./iterations/neb0_image04_iter92_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 00:46:06
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.233 0.488- 5 1.64 6 1.65
2 0.517 0.485 0.403- 6 1.64 8 1.66
3 0.323 0.358 0.680- 7 1.64 5 1.65
4 0.343 0.604 0.578- 18 0.97 7 1.65
5 0.330 0.229 0.577- 10 1.48 9 1.49 1 1.64 3 1.65
6 0.584 0.339 0.440- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.279 0.515 0.701- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.527 0.650 0.402- 16 1.48 17 1.48 15 1.51 2 1.66
9 0.329 0.105 0.660- 5 1.49
10 0.213 0.234 0.485- 5 1.48
11 0.648 0.283 0.318- 6 1.49
12 0.682 0.351 0.551- 6 1.49
13 0.131 0.532 0.695- 7 1.49
14 0.340 0.561 0.828- 7 1.48
15 0.401 0.733 0.393- 8 1.51
16 0.592 0.682 0.272- 8 1.48
17 0.605 0.699 0.518- 8 1.48
18 0.298 0.682 0.542- 4 0.97
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)
0.467154870 0.232943560 0.488210740
0.516584130 0.484565120 0.403417720
0.322974580 0.357802790 0.680260600
0.342979470 0.604293350 0.577869280
0.329638560 0.229134100 0.577440330
0.583532630 0.339166380 0.439669290
0.279276710 0.514504060 0.700522670
0.527122730 0.650258870 0.401718730
0.329105640 0.105301250 0.659837170
0.213397770 0.233857070 0.485195690
0.647557670 0.282953720 0.317501350
0.682301760 0.350517410 0.551291170
0.131246020 0.531554770 0.694807750
0.340338400 0.560819010 0.827573230
0.401059100 0.732532540 0.392859340
0.592487630 0.681632060 0.272343950
0.604971310 0.698545300 0.518408290
0.298357130 0.682136610 0.542130680
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)
0.46715487 0.23294356 0.48821074
0.51658413 0.48456512 0.40341772
0.32297458 0.35780279 0.68026060
0.34297947 0.60429335 0.57786928
0.32963856 0.22913410 0.57744033
0.58353263 0.33916638 0.43966929
0.27927671 0.51450406 0.70052267
0.52712273 0.65025887 0.40171873
0.32910564 0.10530125 0.65983717
0.21339777 0.23385707 0.48519569
0.64755767 0.28295372 0.31750135
0.68230176 0.35051741 0.55129117
0.13124602 0.53155477 0.69480775
0.34033840 0.56081901 0.82757323
0.40105910 0.73253254 0.39285934
0.59248763 0.68163206 0.27234395
0.60497131 0.69854530 0.51840829
0.29835713 0.68213661 0.54213068
position of ions in cartesian coordinates (Angst):
4.67154870 2.32943560 4.88210740
5.16584130 4.84565120 4.03417720
3.22974580 3.57802790 6.80260600
3.42979470 6.04293350 5.77869280
3.29638560 2.29134100 5.77440330
5.83532630 3.39166380 4.39669290
2.79276710 5.14504060 7.00522670
5.27122730 6.50258870 4.01718730
3.29105640 1.05301250 6.59837170
2.13397770 2.33857070 4.85195690
6.47557670 2.82953720 3.17501350
6.82301760 3.50517410 5.51291170
1.31246020 5.31554770 6.94807750
3.40338400 5.60819010 8.27573230
4.01059100 7.32532540 3.92859340
5.92487630 6.81632060 2.72343950
6.04971310 6.98545300 5.18408290
2.98357130 6.82136610 5.42130680
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705461E+03 (-0.1431424E+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 = 1051.52047972
-Hartree energ DENC = -2844.42020967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23521594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00269308
eigenvalues EBANDS = -269.51155539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.54605550 eV
energy without entropy = 370.54874859 energy(sigma->0) = 370.54695320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3661398E+03 (-0.3533451E+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 = 1051.52047972
-Hartree energ DENC = -2844.42020967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23521594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00409582
eigenvalues EBANDS = -635.65818975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.40621005 eV
energy without entropy = 4.40211423 energy(sigma->0) = 4.40484478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9992813E+02 (-0.9961468E+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 = 1051.52047972
-Hartree energ DENC = -2844.42020967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23521594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02544083
eigenvalues EBANDS = -735.60766459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.52191978 eV
energy without entropy = -95.54736061 energy(sigma->0) = -95.53040005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4302949E+01 (-0.4292703E+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 = 1051.52047972
-Hartree energ DENC = -2844.42020967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23521594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03782437
eigenvalues EBANDS = -739.92299747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82486912 eV
energy without entropy = -99.86269349 energy(sigma->0) = -99.83747725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8209436E-01 (-0.8206143E-01)
