./iterations/neb0_image09_iter6_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:43:52
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 0.496- 6 1.63 5 1.64
2 0.564 0.450 0.397- 6 1.66 8 1.66
3 0.327 0.354 0.675- 5 1.63 7 1.66
4 0.369 0.591 0.537- 8 1.61 7 1.73
5 0.336 0.217 0.589- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.604 0.297 0.445- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.292 0.517 0.673- 14 1.49 13 1.49 3 1.66 4 1.73
8 0.503 0.596 0.449- 17 1.49 16 1.55 4 1.61 2 1.66
9 0.343 0.106 0.686- 5 1.48
10 0.218 0.206 0.499- 5 1.49
11 0.658 0.226 0.326- 6 1.48
12 0.704 0.305 0.555- 6 1.49
13 0.144 0.531 0.662- 7 1.49
14 0.346 0.572 0.800- 7 1.49
15 0.320 0.888 0.416- 18 0.68
16 0.496 0.677 0.317- 8 1.55
17 0.608 0.665 0.531- 8 1.49
18 0.305 0.861 0.477- 15 0.68
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)
0.471978160 0.215491350 0.496129500
0.563848260 0.450366190 0.397296410
0.326878910 0.354407650 0.675322900
0.368893160 0.590565930 0.537468230
0.336187240 0.216892020 0.588517310
0.604098040 0.296666560 0.444744300
0.292006250 0.516697500 0.673315770
0.503421240 0.595949360 0.449399690
0.343451870 0.105926980 0.686097310
0.218412680 0.205698080 0.498663230
0.658096830 0.225883940 0.326177860
0.703762870 0.305186680 0.555048530
0.143879530 0.531147540 0.662390120
0.345970490 0.571753400 0.800417230
0.320459460 0.887930000 0.415753610
0.495895240 0.676624320 0.316950140
0.607623140 0.664504790 0.530855650
0.305222760 0.860825670 0.476510210
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)
0.47197816 0.21549135 0.49612950
0.56384826 0.45036619 0.39729641
0.32687891 0.35440765 0.67532290
0.36889316 0.59056593 0.53746823
0.33618724 0.21689202 0.58851731
0.60409804 0.29666656 0.44474430
0.29200625 0.51669750 0.67331577
0.50342124 0.59594936 0.44939969
0.34345187 0.10592698 0.68609731
0.21841268 0.20569808 0.49866323
0.65809683 0.22588394 0.32617786
0.70376287 0.30518668 0.55504853
0.14387953 0.53114754 0.66239012
0.34597049 0.57175340 0.80041723
0.32045946 0.88793000 0.41575361
0.49589524 0.67662432 0.31695014
0.60762314 0.66450479 0.53085565
0.30522276 0.86082567 0.47651021
position of ions in cartesian coordinates (Angst):
4.71978160 2.15491350 4.96129500
5.63848260 4.50366190 3.97296410
3.26878910 3.54407650 6.75322900
3.68893160 5.90565930 5.37468230
3.36187240 2.16892020 5.88517310
6.04098040 2.96666560 4.44744300
2.92006250 5.16697500 6.73315770
5.03421240 5.95949360 4.49399690
3.43451870 1.05926980 6.86097310
2.18412680 2.05698080 4.98663230
6.58096830 2.25883940 3.26177860
7.03762870 3.05186680 5.55048530
1.43879530 5.31147540 6.62390120
3.45970490 5.71753400 8.00417230
3.20459460 8.87930000 4.15753610
4.95895240 6.76624320 3.16950140
6.07623140 6.64504790 5.30855650
3.05222760 8.60825670 4.76510210
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1337
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3722920E+03 (-0.1427978E+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 = 1046.13997849
-Hartree energ DENC = -2839.34617520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92183578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770766
eigenvalues EBANDS = -267.16619645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.29196827 eV
energy without entropy = 372.27426061 energy(sigma->0) = 372.28606571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3701157E+03 (-0.3576118E+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 = 1046.13997849
-Hartree energ DENC = -2839.34617520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92183578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00293534
eigenvalues EBANDS = -637.26716458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.17622782 eV
energy without entropy = 2.17329248 energy(sigma->0) = 2.17524937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9889438E+02 (-0.9857245E+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 = 1046.13997849
