./iterations/neb0_image09_iter257_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 08:30:02
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 0.214 0.495- 5 1.64 6 1.64
2 0.570 0.450 0.407- 6 1.64 8 1.64
3 0.323 0.351 0.674- 7 1.64 5 1.65
4 0.375 0.580 0.542- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.545 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.917 0.435- 18 0.75
16 0.476 0.672 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.465- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472382060 0.213904010 0.494622270
0.570453230 0.450274930 0.407170310
0.322846700 0.350511060 0.674334080
0.375043120 0.580356780 0.541558750
0.333347490 0.214690270 0.581666570
0.606696580 0.295049470 0.446030650
0.300487430 0.513153590 0.672143910
0.511855680 0.597140560 0.452457520
0.334179550 0.097768540 0.672895760
0.219084730 0.210170190 0.486273140
0.658878530 0.228489630 0.323982510
0.706359030 0.293923970 0.556952090
0.155731840 0.544516630 0.659497480
0.359259310 0.567156340 0.797669630
0.314708540 0.916918230 0.434590500
0.475692090 0.672316890 0.329849800
0.615084060 0.667410830 0.533867080
0.277996200 0.858766010 0.465495610
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)
0.47238206 0.21390401 0.49462227
0.57045323 0.45027493 0.40717031
0.32284670 0.35051106 0.67433408
0.37504312 0.58035678 0.54155875
0.33334749 0.21469027 0.58166657
0.60669658 0.29504947 0.44603065
0.30048743 0.51315359 0.67214391
0.51185568 0.59714056 0.45245752
0.33417955 0.09776854 0.67289576
0.21908473 0.21017019 0.48627314
0.65887853 0.22848963 0.32398251
0.70635903 0.29392397 0.55695209
0.15573184 0.54451663 0.65949748
0.35925931 0.56715634 0.79766963
0.31470854 0.91691823 0.43459050
0.47569209 0.67231689 0.32984980
0.61508406 0.66741083 0.53386708
0.27799620 0.85876601 0.46549561
position of ions in cartesian coordinates (Angst):
4.72382060 2.13904010 4.94622270
5.70453230 4.50274930 4.07170310
3.22846700 3.50511060 6.74334080
3.75043120 5.80356780 5.41558750
3.33347490 2.14690270 5.81666570
6.06696580 2.95049470 4.46030650
3.00487430 5.13153590 6.72143910
5.11855680 5.97140560 4.52457520
3.34179550 0.97768540 6.72895760
2.19084730 2.10170190 4.86273140
6.58878530 2.28489630 3.23982510
7.06359030 2.93923970 5.56952090
1.55731840 5.44516630 6.59497480
3.59259310 5.67156340 7.97669630
3.14708540 9.16918230 4.34590500
4.75692090 6.72316890 3.29849800
6.15084060 6.67410830 5.33867080
2.77996200 8.58766010 4.65495610
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4065 (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) : 0.3741386E+03 (-0.1428128E+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 = 1068.72867695
-Hartree energ DENC = -2860.02924655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05224228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02039026
eigenvalues EBANDS = -267.35832751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.13855343 eV
energy without entropy = 374.11816317 energy(sigma->0) = 374.13175668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708398E+03 (-0.3581924E+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 = 1068.72867695
-Hartree energ DENC = -2860.02924655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05224228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145390
eigenvalues EBANDS = -638.17923745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29870712 eV
energy without entropy = 3.29725323 energy(sigma->0) = 3.29822249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9996147E+02 (-0.9963273E+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 = 1068.72867695
-Hartree energ DENC = -2860.02924655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05224228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01421502
eigenvalues EBANDS = -738.15346576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66276007 eV
energy without entropy = -96.67697509 energy(sigma->0) = -96.66749841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4617241E+01 (-0.4606445E+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 = 1068.72867695
-Hartree energ DENC = -2860.02924655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05224228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01758280
eigenvalues EBANDS = -742.77407422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28000075 eV
energy without entropy = -101.29758355 energy(sigma->0) = -101.28586168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9118621E-01 (-0.9114794E-01)