number of electron 49.9999967 magnetization
augmentation part 2.6698428 magnetization
Broyden mixing:
rms(total) = 0.22162E+01 rms(broyden)= 0.22152E+01
rms(prec ) = 0.27242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -2844.42020967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23521594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03710616
eigenvalues EBANDS = -740.00437361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90696348 eV
energy without entropy = -99.94406964 energy(sigma->0) = -99.91933220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8497473E+01 (-0.2999288E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1162202 magnetization
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11590E+01
rms(prec ) = 0.12956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -2946.69403644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87207190
PAW double counting = 3098.14322576 -3036.54459724
entropy T*S EENTRO = 0.02225160
eigenvalues EBANDS = -634.36403721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40949072 eV
energy without entropy = -91.43174232 energy(sigma->0) = -91.41690792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8492135E+00 (-0.1754947E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0285060 magnetization
Broyden mixing:
rms(total) = 0.47923E+00 rms(broyden)= 0.47916E+00
rms(prec ) = 0.58838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1293 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -2973.67049711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97843811
PAW double counting = 4717.59695594 -4656.12223333
entropy T*S EENTRO = 0.01947033
eigenvalues EBANDS = -608.51804206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56027721 eV
energy without entropy = -90.57974754 energy(sigma->0) = -90.56676732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3976211E+00 (-0.5575879E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0502833 magnetization
Broyden mixing:
rms(total) = 0.16503E+00 rms(broyden)= 0.16501E+00
rms(prec ) = 0.23042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1871 1.1066 1.1066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -2989.29236929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.22342367
PAW double counting = 5427.76868373 -5366.29989456
entropy T*S EENTRO = 0.01719175
eigenvalues EBANDS = -593.73532236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16265615 eV
energy without entropy = -90.17984790 energy(sigma->0) = -90.16838673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9530622E-01 (-0.1345253E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0537459 magnetization
Broyden mixing:
rms(total) = 0.43785E-01 rms(broyden)= 0.43762E-01
rms(prec ) = 0.91672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.4031 1.1066 1.1066 1.5141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3005.63453722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23302596
PAW double counting = 5713.98789103 -5652.57172666
entropy T*S EENTRO = 0.01423772
eigenvalues EBANDS = -578.25187167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06734993 eV
energy without entropy = -90.08158766 energy(sigma->0) = -90.07209584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9474828E-02 (-0.5701907E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0421903 magnetization
Broyden mixing:
rms(total) = 0.34975E-01 rms(broyden)= 0.34960E-01
rms(prec ) = 0.59777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5812
2.3269 2.3269 0.9432 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3015.36871141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62776793
PAW double counting = 5747.46008985 -5686.05829631
entropy T*S EENTRO = 0.01267065
eigenvalues EBANDS = -568.88702671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.05787510 eV
energy without entropy = -90.07054575 energy(sigma->0) = -90.06209865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4238906E-02 (-0.1461296E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0488561 magnetization
Broyden mixing:
rms(total) = 0.14411E-01 rms(broyden)= 0.14404E-01
rms(prec ) = 0.33644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5525
2.6113 2.2276 0.9713 1.1692 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3016.13200704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52626516
PAW double counting = 5674.02809864 -5612.57890574
entropy T*S EENTRO = 0.01269110
eigenvalues EBANDS = -568.07388704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06211401 eV
energy without entropy = -90.07480511 energy(sigma->0) = -90.06634438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1665839E-02 (-0.4536697E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0495525 magnetization
Broyden mixing:
rms(total) = 0.13895E-01 rms(broyden)= 0.13893E-01
rms(prec ) = 0.25092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5662
2.7029 2.7029 0.9459 1.2006 1.2006 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3018.97981860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62407945
PAW double counting = 5685.70058097 -5624.24741381
entropy T*S EENTRO = 0.01251856
eigenvalues EBANDS = -565.32935734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06377985 eV
energy without entropy = -90.07629841 energy(sigma->0) = -90.06795270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3723123E-02 (-0.2878636E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0467556 magnetization
Broyden mixing:
rms(total) = 0.76878E-02 rms(broyden)= 0.76844E-02
rms(prec ) = 0.14871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7320
3.9052 2.3830 2.3830 0.9409 1.1047 1.1047 1.0171 1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3020.44545906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63865914
PAW double counting = 5680.79287172 -5619.33779592
entropy T*S EENTRO = 0.01228617
eigenvalues EBANDS = -563.88369593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06750297 eV
energy without entropy = -90.07978914 energy(sigma->0) = -90.07159836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3503067E-02 (-0.1239180E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0461460 magnetization
Broyden mixing:
rms(total) = 0.66577E-02 rms(broyden)= 0.66561E-02
rms(prec ) = 0.98722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7302
4.5122 2.4258 2.4258 1.1791 1.1791 1.0577 0.9048 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3021.87838757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67516341
PAW double counting = 5691.79010756 -5630.33324075
entropy T*S EENTRO = 0.01223889
eigenvalues EBANDS = -562.49251850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07100604 eV
energy without entropy = -90.08324493 energy(sigma->0) = -90.07508567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2315249E-02 (-0.3909338E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0460612 magnetization
Broyden mixing:
rms(total) = 0.34257E-02 rms(broyden)= 0.34248E-02
rms(prec ) = 0.56856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8337
5.6640 2.6963 2.1759 1.6019 1.0675 1.0675 1.1394 1.1394 0.9324 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.13170952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67380268
PAW double counting = 5686.98830143 -5625.53301672
entropy T*S EENTRO = 0.01226508
eigenvalues EBANDS = -562.23859516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07332129 eV
energy without entropy = -90.08558637 energy(sigma->0) = -90.07740965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1641320E-02 (-0.4732298E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0472360 magnetization
Broyden mixing:
rms(total) = 0.29723E-02 rms(broyden)= 0.29700E-02
rms(prec ) = 0.42733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
6.2434 3.1057 2.4929 1.9440 1.0659 1.0659 1.1615 1.1615 1.0742 0.9262
0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.02522313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65836276
PAW double counting = 5682.86848470 -5621.41101776
entropy T*S EENTRO = 0.01229244
eigenvalues EBANDS = -562.33349254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07496261 eV
energy without entropy = -90.08725505 energy(sigma->0) = -90.07906009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.1023291E-02 (-0.1387912E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0473124 magnetization
Broyden mixing:
rms(total) = 0.18006E-02 rms(broyden)= 0.18003E-02
rms(prec ) = 0.22642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
6.6865 3.4389 2.5083 2.1820 1.0911 1.0911 1.3689 1.1439 1.1439 0.8952
0.8952 0.8790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.07491395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65766592
PAW double counting = 5684.50078470 -5623.04404029
entropy T*S EENTRO = 0.01227462
eigenvalues EBANDS = -562.28338782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07598590 eV
energy without entropy = -90.08826052 energy(sigma->0) = -90.08007744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3196447E-03 (-0.6934280E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0471335 magnetization
Broyden mixing:
rms(total) = 0.94064E-03 rms(broyden)= 0.93983E-03
rms(prec ) = 0.12173E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
7.2944 3.8861 2.4843 2.4843 1.6742 1.0972 1.0972 1.1412 1.1412 1.0343
1.0343 0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.05058691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65611467
PAW double counting = 5685.74030803 -5624.28363545
entropy T*S EENTRO = 0.01226876