-Hartree energ DENC = -2839.34617520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92183578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01250148
eigenvalues EBANDS = -736.17110964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71815109 eV
energy without entropy = -96.73065258 energy(sigma->0) = -96.72231825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4286101E+01 (-0.4275434E+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 = 1046.13997849
-Hartree energ DENC = -2839.34617520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92183578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01213454
eigenvalues EBANDS = -740.45684342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00425182 eV
energy without entropy = -101.01638636 energy(sigma->0) = -101.00829666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8513689E-01 (-0.8508901E-01)
number of electron 49.9999913 magnetization
augmentation part 2.6996026 magnetization
Broyden mixing:
rms(total) = 0.22610E+01 rms(broyden)= 0.22601E+01
rms(prec ) = 0.27700E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -2839.34617520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92183578
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01209478
eigenvalues EBANDS = -740.54194055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08938871 eV
energy without entropy = -101.10148349 energy(sigma->0) = -101.09342030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8732761E+01 (-0.3094448E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1245695 magnetization
Broyden mixing:
rms(total) = 0.11835E+01 rms(broyden)= 0.11831E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
1.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -2940.76882515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78041831
PAW double counting = 3122.37115061 -3060.73825829
entropy T*S EENTRO = 0.01235832
eigenvalues EBANDS = -635.78860108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.35662759 eV
energy without entropy = -92.36898591 energy(sigma->0) = -92.36074703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8969917E+00 (-0.1750737E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0415384 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47916E+00
rms(prec ) = 0.58475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.1037 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -2966.20633154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93179248
PAW double counting = 4775.93058023 -4714.40263190
entropy T*S EENTRO = 0.01216830
eigenvalues EBANDS = -611.50034314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45963587 eV
energy without entropy = -91.47180417 energy(sigma->0) = -91.46369197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3845753E+00 (-0.5742346E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0598511 magnetization
Broyden mixing:
rms(total) = 0.16454E+00 rms(broyden)= 0.16452E+00
rms(prec ) = 0.22354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.1765 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -2981.74041851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.25642674
PAW double counting = 5520.42927761 -5458.91166930
entropy T*S EENTRO = 0.01192397
eigenvalues EBANDS = -596.89573081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.07506061 eV
energy without entropy = -91.08698458 energy(sigma->0) = -91.07903526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8112420E-01 (-0.1314690E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0609899 magnetization
Broyden mixing:
rms(total) = 0.44076E-01 rms(broyden)= 0.44053E-01
rms(prec ) = 0.87043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
2.3726 1.0873 1.0873 1.5684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -2997.22059530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24891504
PAW double counting = 5796.27414912 -5734.80989367
entropy T*S EENTRO = 0.01181485
eigenvalues EBANDS = -582.27345615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99393641 eV