number of electron 49.9999974 magnetization
augmentation part 2.7033625 magnetization
Broyden mixing:
rms(total) = 0.22720E+01 rms(broyden)= 0.22711E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -2860.02924655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05224228
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01725372
eigenvalues EBANDS = -742.86493136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37118696 eV
energy without entropy = -101.38844068 energy(sigma->0) = -101.37693820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8689813E+01 (-0.3100873E+01)
number of electron 49.9999975 magnetization
augmentation part 2.1346502 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -2962.22436982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89996459
PAW double counting = 3158.81167550 -3097.20925152
entropy T*S EENTRO = 0.01776089
eigenvalues EBANDS = -637.34098191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68137412 eV
energy without entropy = -92.69913501 energy(sigma->0) = -92.68729442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8697347E+00 (-0.1719217E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0485267 magnetization
Broyden mixing:
rms(total) = 0.47944E+00 rms(broyden)= 0.47938E+00
rms(prec ) = 0.58303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1145 1.4383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -2988.67628584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08716001
PAW double counting = 4879.03725073 -4817.56213506
entropy T*S EENTRO = 0.01551408
eigenvalues EBANDS = -612.07697152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81163945 eV
energy without entropy = -91.82715352 energy(sigma->0) = -91.81681081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755847E+00 (-0.5415176E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0671433 magnetization
Broyden mixing:
rms(total) = 0.16277E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1946 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3004.28564815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39178306
PAW double counting = 5649.83869470 -5588.37655715
entropy T*S EENTRO = 0.01411205
eigenvalues EBANDS = -597.38226743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43605478 eV
energy without entropy = -91.45016683 energy(sigma->0) = -91.44075880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8136771E-01 (-0.1323887E-01)
number of electron 49.9999976 magnetization
augmentation part 2.0694549 magnetization
Broyden mixing:
rms(total) = 0.42184E-01 rms(broyden)= 0.42163E-01
rms(prec ) = 0.84927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4319 1.0970 1.0970 1.6750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3020.02225158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39707039
PAW double counting = 5951.10136076 -5889.69234728
entropy T*S EENTRO = 0.01408431
eigenvalues EBANDS = -582.51643181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35468708 eV
energy without entropy = -91.36877138 energy(sigma->0) = -91.35938185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8160493E-02 (-0.4430804E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0588149 magnetization
Broyden mixing:
rms(total) = 0.30085E-01 rms(broyden)= 0.30073E-01
rms(prec ) = 0.52897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6465
2.4820 2.4820 0.9482 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3029.82850347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78260196
PAW double counting = 5963.33781653 -5901.94383589
entropy T*S EENTRO = 0.01443847
eigenvalues EBANDS = -573.07287232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34652658 eV
energy without entropy = -91.36096505 energy(sigma->0) = -91.35133941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4551143E-02 (-0.1260702E-02)
number of electron 49.9999976 magnetization
augmentation part 2.0660777 magnetization
Broyden mixing:
rms(total) = 0.13905E-01 rms(broyden)= 0.13896E-01
rms(prec ) = 0.29428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
2.8078 1.9500 1.9500 0.9458 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3031.05353741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69184385
PAW double counting = 5884.58133449 -5823.14050070
entropy T*S EENTRO = 0.01437611
eigenvalues EBANDS = -571.80842221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35107773 eV
