iterations/neb0_image09_iter130_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 02:32:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.64
2 0.563 0.452 0.400- 6 1.64 8 1.65
3 0.326 0.352 0.677- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.338 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.352 0.573 0.796- 7 1.49
15 0.322 0.887 0.417- 18 0.75
16 0.475 0.677 0.330- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.301 0.853 0.481- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471788820 0.214807890 0.494085550
0.562917370 0.452183540 0.400329680
0.326441400 0.352417510 0.677102510
0.371115030 0.581722000 0.540396800
0.334887460 0.216134750 0.584606090
0.603839460 0.299281400 0.444427080
0.297619370 0.514161490 0.671153110
0.508461500 0.598718230 0.451698260
0.338336090 0.100017610 0.676770330
0.217706670 0.211018410 0.492811500
0.658947360 0.230417480 0.324997280
0.702670060 0.307205630 0.555981400
0.151699230 0.539084570 0.657133850
0.352149510 0.573390140 0.796234180
0.322260180 0.886745820 0.416599020
0.475350790 0.677320140 0.330422600
0.612576550 0.665063570 0.535726740
0.301319290 0.852827780 0.480581940
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)
0.47178882 0.21480789 0.49408555
0.56291737 0.45218354 0.40032968
0.32644140 0.35241751 0.67710251
0.37111503 0.58172200 0.54039680
0.33488746 0.21613475 0.58460609
0.60383946 0.29928140 0.44442708
0.29761937 0.51416149 0.67115311
0.50846150 0.59871823 0.45169826
0.33833609 0.10001761 0.67677033
0.21770667 0.21101841 0.49281150
0.65894736 0.23041748 0.32499728
0.70267006 0.30720563 0.55598140
0.15169923 0.53908457 0.65713385
0.35214951 0.57339014 0.79623418
0.32226018 0.88674582 0.41659902
0.47535079 0.67732014 0.33042260
0.61257655 0.66506357 0.53572674
0.30131929 0.85282778 0.48058194
position of ions in cartesian coordinates (Angst):
4.71788820 2.14807890 4.94085550
5.62917370 4.52183540 4.00329680
3.26441400 3.52417510 6.77102510
3.71115030 5.81722000 5.40396800
3.34887460 2.16134750 5.84606090
6.03839460 2.99281400 4.44427080
2.97619370 5.14161490 6.71153110
5.08461500 5.98718230 4.51698260
3.38336090 1.00017610 6.76770330
2.17706670 2.11018410 4.92811500
6.58947360 2.30417480 3.24997280
7.02670060 3.07205630 5.55981400
1.51699230 5.39084570 6.57133850
3.52149510 5.73390140 7.96234180
3.22260180 8.86745820 4.16599020
4.75350790 6.77320140 3.30422600
6.12576550 6.65063570 5.35726740
3.01319290 8.52827780 4.80581940
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4061 (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) : 0.3743565E+03 (-0.1428011E+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 = 1073.85768643
-Hartree energ DENC = -2865.50358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06533431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938043
eigenvalues EBANDS = -266.80714074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.35649353 eV
energy without entropy = 374.33711310 energy(sigma->0) = 374.35003339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719120E+03 (-0.3596176E+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 = 1073.85768643
-Hartree energ DENC = -2865.50358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06533431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357683
eigenvalues EBANDS = -638.70329333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44453734 eV
energy without entropy = 2.44096052 energy(sigma->0) = 2.44334507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913648E+02 (-0.9880034E+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 = 1073.85768643
-Hartree energ DENC = -2865.50358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06533431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439907
eigenvalues EBANDS = -737.85059091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69193799 eV
energy without entropy = -96.70633707 energy(sigma->0) = -96.69673768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537591E+01 (-0.4527999E+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 = 1073.85768643
-Hartree energ DENC = -2865.50358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06533431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857185
eigenvalues EBANDS = -742.39235504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22952935 eV
energy without entropy = -101.24810120 energy(sigma->0) = -101.23571997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8958625E-01 (-0.8954684E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6984399 magnetization