energy without entropy = -91.00575126 energy(sigma->0) = -90.99787469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9138379E-02 (-0.3178461E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0530642 magnetization
Broyden mixing:
rms(total) = 0.27167E-01 rms(broyden)= 0.27158E-01
rms(prec ) = 0.53648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6330
2.4510 2.4510 0.9539 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3005.63451336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58545003
PAW double counting = 5813.88804088 -5752.43489697
entropy T*S EENTRO = 0.01181313
eigenvalues EBANDS = -574.17582143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98479803 eV
energy without entropy = -90.99661116 energy(sigma->0) = -90.98873574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3725435E-02 (-0.1040851E-02)
number of electron 49.9999925 magnetization
augmentation part 2.0588230 magnetization
Broyden mixing:
rms(total) = 0.15163E-01 rms(broyden)= 0.15157E-01
rms(prec ) = 0.30966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5417
2.4521 2.4521 1.0123 1.0123 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3008.33335701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55948242
PAW double counting = 5745.17019209 -5683.67779148
entropy T*S EENTRO = 0.01183804
eigenvalues EBANDS = -571.49401721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98852347 eV
energy without entropy = -91.00036151 energy(sigma->0) = -90.99246948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1953954E-02 (-0.1606925E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0572273 magnetization
Broyden mixing:
rms(total) = 0.98153E-02 rms(broyden)= 0.98144E-02
rms(prec ) = 0.21889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6986
3.2031 2.4397 1.9249 1.1512 1.1512 0.9273 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3010.26639269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63038028
PAW double counting = 5759.43319123 -5697.94250828
entropy T*S EENTRO = 0.01179584
eigenvalues EBANDS = -569.63207350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99047742 eV
energy without entropy = -91.00227327 energy(sigma->0) = -90.99440937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4920931E-02 (-0.3701192E-03)
number of electron 49.9999925 magnetization
augmentation part 2.0557826 magnetization
Broyden mixing:
rms(total) = 0.78479E-02 rms(broyden)= 0.78419E-02
rms(prec ) = 0.12701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
3.5903 2.4438 2.1186 1.1259 1.1259 0.9367 0.9349 0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3012.74493597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67196011
PAW double counting = 5759.79552227 -5698.29734862
entropy T*S EENTRO = 0.01174533
eigenvalues EBANDS = -567.20747116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99539835 eV
energy without entropy = -91.00714369 energy(sigma->0) = -90.99931346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1271696E-02 (-0.5402560E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0564174 magnetization
Broyden mixing:
rms(total) = 0.47967E-02 rms(broyden)= 0.47963E-02
rms(prec ) = 0.85741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6807
4.1132 2.3979 2.3677 1.1004 1.1004 1.1388 1.1388 0.9349 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3012.96622584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66778706
PAW double counting = 5756.82758157 -5695.32862451
entropy T*S EENTRO = 0.01176752
eigenvalues EBANDS = -566.98408554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99667005 eV
energy without entropy = -91.00843757 energy(sigma->0) = -91.00059256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.2646585E-02 (-0.1111908E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0564171 magnetization
Broyden mixing:
rms(total) = 0.43539E-02 rms(broyden)= 0.43488E-02
rms(prec ) = 0.66787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