energy without entropy = -91.36545384 energy(sigma->0) = -91.35586976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3091642E-02 (-0.2788647E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0663939 magnetization
Broyden mixing:
rms(total) = 0.10809E-01 rms(broyden)= 0.10808E-01
rms(prec ) = 0.18961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7840
3.6237 2.5218 2.0715 1.1524 1.1524 0.9613 1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3034.05832392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79149548
PAW double counting = 5901.69434108 -5840.25088797
entropy T*S EENTRO = 0.01435134
eigenvalues EBANDS = -568.90897352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35416937 eV
energy without entropy = -91.36852071 energy(sigma->0) = -91.35895315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3578664E-02 (-0.1643932E-03)
number of electron 49.9999976 magnetization
augmentation part 2.0637527 magnetization
Broyden mixing:
rms(total) = 0.42402E-02 rms(broyden)= 0.42364E-02
rms(prec ) = 0.86368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
4.3376 2.5280 2.2060 1.5045 0.9534 1.0459 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3035.73553546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81113195
PAW double counting = 5903.08982070 -5841.64807341
entropy T*S EENTRO = 0.01440211
eigenvalues EBANDS = -567.25332207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35774803 eV
energy without entropy = -91.37215014 energy(sigma->0) = -91.36254874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3452878E-02 (-0.6349186E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0639198 magnetization
Broyden mixing:
rms(total) = 0.29977E-02 rms(broyden)= 0.29957E-02
rms(prec ) = 0.51157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
5.5539 2.6714 2.3004 1.6180 0.9240 1.0558 1.0558 1.0723 1.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.23179267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81003840
PAW double counting = 5906.55958806 -5845.11786477
entropy T*S EENTRO = 0.01442991
eigenvalues EBANDS = -566.75942798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36120091 eV
energy without entropy = -91.37563082 energy(sigma->0) = -91.36601088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1162046E-02 (-0.1137221E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0634772 magnetization
Broyden mixing:
rms(total) = 0.28814E-02 rms(broyden)= 0.28810E-02
rms(prec ) = 0.42700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9686
6.0226 2.7474 2.0908 2.0908 0.9611 0.9611 1.1517 1.1517 1.2547 1.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.40390908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81406224
PAW double counting = 5908.02488626 -5846.58480661
entropy T*S EENTRO = 0.01442185
eigenvalues EBANDS = -566.59084576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36236296 eV
energy without entropy = -91.37678481 energy(sigma->0) = -91.36717024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1419956E-02 (-0.3533233E-04)
number of electron 49.9999976 magnetization
augmentation part 2.0644144 magnetization
Broyden mixing:
rms(total) = 0.21537E-02 rms(broyden)= 0.21514E-02
rms(prec ) = 0.29677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9988
6.8317 3.1891 2.5331 1.9988 1.1580 1.1580 1.1937 0.9467 0.9467 1.0153
1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.27724120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80161903
PAW double counting = 5902.02483350 -5840.58219657
entropy T*S EENTRO = 0.01439318
eigenvalues EBANDS = -566.70901900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36378291 eV
energy without entropy = -91.37817609 energy(sigma->0) = -91.36858064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2640668E-03 (-0.4731992E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0643059 magnetization
Broyden mixing:
rms(total) = 0.13764E-02 rms(broyden)= 0.13762E-02
rms(prec ) = 0.18160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.0205 3.3299 2.5421 2.0892 1.5056 1.0268 1.0268 1.1466 1.1466 0.9471
0.9471 0.7769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.30835578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80308966
PAW double counting = 5903.70391939 -5842.26204399
entropy T*S EENTRO = 0.01440484
eigenvalues EBANDS = -566.67888926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36404698 eV