eigenvalues EBANDS = -562.30640555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07630555 eV
energy without entropy = -90.08857430 energy(sigma->0) = -90.08039513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.1454758E-03 (-0.1520491E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0469614 magnetization
Broyden mixing:
rms(total) = 0.36981E-03 rms(broyden)= 0.36960E-03
rms(prec ) = 0.50735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0282
7.5801 4.2655 2.6824 2.2971 1.9825 1.1052 1.1052 1.1338 1.1338 1.2507
1.0428 1.0428 0.8864 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.05780549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65696162
PAW double counting = 5687.08595309 -5625.62961747
entropy T*S EENTRO = 0.01227225
eigenvalues EBANDS = -562.29984593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07645102 eV
energy without entropy = -90.08872327 energy(sigma->0) = -90.08054177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5098514E-04 (-0.9429667E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0468831 magnetization
Broyden mixing:
rms(total) = 0.38112E-03 rms(broyden)= 0.38097E-03
rms(prec ) = 0.46712E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.6809 4.6161 2.7632 2.3584 2.1095 1.6691 1.1111 1.1111 1.1433 1.1433
1.1002 1.1002 0.8842 0.8897 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.06461094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65751017
PAW double counting = 5687.19211809 -5625.73581090
entropy T*S EENTRO = 0.01227446
eigenvalues EBANDS = -562.29361380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07650201 eV
energy without entropy = -90.08877646 energy(sigma->0) = -90.08059349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.2577505E-04 (-0.3635159E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0469188 magnetization
Broyden mixing:
rms(total) = 0.15357E-03 rms(broyden)= 0.15352E-03
rms(prec ) = 0.20039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0302
7.7860 4.8793 2.7714 2.6415 2.2331 1.7539 1.1153 1.1153 1.1890 1.1890
1.0580 1.0580 0.9136 0.9136 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.05192971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65683393
PAW double counting = 5686.42103191 -5624.96453586
entropy T*S EENTRO = 0.01227474
eigenvalues EBANDS = -562.30583371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07652778 eV
energy without entropy = -90.08880252 energy(sigma->0) = -90.08061936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5779532E-05 (-0.2027127E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0469188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1051.52047972
-Hartree energ DENC = -3022.04419839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65639946
PAW double counting = 5686.13917189 -5624.68253508
entropy T*S EENTRO = 0.01227389
eigenvalues EBANDS = -562.31327625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.07653356 eV
energy without entropy = -90.08880745 energy(sigma->0) = -90.08062486
--------------------------------------------------------------------------------------------------------
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 -79.5901 2 -79.4116 3 -79.7670 4 -79.9276 5 -93.1219
6 -92.9957 7 -93.1490 8 -92.5909 9 -39.7056 10 -39.6457
11 -39.5032 12 -39.4938 13 -39.7836 14 -39.6821 15 -39.5572
16 -39.2211 17 -39.5306 18 -44.2821
E-fermi : -5.5909 XC(G=0): -2.6167 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4985 2.00000
2 -23.9965 2.00000
3 -23.6226 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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--------------------------------------------------------------------------------------------------------
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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-16.739 20.539 0.060 0.026 -0.015 -0.076 -0.032 0.019
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-0.020 0.026 0.018 -10.235 0.063 -0.024 12.640 -0.084
0.012 -0.015 -0.043 0.063 -10.311 0.058 -0.084 12.743
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total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.165 0.070 -0.041 0.067 0.028 -0.016
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0.165 0.154 2.287 -0.038 0.084 0.296 -0.025 0.059
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-0.016 -0.007 0.059 -0.085 0.393 0.017 -0.024 0.072
------------------------ 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 -66.80645 1222.66214 -104.33736 -46.05486 -127.08762 -684.51401
Hartree 705.29864 1607.83145 708.92677 -24.39842 -66.02045 -492.90969
E(xc) -204.43927 -203.53963 -204.55919 -0.07824 -0.24673 -0.47815
Local -1225.07768 -3374.23805 -1199.49980 62.77213 182.49072 1166.91631