5.5104 2.6968 2.1884 1.5277 1.1145 1.1145 0.9231 0.9231 1.0309 1.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.33533573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66835672
PAW double counting = 5758.42379552 -5696.92652889
entropy T*S EENTRO = 0.01179262
eigenvalues EBANDS = -566.61652656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99931663 eV
energy without entropy = -91.01110926 energy(sigma->0) = -91.00324751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1351462E-02 (-0.2288893E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0559346 magnetization
Broyden mixing:
rms(total) = 0.25400E-02 rms(broyden)= 0.25395E-02
rms(prec ) = 0.38831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8456
6.0333 2.6177 2.5436 1.9036 1.0277 1.0277 1.1350 1.1350 0.9950 0.9950
0.8882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.43918614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66437878
PAW double counting = 5757.58862830 -5696.09185602
entropy T*S EENTRO = 0.01178043
eigenvalues EBANDS = -566.50954313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00066809 eV
energy without entropy = -91.01244852 energy(sigma->0) = -91.00459490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1194345E-02 (-0.1942787E-04)
number of electron 49.9999925 magnetization
augmentation part 2.0563896 magnetization
Broyden mixing:
rms(total) = 0.84829E-03 rms(broyden)= 0.84587E-03
rms(prec ) = 0.15543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9471
7.0278 3.2581 2.5309 2.0908 1.0294 1.0294 1.3457 1.1255 1.1255 0.9631
0.9631 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.45121620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66053717
PAW double counting = 5757.56935918 -5696.07178343
entropy T*S EENTRO = 0.01177558
eigenvalues EBANDS = -566.49566443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00186244 eV
energy without entropy = -91.01363802 energy(sigma->0) = -91.00578763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4481638E-03 (-0.5273451E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0564342 magnetization
Broyden mixing:
rms(total) = 0.13145E-02 rms(broyden)= 0.13141E-02
rms(prec ) = 0.16952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9186
7.2750 3.5086 2.5677 2.1771 1.0181 1.0181 1.3497 1.0609 1.0609 1.0704
1.0704 0.9032 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.41061222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65806370
PAW double counting = 5757.57342689 -5696.07563968
entropy T*S EENTRO = 0.01177293
eigenvalues EBANDS = -566.53445192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00231060 eV
energy without entropy = -91.01408353 energy(sigma->0) = -91.00623491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1290716E-03 (-0.8027415E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0563775 magnetization
Broyden mixing:
rms(total) = 0.77883E-03 rms(broyden)= 0.77880E-03
rms(prec ) = 0.10095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.5257 4.1012 2.5158 2.5158 1.8775 1.0656 1.0656 1.1588 1.1588 1.0774
1.0238 1.0238 0.9136 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.41151824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65823715
PAW double counting = 5758.20665499 -5696.70907474
entropy T*S EENTRO = 0.01177680
eigenvalues EBANDS = -566.53364532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00243968 eV
energy without entropy = -91.01421648 energy(sigma->0) = -91.00636528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1062871E-03 (-0.3903489E-05)
number of electron 49.9999925 magnetization
augmentation part 2.0560881 magnetization
Broyden mixing:
rms(total) = 0.71331E-03 rms(broyden)= 0.71241E-03
rms(prec ) = 0.89937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
7.5012 4.1647 2.5108 2.5108 1.8510 1.0692 1.0692 1.1381 1.1381 1.1314
0.9471 0.9471 0.8938 0.6700 0.6700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.41362602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65897238
PAW double counting = 5758.91703869 -5697.41974319