Broyden mixing:
rms(total) = 0.22670E+01 rms(broyden)= 0.22661E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -2865.50358489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06533431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824025
eigenvalues EBANDS = -742.48160970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31911560 eV
energy without entropy = -101.33735585 energy(sigma->0) = -101.32519568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8649482E+01 (-0.3087319E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1298297 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -2967.40964759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89436586
PAW double counting = 3153.58201862 -3091.97057543
entropy T*S EENTRO = 0.01723767
eigenvalues EBANDS = -637.27587059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66963385 eV
energy without entropy = -92.68687151 energy(sigma->0) = -92.67537973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8644066E+00 (-0.1706627E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0439960 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47953E+00
rms(prec ) = 0.58356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1126 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -2993.70806835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06660284
PAW double counting = 4865.49572425 -4804.00777587
entropy T*S EENTRO = 0.01531068
eigenvalues EBANDS = -612.15985845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80522727 eV
energy without entropy = -91.82053795 energy(sigma->0) = -91.81033083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764135E+00 (-0.5433808E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0627707 magnetization
Broyden mixing:
rms(total) = 0.16294E+00 rms(broyden)= 0.16293E+00
rms(prec ) = 0.22217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1941 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3009.37058741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36970509
PAW double counting = 5634.39751038 -5572.92032881
entropy T*S EENTRO = 0.01413160
eigenvalues EBANDS = -597.41208224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42881378 eV
energy without entropy = -91.44294537 energy(sigma->0) = -91.43352431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8200916E-01 (-0.1307544E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0650902 magnetization
Broyden mixing:
rms(total) = 0.42361E-01 rms(broyden)= 0.42340E-01
rms(prec ) = 0.85705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4408 1.0970 1.0970 1.6851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3025.14438161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37165154
PAW double counting = 5934.69340245 -5873.26856251
entropy T*S EENTRO = 0.01409914
eigenvalues EBANDS = -582.50585124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34680461 eV
energy without entropy = -91.36090375 energy(sigma->0) = -91.35150432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8745995E-02 (-0.4563362E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0543546 magnetization
Broyden mixing:
rms(total) = 0.30374E-01 rms(broyden)= 0.30362E-01
rms(prec ) = 0.53421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6495
2.4853 2.4853 0.9512 1.1628 1.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3035.10728306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76232840
PAW double counting = 5947.77887677 -5886.36939358
entropy T*S EENTRO = 0.01441906
eigenvalues EBANDS = -572.90984385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33805862 eV
energy without entropy = -91.35247768 energy(sigma->0) = -91.34286497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4415355E-02 (-0.1292931E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0617127 magnetization
Broyden mixing:
rms(total) = 0.14216E-01 rms(broyden)= 0.14208E-01
rms(prec ) = 0.29874E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6654
2.8137 1.9524 1.9524 0.9515 1.1613 1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3036.30292768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66642782
PAW double counting = 5866.11048154 -5804.65339314
entropy T*S EENTRO = 0.01436054
eigenvalues EBANDS = -571.67026068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34247397 eV
energy without entropy = -91.35683451 energy(sigma->0) = -91.34726082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2967658E-02 (-0.2952987E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0619886 magnetization
Broyden mixing:
rms(total) = 0.11038E-01 rms(broyden)= 0.11037E-01
rms(prec ) = 0.19265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7815
3.6217 2.5505 2.0080 0.9743 1.0183 1.1487 1.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3039.37372699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76868343
PAW double counting = 5883.99158613 -5822.53200907
entropy T*S EENTRO = 0.01432289
eigenvalues EBANDS = -568.70713566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34544163 eV
energy without entropy = -91.35976452 energy(sigma->0) = -91.35021593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3782477E-02 (-0.1448324E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0596068 magnetization
Broyden mixing:
rms(total) = 0.43867E-02 rms(broyden)= 0.43835E-02
rms(prec ) = 0.88397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8597
4.3636 2.5471 2.1683 1.4752 0.9500 1.0478 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3040.96822837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78269609
PAW double counting = 5884.32572703 -5822.86697546
entropy T*S EENTRO = 0.01436423
eigenvalues EBANDS = -567.12964525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34922411 eV
energy without entropy = -91.36358833 energy(sigma->0) = -91.35401218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3390076E-02 (-0.6428435E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0591743 magnetization
Broyden mixing:
rms(total) = 0.34528E-02 rms(broyden)= 0.34504E-02
rms(prec ) = 0.55951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9015
5.4141 2.6542 2.3259 1.4962 0.9171 1.0798 1.0798 1.0730 1.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.58195474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78902058
PAW double counting = 5890.55611736 -5829.09841853
entropy T*S EENTRO = 0.01440099
eigenvalues EBANDS = -566.52461747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35261418 eV
energy without entropy = -91.36701517 energy(sigma->0) = -91.35741451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1298268E-02 (-0.1316501E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0587516 magnetization
Broyden mixing:
rms(total) = 0.33658E-02 rms(broyden)= 0.33654E-02
rms(prec ) = 0.47805E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9858
6.1985 2.7921 2.3308 1.9665 1.2111 1.2111 0.9507 0.9507 1.1234 1.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.78160243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79409756
PAW double counting = 5892.10909046 -5830.65283626
entropy T*S EENTRO = 0.01438241
eigenvalues EBANDS = -566.32988182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35391245 eV
energy without entropy = -91.36829486 energy(sigma->0) = -91.35870659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1421779E-02 (-0.3599268E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0599093 magnetization
Broyden mixing:
rms(total) = 0.19674E-02 rms(broyden)= 0.19648E-02
rms(prec ) = 0.27414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0199
6.8826 3.2462 2.5491 1.9536 1.1588 1.1588 0.9531 0.9531 1.2513 1.0561
1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.62277974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77946253
PAW double counting = 5885.14943029 -5823.69048641
entropy T*S EENTRO = 0.01435383
eigenvalues EBANDS = -566.47815235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35533423 eV
energy without entropy = -91.36968806 energy(sigma->0) = -91.36011884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3209656E-03 (-0.6229701E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0598596 magnetization
Broyden mixing:
rms(total) = 0.11672E-02 rms(broyden)= 0.11668E-02
rms(prec ) = 0.15601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.0283 3.3937 2.5844 2.1730 1.5457 1.0882 1.0882 1.1273 1.1273 0.9140
0.9140 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.64515467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78034542
PAW double counting = 5886.54508452 -5825.08677584
entropy T*S EENTRO = 0.01437267
eigenvalues EBANDS = -566.45636492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35565520 eV
energy without entropy = -91.37002786 energy(sigma->0) = -91.36044608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2473827E-03 (-0.4300508E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0598390 magnetization
Broyden mixing:
rms(total) = 0.10877E-02 rms(broyden)= 0.10873E-02
rms(prec ) = 0.13559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.2526 4.0866 2.6059 2.4528 1.8021 1.1597 1.1597 1.0829 1.0829 0.9088
