 0.410
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0.028 0.013 -0.018 0.295 -0.090 -0.005 0.044 -0.025
-0.003 -0.001 0.050 -0.090 0.410 0.014 -0.025 0.076
------------------------ 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 78.05396 1248.24381 -251.43917 -82.56965 -59.04955 -733.57986
Hartree 786.35997 1698.63531 557.82926 -58.93938 -41.97261 -474.64230
E(xc) -204.68344 -204.08780 -204.74269 -0.05513 -0.12366 -0.64282
Local -1444.93066 -3507.09118 -891.06023 140.02777 97.33694 1183.70129
n-local 14.96697 13.87535 14.56747 0.09584 0.89778 0.42082
augment 7.64250 7.04318 7.87899 0.05424 0.01483 0.80684
Kinetic 752.23764 733.85225 755.87213 0.96960 3.23368 24.73118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8200112 -1.9960109 -3.5611957 -0.4167050 0.3374159 0.7951445
in kB -4.5181579 -3.1979634 -5.7056670 -0.6676353 0.5406001 1.2739625
external PRESSURE = -4.4739295 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.189E+03 0.574E+02 0.351E+02 -.205E+03 -.659E+02 -.700E+00 0.167E+02 0.848E+01 -.414E-04 -.179E-02 -.935E-03
-.116E+03 -.396E+02 0.167E+03 0.118E+03 0.407E+02 -.186E+03 -.109E+01 -.114E+01 0.186E+02 -.200E-03 -.186E-03 -.869E-05
0.712E+02 0.517E+02 -.188E+03 -.662E+02 -.561E+02 0.206E+03 -.499E+01 0.441E+01 -.181E+02 0.697E-03 -.134E-03 0.117E-02
0.983E+02 -.157E+03 0.184E+02 -.112E+03 0.167E+03 -.255E+02 0.131E+02 -.101E+02 0.785E+01 0.927E-04 0.431E-03 0.229E-03
0.113E+03 0.143E+03 -.273E+02 -.115E+03 -.145E+03 0.274E+02 0.229E+01 0.193E+01 -.190E+00 0.202E-02 0.375E-03 -.769E-03
-.170E+03 0.776E+02 0.417E+02 0.173E+03 -.787E+02 -.413E+02 -.309E+01 0.100E+01 -.339E+00 -.172E-02 -.238E-02 0.935E-03
0.109E+03 -.950E+02 -.123E+03 -.111E+03 0.953E+02 0.127E+03 0.280E+01 -.194E+00 -.423E+01 0.227E-03 -.778E-03 0.412E-03
-.790E+02 -.152E+03 0.589E+02 0.817E+02 0.154E+03 -.595E+02 -.251E+01 -.293E+01 0.409E+00 -.276E-03 0.110E-02 0.357E-03
0.745E+01 0.400E+02 -.333E+02 -.732E+01 -.424E+02 0.353E+02 -.142E+00 0.241E+01 -.207E+01 0.499E-04 -.151E-03 -.435E-05
0.458E+02 0.174E+02 0.244E+02 -.482E+02 -.176E+02 -.263E+02 0.247E+01 0.228E+00 0.191E+01 0.367E-04 -.578E-04 -.669E-04
-.298E+02 0.260E+02 0.389E+02 0.310E+02 -.275E+02 -.414E+02 -.119E+01 0.155E+01 0.255E+01 -.260E-05 -.253E-03 -.144E-03
-.460E+02 0.700E+01 -.279E+02 0.481E+02 -.684E+01 0.302E+02 -.211E+01 -.162E+00 -.232E+01 0.118E-04 -.657E-04 0.174E-03
0.513E+02 -.136E+02 -.970E+01 -.546E+02 0.140E+02 0.936E+01 0.322E+01 -.333E+00 0.144E+00 -.146E-03 -.108E-04 0.150E-03
-.421E+01 -.241E+02 -.486E+02 0.546E+01 0.255E+02 0.515E+02 -.110E+01 -.118E+01 -.281E+01 0.326E-04 0.746E-04 0.141E-03
0.510E+01 -.124E+02 0.293E+02 -.361E+01 0.149E+02 -.356E+02 -.120E+01 -.197E+01 0.507E+01 0.190E-03 0.106E-03 -.461E-04
-.189E+01 -.316E+02 0.434E+02 0.131E+01 0.333E+02 -.460E+02 0.341E+00 -.160E+01 0.276E+01 0.301E-04 0.246E-03 -.145E-03
-.397E+02 -.323E+02 -.193E+02 0.420E+02 0.338E+02 0.213E+02 -.219E+01 -.144E+01 -.181E+01 -.107E-04 0.136E-03 0.983E-04
0.160E+02 -.280E+01 -.133E+02 -.176E+02 0.335E+00 0.196E+02 0.122E+01 0.200E+01 -.506E+01 0.144E-03 0.432E-04 0.147E-03
-----------------------------------------------------------------------------------------------
-.511E+01 -.919E+01 -.108E+02 -.497E-13 0.315E-13 -.249E-13 0.511E+01 0.919E+01 0.108E+02 0.113E-02 -.329E-02 0.169E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71666 2.14922 4.94992 -0.004027 -0.091405 0.033136
5.58972 4.50961 4.00724 0.109586 -0.045529 0.030429
3.28094 3.56382 6.74479 0.021386 0.024323 0.082709
3.68583 5.86608 5.36818 -0.604049 -0.245750 0.697236
3.36190 2.17618 5.87620 -0.025558 -0.251707 -0.096809
6.03230 2.98977 4.44376 -0.028140 -0.025892 -0.001575
2.94625 5.16868 6.70358 0.427254 0.119786 -0.629800
5.06883 5.99196 4.49394 0.173239 -0.079766 -0.207865
3.42476 1.04718 6.84530 -0.010973 0.046528 -0.050787
2.17870 2.07366 4.96966 0.049047 0.002975 0.060531
6.58542 2.27871 3.26108 -0.027132 0.076999 0.004715
7.03054 3.06973 5.54823 0.005674 -0.001223 0.014563
1.47930 5.33577 6.61964 -0.106388 0.155231 -0.192573
3.45903 5.72586 7.97373 0.146013 0.183740 0.020053
3.22166 8.81782 4.14373 0.284218 0.525526 -1.224155
4.88280 6.74510 3.22576 -0.243147 0.050910 0.131035
6.08983 6.65281 5.34138 0.139167 0.010564 0.110380
3.06637 8.56324 4.79444 -0.306172 -0.455310 1.218778
-----------------------------------------------------------------------------------
total drift: -0.005412 -0.011656 -0.016328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2753682062 eV
energy without entropy= -91.2891818557 energy(sigma->0) = -91.27997276
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.977 0.005 4.219
4 1.235 2.962 0.005 4.202
5 0.672 0.957 0.308 1.938
6 0.671 0.958 0.307 1.937
7 0.672 0.947 0.294 1.914
8 0.672 0.958 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.164 0.001 0.000 0.166
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.164 0.001 0.000 0.166
--------------------------------------------------
tot 9.18 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 149.870
User time (sec): 149.154
System time (sec): 0.716
Elapsed time (sec): 150.001
Maximum memory used (kb): 891856.
Average memory used (kb): N/A
Minor page faults: 145385
Major page faults: 0
Voluntary context switches: 2039