entropy T*S EENTRO = 0.01178046
eigenvalues EBANDS = -566.53209797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00254596 eV
energy without entropy = -91.01432642 energy(sigma->0) = -91.00647278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1782522E-05 (-0.2430395E-06)
number of electron 49.9999925 magnetization
augmentation part 2.0560881 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1046.13997849
-Hartree energ DENC = -3013.40549945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65847350
PAW double counting = 5758.61122569 -5697.11375879
entropy T*S EENTRO = 0.01177877
eigenvalues EBANDS = -566.53989716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00254775 eV
energy without entropy = -91.01432652 energy(sigma->0) = -91.00647400
--------------------------------------------------------------------------------------------------------
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 -79.7007 2 -79.5222 3 -79.8704 4 -79.8654 5 -93.1402
6 -93.0703 7 -93.6261 8 -93.0253 9 -39.6979 10 -39.7047
11 -39.6512 12 -39.6125 13 -40.0780 14 -40.0694 15 -40.9084
16 -39.1664 17 -39.2925 18 -40.9175
E-fermi : -5.5402 XC(G=0): -2.6002 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3177 2.00000
2 -23.8175 2.00000
3 -23.7439 2.00000
4 -23.1989 2.00000
5 -14.2768 2.00000
6 -13.1034 2.00000
7 -12.9466 2.00000
8 -11.0453 2.00000
9 -10.3003 2.00000
10 -9.6730 2.00000
11 -9.5201 2.00000
12 -9.3264 2.00000
13 -9.2219 2.00000
14 -8.9287 2.00000
15 -8.8345 2.00000
16 -8.4312 2.00000
17 -8.0570 2.00000
18 -7.7668 2.00000
19 -7.6092 2.00000
20 -7.1875 2.00000
21 -6.9448 2.00000
22 -6.8450 2.00000
23 -6.3442 2.00000
24 -6.1093 2.00043
25 -5.7068 1.99600
26 0.1433 0.00000
27 0.2323 0.00000
28 0.3908 0.00000
29 0.6273 0.00000
30 0.6862 0.00000
31 1.2516 0.00000
32 1.4092 0.00000
33 1.4612 0.00000
34 1.6514 0.00000
35 1.8294 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3182 2.00000
2 -23.8179 2.00000
3 -23.7444 2.00000
4 -23.1994 2.00000
5 -14.2770 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
13.682 -16.764 -0.040 -0.020 0.001 0.050 0.025 -0.001
-16.764 20.571 0.051 0.025 -0.001 -0.064 -0.031 0.001
-0.040 0.051 -10.247 0.014 -0.036 12.658 -0.018 0.049
-0.020 0.025 0.014 -10.257 0.067 -0.018 12.671 -0.089
0.001 -0.001 -0.036 0.067 -10.346 0.049 -0.089 12.789
0.050 -0.064 12.658 -0.018 0.049 -15.554 0.024 -0.065
0.025 -0.031 -0.018 12.671 -0.089 0.024 -15.572 0.120
-0.001 0.001 0.049 -0.089 12.789 -0.065 0.120 -15.731
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.141 0.066 -0.001 0.057 0.027 -0.001
0.579 0.141 0.129 0.063 -0.003 0.026 0.012 -0.000
0.141 0.129 2.266 -0.030 0.074 0.277 -0.019 0.050
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-0.001 -0.000 0.050 -0.091 0.413 0.014 -0.026 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 83.16827 1213.91356 -250.94396 -85.49251 -52.93280 -738.92619
Hartree 781.66058 1678.10211 553.62036 -57.48127 -41.28686 -473.46422
E(xc) -204.48367 -203.82381 -204.47803 -0.07424 -0.17060 -0.64305
Local -1444.19972 -3453.13895 -886.53753 140.96776 90.46635 1186.56808
n-local 15.55026 12.60383 13.90489 0.21007 1.69560 -0.12579
augment 7.55708 7.10484 7.82996 0.11620 -0.02458 0.90975
Kinetic 750.58099 733.89604 754.68627 1.84108 3.35228 26.41162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6331629 -3.8093158 -4.3849874 0.0870804 1.0993795 0.7302121
in kB -4.2187939 -6.1031994 -7.0255274 0.1395183 1.7614009 1.1699292
external PRESSURE = -5.7825069 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
-----------------------------------------------------------------------------------------------
-.331E+02 0.184E+03 0.557E+02 0.333E+02 -.200E+03 -.637E+02 -.415E+00 0.161E+02 0.811E+01 -.388E-03 -.944E-03 -.229E-03
-.118E+03 -.414E+02 0.166E+03 0.122E+03 0.437E+02 -.186E+03 -.449E+01 -.240E+01 0.201E+02 0.104E-03 -.759E-03 -.431E-03
0.714E+02 0.451E+02 -.184E+03 -.666E+02 -.485E+02 0.203E+03 -.487E+01 0.437E+01 -.181E+02 0.116E-02 -.166E-02 0.172E-02