0.9088 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.59909121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77801568
PAW double counting = 5885.61402069 -5824.15542605
entropy T*S EENTRO = 0.01437681
eigenvalues EBANDS = -566.50063613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35590258 eV
energy without entropy = -91.37027939 energy(sigma->0) = -91.36069485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8432250E-04 (-0.9825471E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0596684 magnetization
Broyden mixing:
rms(total) = 0.53129E-03 rms(broyden)= 0.53114E-03
rms(prec ) = 0.69056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0306
7.5885 4.3261 2.7421 2.3968 1.8982 1.0335 1.0335 1.1566 1.1566 1.0934
1.0934 0.9445 0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.60887081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77904635
PAW double counting = 5886.58576662 -5825.12760756
entropy T*S EENTRO = 0.01437542
eigenvalues EBANDS = -566.49153453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35598690 eV
energy without entropy = -91.37036232 energy(sigma->0) = -91.36077871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3201168E-04 (-0.1125388E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0595607 magnetization
Broyden mixing:
rms(total) = 0.24990E-03 rms(broyden)= 0.24922E-03
rms(prec ) = 0.34173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.7741 4.5460 2.6642 2.6642 1.7923 1.6127 0.9924 0.9924 1.1479 1.1479
1.1188 1.1188 0.9132 0.9132 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.61751516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77978811
PAW double counting = 5886.84171047 -5825.38365174
entropy T*S EENTRO = 0.01436935
eigenvalues EBANDS = -566.48355756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35601891 eV
energy without entropy = -91.37038826 energy(sigma->0) = -91.36080870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1782006E-04 (-0.3394064E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0595724 magnetization
Broyden mixing:
rms(total) = 0.28527E-03 rms(broyden)= 0.28522E-03
rms(prec ) = 0.36047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.8794 4.7210 2.6964 2.6964 1.9408 1.7517 1.0237 1.0237 1.1955 1.1955
1.1097 1.1097 0.9323 0.9323 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.61097201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77940748
PAW double counting = 5886.84010718 -5825.38200030
entropy T*S EENTRO = 0.01436984
eigenvalues EBANDS = -566.48978655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35603673 eV
energy without entropy = -91.37040658 energy(sigma->0) = -91.36082668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5133452E-05 (-0.8219685E-07)
number of electron 50.0000032 magnetization
augmentation part 2.0595724 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.85768643
-Hartree energ DENC = -3041.61172160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77945717
PAW double counting = 5886.88962176 -5825.43150343
entropy T*S EENTRO = 0.01437107
eigenvalues EBANDS = -566.48910445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35604187 eV
energy without entropy = -91.37041293 energy(sigma->0) = -91.36083222
--------------------------------------------------------------------------------------------------------
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 -79.6972 2 -79.6971 3 -79.7300 4 -79.7378 5 -93.1420
6 -93.1381 7 -93.1648 8 -93.1461 9 -39.6859 10 -39.6641
11 -39.6955 12 -39.6391 13 -39.6998 14 -39.6998 15 -40.3826
16 -39.6744 17 -39.6732 18 -40.3920
E-fermi : -5.7282 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3188 2.00000
2 -23.7947 2.00000
3 -23.7897 2.00000
4 -23.2433 2.00000
5 -14.2776 2.00000
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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
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-16.764 20.570 0.052 0.026 -0.003 -0.065 -0.032 0.004
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-0.020 0.026 0.013 -10.256 0.065 -0.017 12.670 -0.087
0.003 -0.003 -0.037 0.065 -10.346 0.049 -0.087 12.789
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.069 -0.011 0.058 0.028 -0.004
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-0.004 -0.002 0.050 -0.089 0.411 0.014 -0.025 0.077
------------------------ 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 87.04338 1237.49932 -250.68713 -62.07111 -55.38065 -732.81950
Hartree 794.34668 1689.41367 557.85016 -48.08520 -36.16731 -473.84506