energy without entropy = -91.37845183 energy(sigma->0) = -91.36884860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1969446E-03 (-0.5096688E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0642885 magnetization
Broyden mixing:
rms(total) = 0.10049E-02 rms(broyden)= 0.10040E-02
rms(prec ) = 0.12865E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
7.1894 3.8440 2.4580 2.4580 1.7517 1.1396 1.1396 1.0606 1.0606 0.9149
0.9149 0.9452 0.9452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.27647676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80156450
PAW double counting = 5903.15914209 -5841.71701044
entropy T*S EENTRO = 0.01441200
eigenvalues EBANDS = -566.70970346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36424393 eV
energy without entropy = -91.37865593 energy(sigma->0) = -91.36904793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1330483E-03 (-0.1186689E-05)
number of electron 49.9999976 magnetization
augmentation part 2.0641662 magnetization
Broyden mixing:
rms(total) = 0.52767E-03 rms(broyden)= 0.52757E-03
rms(prec ) = 0.69281E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0197
7.5933 4.3305 2.7188 2.3619 1.9149 0.9853 0.9853 1.1806 1.1806 1.1367
1.1367 0.9104 0.9104 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.27154926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80170072
PAW double counting = 5903.65865145 -5842.21672767
entropy T*S EENTRO = 0.01441305
eigenvalues EBANDS = -566.71469341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36437697 eV
energy without entropy = -91.37879002 energy(sigma->0) = -91.36918132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3982905E-04 (-0.9054338E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0640172 magnetization
Broyden mixing:
rms(total) = 0.21236E-03 rms(broyden)= 0.21193E-03
rms(prec ) = 0.29928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0073
7.6878 4.5504 2.7144 2.4523 1.9289 0.9898 0.9898 1.2209 1.2209 1.2718
1.2718 1.1303 0.9048 0.9048 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.28551946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80280121
PAW double counting = 5904.08430786 -5842.64257996
entropy T*S EENTRO = 0.01441077
eigenvalues EBANDS = -566.70166536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36441680 eV
energy without entropy = -91.37882757 energy(sigma->0) = -91.36922039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2118344E-04 (-0.4281440E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0640492 magnetization
Broyden mixing:
rms(total) = 0.20424E-03 rms(broyden)= 0.20408E-03
rms(prec ) = 0.26430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
7.9006 4.9133 2.7772 2.7772 2.1087 1.7912 0.9901 0.9901 1.1966 1.1966
1.1179 1.1179 0.9108 0.9108 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.27695129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80234212
PAW double counting = 5903.76230133 -5842.32044876
entropy T*S EENTRO = 0.01440845
eigenvalues EBANDS = -566.70991799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36443799 eV
energy without entropy = -91.37884644 energy(sigma->0) = -91.36924080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5635186E-05 (-0.1114244E-06)
number of electron 49.9999976 magnetization
augmentation part 2.0640492 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72867695
-Hartree energ DENC = -3036.27713124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80236580
PAW double counting = 5903.75064490 -5842.30879911
entropy T*S EENTRO = 0.01440895
eigenvalues EBANDS = -566.70976107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36444362 eV
energy without entropy = -91.37885257 energy(sigma->0) = -91.36924660
--------------------------------------------------------------------------------------------------------
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 -79.6968 2 -79.7099 3 -79.7345 4 -79.7300 5 -93.1412
6 -93.1388 7 -93.1699 8 -93.1448 9 -39.6834 10 -39.6567
11 -39.6804 12 -39.6354 13 -39.7082 14 -39.7062 15 -40.3979
16 -39.6877 17 -39.6572 18 -40.3998
E-fermi : -5.7114 XC(G=0): -2.6029 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3202 2.00000
2 -23.7964 2.00000
3 -23.7907 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.253 0.064 -0.016 12.665 -0.086
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 132.70673 1242.07307 -306.05324 -39.55114 -36.62004 -730.05380
Hartree 828.47574 1686.45142 521.34984 -34.35030 -23.48235 -471.83071
E(xc) -204.55855 -203.94236 -204.84322 0.05866 -0.07507 -0.65608