n-local 14.93814 16.32953 16.56074 -1.12066 -0.25343 1.16731
augment 7.85785 5.97463 8.05875 0.65174 0.61888 0.20545
Kinetic 758.92192 713.33003 766.01833 9.11198 10.26524 8.16491
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7737863 -4.1168486 -1.2987076 0.8836798 -0.2333836 -1.4478649
in kB -2.8419201 -6.5959215 -2.0807599 1.4158118 -0.3739220 -2.3197363
external PRESSURE = -3.8395338 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
-----------------------------------------------------------------------------------------------
-.524E+02 0.196E+03 0.656E+02 0.572E+02 -.216E+03 -.739E+02 -.477E+01 0.194E+02 0.820E+01 0.145E-03 -.346E-03 -.175E-04
-.446E+02 -.348E+02 0.141E+03 0.299E+02 0.318E+02 -.148E+03 0.147E+02 0.307E+01 0.692E+01 0.538E-03 0.135E-03 0.441E-04
0.553E+02 0.741E+02 -.177E+03 -.477E+02 -.805E+02 0.194E+03 -.769E+01 0.647E+01 -.161E+02 -.212E-03 -.129E-03 -.106E-04
0.350E+02 -.137E+03 -.121E+02 -.541E+01 0.123E+03 0.343E+01 -.295E+02 0.144E+02 0.882E+01 -.309E-03 0.614E-03 0.209E-03
0.112E+03 0.146E+03 -.100E+02 -.115E+03 -.148E+03 0.915E+01 0.251E+01 0.222E+01 0.879E+00 -.168E-03 -.120E-03 0.762E-04
-.171E+03 0.585E+02 0.454E+02 0.175E+03 -.592E+02 -.456E+02 -.385E+01 0.734E+00 0.614E-01 0.312E-03 -.266E-03 -.447E-04
0.108E+03 -.655E+02 -.145E+03 -.110E+03 0.680E+02 0.147E+03 0.173E+01 -.255E+01 -.170E+01 -.364E-03 -.286E-03 0.579E-03
-.560E+02 -.146E+03 0.598E+02 0.593E+02 0.151E+03 -.617E+02 -.337E+01 -.493E+01 0.172E+01 0.147E-03 0.484E-03 -.108E-03
0.941E+01 0.430E+02 -.263E+02 -.939E+01 -.456E+02 0.281E+02 0.868E-02 0.265E+01 -.177E+01 -.267E-04 -.366E-04 -.368E-04
0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.293E+02 0.248E+01 -.100E+00 0.199E+01 -.655E-05 -.270E-04 0.171E-04
-.321E+02 0.215E+02 0.398E+02 0.334E+02 -.227E+02 -.423E+02 -.136E+01 0.119E+01 0.261E+01 0.419E-04 -.527E-04 0.184E-04
-.468E+02 0.434E+01 -.274E+02 0.488E+02 -.401E+01 0.296E+02 -.205E+01 -.200E+00 -.233E+01 0.394E-04 -.353E-04 -.338E-04
0.511E+02 -.107E+02 -.124E+02 -.543E+02 0.110E+02 0.124E+02 0.311E+01 -.361E+00 0.139E+00 -.845E-05 0.246E-05 0.281E-04
-.733E+01 -.195E+02 -.490E+02 0.860E+01 0.204E+02 0.518E+02 -.136E+01 -.102E+01 -.273E+01 -.362E-04 0.207E-04 0.200E-04
0.208E+02 -.373E+02 0.232E+02 -.230E+02 0.387E+02 -.237E+02 0.235E+01 -.168E+01 0.270E+00 0.563E-04 0.826E-04 -.107E-04
-.222E+02 -.214E+02 0.387E+02 0.238E+02 0.221E+02 -.416E+02 -.132E+01 -.653E+00 0.275E+01 0.461E-05 0.624E-04 0.158E-04
-.342E+02 -.288E+02 -.224E+02 0.360E+02 0.299E+02 0.249E+02 -.162E+01 -.103E+01 -.250E+01 -.337E-04 0.537E-04 -.555E-04
0.552E+02 -.889E+02 0.310E+02 -.591E+02 0.959E+02 -.343E+02 0.370E+01 -.686E+01 0.331E+01 -.263E-03 0.513E-03 -.188E-03
-----------------------------------------------------------------------------------------------
0.262E+02 -.308E+02 -.105E+02 0.711E-14 0.284E-13 0.639E-13 -.262E+02 0.308E+02 0.105E+02 -.144E-03 0.668E-03 0.503E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67155 2.32944 4.88211 0.017856 0.037399 -0.028169
5.16584 4.84565 4.03418 0.082773 0.018731 -0.052406
3.22975 3.57803 6.80261 -0.052007 0.077000 0.016083
3.42979 6.04293 5.77869 0.089484 -0.033373 0.162631
3.29639 2.29134 5.77440 -0.001727 0.040891 0.003223
5.83533 3.39166 4.39669 -0.021181 0.099503 -0.059258
2.79277 5.14504 7.00523 -0.105291 -0.060613 0.203104
5.27123 6.50259 4.01719 -0.077503 -0.121145 -0.176363
3.29106 1.05301 6.59837 0.037618 0.025624 -0.017615
2.13398 2.33857 4.85196 -0.099887 -0.012727 -0.040255
6.47558 2.82954 3.17501 -0.051993 -0.013005 0.037216
6.82302 3.50517 5.51291 -0.021643 0.129434 -0.061126
1.31246 5.31555 6.94808 -0.043372 -0.085960 0.138326
3.40338 5.60819 8.27573 -0.093266 -0.088779 0.126270
4.01059 7.32533 3.92859 0.117927 -0.236000 -0.181904
5.92488 6.81632 2.72344 0.318835 0.084463 -0.104583
6.04971 6.98545 5.18408 0.129865 0.059997 0.015099
2.98357 6.82137 5.42131 -0.226489 0.078558 0.019729
-----------------------------------------------------------------------------------
total drift: -0.013114 0.001561 -0.004752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0765335610 eV
energy without entropy= -90.0888074488 energy(sigma->0) = -90.08062486
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.232 2.972 0.005 4.209
3 1.235 2.974 0.005 4.214
4 1.244 2.967 0.010 4.221
5 0.672 0.958 0.306 1.936
6 0.669 0.952 0.305 1.926
7 0.675 0.966 0.304 1.945
8 0.681 0.960 0.206 1.847
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
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 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 159.949
User time (sec): 159.209
System time (sec): 0.740
Elapsed time (sec): 160.140
Maximum memory used (kb): 889416.
Average memory used (kb): N/A
Minor page faults: 117734
Major page faults: 0
Voluntary context switches: 2925