E(xc) -204.57793 -204.00190 -204.67167 -0.01868 -0.10509 -0.65324
Local -1461.75722 -3487.02608 -892.60109 110.13139 87.50054 1181.39157
n-local 15.16346 14.51179 14.93130 -0.11605 0.35388 0.82357
augment 7.62342 6.96534 7.88474 0.02562 0.05869 0.79340
Kinetic 751.61075 732.38800 756.49390 -0.08249 3.55695 24.18506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0144056 -2.7168111 -3.2667299 -0.2165220 -0.1829891 -0.1242029
in kB -4.8296123 -4.3528132 -5.2338806 -0.3469067 -0.2931810 -0.1989951
external PRESSURE = -4.8054354 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.186E+03 0.586E+02 0.364E+02 -.203E+03 -.669E+02 -.105E+01 0.167E+02 0.822E+01 -.551E-05 0.240E-03 0.275E-03
-.120E+03 -.423E+02 0.168E+03 0.123E+03 0.437E+02 -.187E+03 -.244E+01 -.132E+01 0.190E+02 0.174E-03 0.198E-03 -.534E-03
0.745E+02 0.563E+02 -.191E+03 -.704E+02 -.617E+02 0.210E+03 -.405E+01 0.535E+01 -.192E+02 -.395E-04 -.147E-04 0.563E-03
0.929E+02 -.156E+03 0.181E+02 -.106E+03 0.166E+03 -.265E+02 0.127E+02 -.981E+01 0.845E+01 -.142E-03 0.210E-03 -.188E-04
0.113E+03 0.140E+03 -.223E+02 -.116E+03 -.142E+03 0.223E+02 0.248E+01 0.243E+01 0.767E-01 -.725E-03 0.315E-03 0.804E-03
-.168E+03 0.787E+02 0.402E+02 0.171E+03 -.796E+02 -.401E+02 -.334E+01 0.877E+00 -.935E-01 0.559E-03 0.853E-03 -.383E-03
0.109E+03 -.903E+02 -.130E+03 -.111E+03 0.919E+02 0.132E+03 0.181E+01 -.154E+01 -.227E+01 0.205E-03 -.209E-03 -.978E-04
-.799E+02 -.153E+03 0.571E+02 0.815E+02 0.156E+03 -.578E+02 -.156E+01 -.298E+01 0.686E+00 -.151E-03 -.331E-03 -.696E-06
0.847E+01 0.407E+02 -.317E+02 -.839E+01 -.433E+02 0.338E+02 -.791E-01 0.252E+01 -.200E+01 -.622E-04 -.528E-04 0.767E-04
0.458E+02 0.162E+02 0.255E+02 -.482E+02 -.164E+02 -.275E+02 0.248E+01 0.120E+00 0.195E+01 -.827E-04 0.373E-05 0.304E-04
-.297E+02 0.258E+02 0.393E+02 0.309E+02 -.273E+02 -.418E+02 -.119E+01 0.149E+01 0.260E+01 0.668E-04 0.460E-05 -.949E-04
-.458E+02 0.720E+01 -.283E+02 0.478E+02 -.708E+01 0.306E+02 -.208E+01 -.169E+00 -.234E+01 0.749E-04 0.534E-04 0.458E-04
0.512E+02 -.152E+02 -.854E+01 -.543E+02 0.158E+02 0.823E+01 0.313E+01 -.537E+00 0.303E+00 -.260E-04 -.793E-05 0.458E-04
-.520E+01 -.246E+02 -.484E+02 0.637E+01 0.258E+02 0.511E+02 -.117E+01 -.127E+01 -.268E+01 0.107E-04 0.213E-04 0.466E-04
0.395E+01 -.128E+02 0.271E+02 -.260E+01 0.151E+02 -.313E+02 -.138E+01 -.224E+01 0.426E+01 0.308E-04 -.184E-04 0.303E-04
0.165E+01 -.323E+02 0.428E+02 -.236E+01 0.340E+02 -.454E+02 0.730E+00 -.171E+01 0.265E+01 0.129E-04 0.263E-04 -.437E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.218E+01 -.140E+01 -.176E+01 -.995E-05 0.800E-05 0.140E-04
0.175E+02 -.108E+01 -.114E+02 -.189E+02 -.113E+01 0.156E+02 0.140E+01 0.228E+01 -.424E+01 0.439E-04 0.640E-06 0.175E-04
-----------------------------------------------------------------------------------------------
-.426E+01 -.883E+01 -.136E+02 0.853E-13 0.127E-12 0.107E-13 0.422E+01 0.880E+01 0.136E+02 -.649E-04 0.130E-02 0.777E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71789 2.14808 4.94086 0.070660 0.030068 -0.022165
5.62917 4.52184 4.00330 -0.004681 0.056043 0.024339
3.26441 3.52418 6.77103 0.015274 -0.061777 -0.032529
3.71115 5.81722 5.40397 -0.037230 -0.017266 0.058350
3.34887 2.16135 5.84606 -0.028444 0.018466 0.046853
6.03839 2.99281 4.44427 -0.008858 -0.031898 0.008190
2.97619 5.14161 6.71153 0.000368 0.060909 -0.024738
5.08462 5.98718 4.51698 0.013926 -0.033641 -0.049135
3.38336 1.00018 6.76770 0.002441 -0.018210 0.024713
2.17707 2.11018 4.92812 0.002934 -0.001494 -0.007983
6.58947 2.30417 3.24997 -0.001854 0.008056 0.020053
7.02670 3.07206 5.55981 -0.011820 -0.042297 -0.013596
1.51699 5.39085 6.57134 -0.001763 -0.001025 -0.007251
3.52150 5.73390 7.96234 0.009876 -0.006679 -0.006107
3.22260 8.86746 4.16599 -0.033964 -0.001492 0.080927
4.75351 6.77320 3.30423 0.014893 0.014829 0.012724
6.12577 6.65064 5.35727 -0.011831 -0.039299 -0.031080
3.01319 8.52828 4.80582 0.010074 0.066707 -0.081566
-----------------------------------------------------------------------------------
total drift: -0.039722 -0.030869 0.000154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3560418664 eV
energy without entropy= -91.3704129329 energy(sigma->0) = -91.36083222
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.935
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.421
User time (sec): 157.625
System time (sec): 0.796
Elapsed time (sec): 158.600
Maximum memory used (kb): 892132.
Average memory used (kb): N/A
Minor page faults: 153669
Major page faults: 0
Voluntary context switches: 2076