Local -1539.73043 -3485.11729 -805.90353 76.18860 57.05815 1176.58635
n-local 14.91955 13.88971 15.31064 -0.50105 0.16005 1.00822
augment 7.63041 6.97557 7.99703 0.01227 0.05494 0.78303
Kinetic 750.08967 729.27604 761.48143 -1.87869 2.91985 23.96647
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9338348 -2.8607799 -3.1279921 -0.0216554 0.0155357 -0.1965168
in kB -4.7005236 -4.5834768 -5.0115980 -0.0346959 0.0248909 -0.3148548
external PRESSURE = -4.7651995 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.577E+02 0.361E+02 -.199E+03 -.654E+02 -.101E+01 0.159E+02 0.767E+01 0.579E-04 0.215E-03 0.225E-03
-.130E+03 -.448E+02 0.156E+03 0.134E+03 0.467E+02 -.173E+03 -.417E+01 -.173E+01 0.168E+02 0.177E-03 0.247E-03 -.432E-03
0.838E+02 0.566E+02 -.186E+03 -.813E+02 -.623E+02 0.205E+03 -.251E+01 0.562E+01 -.185E+02 -.788E-04 -.735E-04 0.644E-03
0.901E+02 -.158E+03 0.177E+02 -.103E+03 0.168E+03 -.258E+02 0.126E+02 -.977E+01 0.821E+01 -.503E-05 0.274E-03 0.352E-04
0.115E+03 0.138E+03 -.193E+02 -.117E+03 -.141E+03 0.191E+02 0.246E+01 0.249E+01 0.238E+00 -.785E-03 0.410E-03 0.905E-03
-.166E+03 0.814E+02 0.415E+02 0.169E+03 -.826E+02 -.415E+02 -.327E+01 0.118E+01 -.222E-01 0.606E-03 0.890E-03 -.383E-03
0.105E+03 -.921E+02 -.132E+03 -.107E+03 0.938E+02 0.134E+03 0.171E+01 -.152E+01 -.235E+01 0.131E-03 -.453E-03 0.118E-03
-.775E+02 -.154E+03 0.614E+02 0.789E+02 0.157E+03 -.619E+02 -.134E+01 -.314E+01 0.516E+00 0.749E-04 -.329E-03 -.125E-03
0.930E+01 0.407E+02 -.315E+02 -.928E+01 -.432E+02 0.335E+02 -.215E-01 0.255E+01 -.198E+01 -.553E-04 -.411E-04 0.797E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.106E+00 0.203E+01 -.748E-04 0.627E-05 0.290E-04
-.288E+02 0.254E+02 0.401E+02 0.299E+02 -.269E+02 -.428E+02 -.113E+01 0.144E+01 0.265E+01 0.519E-04 0.863E-05 -.846E-04
-.453E+02 0.950E+01 -.281E+02 0.474E+02 -.952E+01 0.304E+02 -.210E+01 0.315E-01 -.234E+01 0.642E-04 0.486E-04 0.406E-04
0.505E+02 -.169E+02 -.910E+01 -.537E+02 0.176E+02 0.884E+01 0.311E+01 -.677E+00 0.279E+00 -.114E-04 -.153E-04 0.538E-04
-.671E+01 -.234E+02 -.488E+02 0.796E+01 0.246E+02 0.515E+02 -.126E+01 -.115E+01 -.269E+01 0.104E-04 0.194E-05 0.462E-04
-.145E+00 -.130E+02 0.176E+02 0.253E+01 0.168E+02 -.196E+02 -.244E+01 -.384E+01 0.207E+01 0.145E-04 -.435E-04 0.276E-04
0.278E+01 -.317E+02 0.432E+02 -.355E+01 0.333E+02 -.459E+02 0.802E+00 -.164E+01 0.267E+01 0.215E-04 0.170E-04 -.377E-04
-.389E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.232E-04 -.150E-05 -.113E-05
0.223E+02 0.837E+01 -.144E+01 -.247E+02 -.122E+02 0.345E+01 0.244E+01 0.388E+01 -.205E+01 0.484E-04 0.792E-05 0.211E-04
-----------------------------------------------------------------------------------------------
-.410E+01 -.824E+01 -.114E+02 0.249E-13 0.657E-13 0.755E-13 0.408E+01 0.822E+01 0.114E+02 0.224E-03 0.117E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72382 2.13904 4.94622 0.050588 -0.021618 -0.034273
5.70453 4.50275 4.07170 -0.013415 0.110506 -0.014731
3.22847 3.50511 6.74334 -0.007951 -0.092154 -0.011656
3.75043 5.80357 5.41559 -0.103470 -0.030753 0.125310
3.33347 2.14690 5.81667 -0.027823 0.044829 0.033044
6.06697 2.95049 4.46031 -0.006200 -0.052737 0.018186
3.00487 5.13154 6.72144 0.043434 0.093701 -0.098042
5.11856 5.97141 4.52458 0.068966 -0.063720 -0.007715
3.34180 0.97769 6.72896 -0.000485 -0.002043 0.028323
2.19085 2.10170 4.86273 -0.014168 -0.000829 0.003806
6.58879 2.28490 3.23983 -0.012064 0.001881 0.010752
7.06359 2.93924 5.56952 0.001528 0.009701 -0.012384
1.55732 5.44517 6.59497 -0.008893 -0.008483 0.018395
3.59259 5.67156 7.97670 -0.007342 0.008122 -0.006646
3.14709 9.16918 4.34590 -0.047489 -0.066401 0.021179
4.75692 6.72317 3.29850 0.035671 -0.007036 -0.020707
6.15084 6.67411 5.33867 0.003012 0.002577 -0.014313
2.77996 8.58766 4.65496 0.046102 0.074455 -0.038530
-----------------------------------------------------------------------------------
total drift: -0.017324 -0.014604 0.023506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3644436214 eV
energy without entropy= -91.3788525718 energy(sigma->0) = -91.36924660
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.306 1.934
6 0.671 0.956 0.308 1.935
7 0.673 0.956 0.305 1.934
8 0.672 0.956 0.307 1.934
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.077
User time (sec): 156.258
System time (sec): 0.820
Elapsed time (sec): 157.244
Maximum memory used (kb): 888248.
Average memory used (kb): N/A
Minor page faults: 175133
Major page faults: 0
Voluntary context switches: 2546