0.998E+02 -.155E+03 0.108E+02 -.115E+03 0.166E+03 -.143E+02 0.137E+02 -.122E+02 0.512E+01 -.686E-03 0.160E-02 -.587E-03
0.111E+03 0.143E+03 -.248E+02 -.113E+03 -.145E+03 0.253E+02 0.260E+01 0.175E+01 -.716E+00 0.110E-02 0.144E-02 0.552E-03
-.167E+03 0.759E+02 0.400E+02 0.171E+03 -.770E+02 -.398E+02 -.306E+01 0.160E+01 -.367E+00 -.853E-03 -.184E-02 0.675E-03
0.106E+03 -.941E+02 -.117E+03 -.108E+03 0.940E+02 0.121E+03 0.345E+01 -.355E-01 -.543E+01 0.676E-03 -.153E-02 -.122E-03
-.733E+02 -.142E+03 0.648E+02 0.771E+02 0.145E+03 -.643E+02 -.206E+01 -.301E+01 -.202E+01 -.110E-02 0.117E-02 0.760E-03
0.706E+01 0.402E+02 -.337E+02 -.689E+01 -.427E+02 0.359E+02 -.167E+00 0.242E+01 -.215E+01 0.166E-04 -.276E-05 0.459E-04
0.457E+02 0.175E+02 0.245E+02 -.483E+02 -.177E+02 -.264E+02 0.252E+01 0.254E+00 0.193E+01 0.318E-04 0.223E-05 0.202E-06
-.294E+02 0.263E+02 0.389E+02 0.306E+02 -.279E+02 -.415E+02 -.117E+01 0.154E+01 0.259E+01 0.745E-04 -.253E-03 -.216E-03
-.457E+02 0.686E+01 -.280E+02 0.478E+02 -.669E+01 0.304E+02 -.211E+01 -.185E+00 -.233E+01 0.509E-04 -.523E-04 0.185E-03
0.504E+02 -.128E+02 -.889E+01 -.534E+02 0.132E+02 0.854E+01 0.317E+01 -.260E+00 0.204E+00 -.204E-03 -.516E-04 0.129E-03
-.468E+01 -.235E+02 -.478E+02 0.587E+01 0.247E+02 0.505E+02 -.117E+01 -.115E+01 -.278E+01 0.689E-04 0.332E-04 0.220E-03
0.474E+01 -.124E+02 0.294E+02 -.272E+01 0.161E+02 -.375E+02 -.137E+01 -.241E+01 0.546E+01 0.185E-03 0.785E-04 -.768E-04
-.393E+01 -.307E+02 0.416E+02 0.345E+01 0.317E+02 -.431E+02 0.974E-02 -.146E+01 0.242E+01 0.208E-04 0.293E-03 -.199E-03
-.397E+02 -.326E+02 -.185E+02 0.420E+02 0.340E+02 0.203E+02 -.219E+01 -.148E+01 -.166E+01 0.134E-04 0.195E-03 0.122E-03
0.162E+02 -.651E+00 -.132E+02 -.182E+02 -.295E+01 0.212E+02 0.137E+01 0.246E+01 -.543E+01 0.143E-03 -.123E-04 0.114E-03
-----------------------------------------------------------------------------------------------
-.377E+01 -.592E+01 -.495E+01 -.355E-14 0.866E-13 0.107E-12 0.376E+01 0.589E+01 0.497E+01 0.417E-03 -.229E-02 0.266E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71978 2.15491 4.96130 -0.219858 -0.169425 0.098083
5.63848 4.50366 3.97296 -0.295267 -0.194397 0.414548
3.26879 3.54408 6.75323 -0.112499 1.034024 0.227464
3.68893 5.90566 5.37468 -1.778612 -0.943648 1.685825
3.36187 2.16892 5.88517 0.121697 -0.404966 -0.243863
6.04098 2.96667 4.44744 0.048232 0.499922 -0.213299
2.92006 5.16697 6.73316 0.791677 -0.116458 -1.180233
5.03421 5.95949 4.49400 1.678788 0.662831 -1.537005
3.43452 1.05927 6.86097 0.001093 -0.116579 0.023528
2.18413 2.05698 4.98663 -0.049343 -0.015833 -0.047171
6.58097 2.25884 3.26178 0.010563 -0.007275 -0.014130
7.03763 3.05187 5.55049 0.024646 -0.022031 0.036326
1.43880 5.31148 6.62390 0.181186 0.185006 -0.145127
3.45970 5.71753 8.00417 0.019992 0.130562 -0.140457
3.20459 8.87930 4.15754 0.651555 1.208011 -2.623125
4.95895 6.76624 3.16950 -0.466356 -0.489965 0.869980
6.07623 6.64505 5.30856 0.061152 -0.092569 0.174027
3.05223 8.60826 4.76510 -0.668645 -1.147211 2.614630
-----------------------------------------------------------------------------------
total drift: -0.012190 -0.025289 0.017144
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0025477452 eV
energy without entropy= -91.0143265192 energy(sigma->0) = -91.00647400
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.220
2 1.238 2.957 0.005 4.200
3 1.237 2.973 0.005 4.214
4 1.236 2.955 0.005 4.196
5 0.674 0.966 0.314 1.954
6 0.672 0.956 0.305 1.933
7 0.671 0.912 0.264 1.846
8 0.667 0.950 0.313 1.930
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.172 0.002 0.000 0.174
16 0.145 0.001 0.000 0.145
17 0.153 0.001 0.000 0.154
18 0.172 0.002 0.000 0.174
--------------------------------------------------
tot 9.18 15.66 1.22 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 156.888
User time (sec): 155.940
System time (sec): 0.948
Elapsed time (sec): 157.469
Maximum memory used (kb): 882072.
Average memory used (kb): N/A
Minor page faults: 143886
Major page faults: 0
Voluntary context switches: 4808