iterations/neb0_image02_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:50
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 0.469 0.239 0.475- 5 1.64 6 1.64
2 0.544 0.476 0.374- 6 1.65 8 1.65
3 0.333 0.378 0.660- 7 1.64 5 1.65
4 0.281 0.637 0.604- 18 0.97 7 1.64
5 0.330 0.246 0.562- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.597 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.270 0.519 0.717- 13 1.48 14 1.50 3 1.64 4 1.64
8 0.529 0.641 0.378- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.321 0.123 0.645- 5 1.49
10 0.215 0.254 0.468- 5 1.49
11 0.669 0.253 0.329- 6 1.48
12 0.685 0.347 0.551- 6 1.49
13 0.125 0.498 0.737- 7 1.48
14 0.341 0.543 0.847- 7 1.50
15 0.388 0.683 0.357- 8 1.49
16 0.609 0.703 0.268- 8 1.50
17 0.566 0.686 0.515- 8 1.49
18 0.335 0.717 0.611- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468584800 0.238536110 0.474635290
0.544085800 0.476020620 0.374058060
0.333365280 0.378236630 0.660063890
0.281415410 0.637238270 0.604451330
0.330130970 0.245922700 0.561676020
0.597073620 0.331346890 0.431950870
0.270461290 0.518540500 0.717334320
0.529275390 0.640647130 0.378372810
0.321294620 0.122559390 0.645149100
0.214532500 0.253723440 0.467975600
0.669435850 0.252519940 0.329386230
0.685256070 0.346838430 0.550822140
0.125166440 0.498150480 0.736566390
0.341266640 0.543249450 0.846744760
0.388235190 0.682660630 0.357297300
0.609443390 0.702613080 0.268413020
0.565910680 0.686480410 0.515447820
0.335152220 0.717233860 0.610713030
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)
0.46858480 0.23853611 0.47463529
0.54408580 0.47602062 0.37405806
0.33336528 0.37823663 0.66006389
0.28141541 0.63723827 0.60445133
0.33013097 0.24592270 0.56167602
0.59707362 0.33134689 0.43195087
0.27046129 0.51854050 0.71733432
0.52927539 0.64064713 0.37837281
0.32129462 0.12255939 0.64514910
0.21453250 0.25372344 0.46797560
0.66943585 0.25251994 0.32938623
0.68525607 0.34683843 0.55082214
0.12516644 0.49815048 0.73656639
0.34126664 0.54324945 0.84674476
0.38823519 0.68266063 0.35729730
0.60944339 0.70261308 0.26841302
0.56591068 0.68648041 0.51544782
0.33515222 0.71723386 0.61071303
position of ions in cartesian coordinates (Angst):
4.68584800 2.38536110 4.74635290
5.44085800 4.76020620 3.74058060
3.33365280 3.78236630 6.60063890
2.81415410 6.37238270 6.04451330
3.30130970 2.45922700 5.61676020
5.97073620 3.31346890 4.31950870
2.70461290 5.18540500 7.17334320
5.29275390 6.40647130 3.78372810
3.21294620 1.22559390 6.45149100
2.14532500 2.53723440 4.67975600
6.69435850 2.52519940 3.29386230
6.85256070 3.46838430 5.50822140
1.25166440 4.98150480 7.36566390
3.41266640 5.43249450 8.46744760
3.88235190 6.82660630 3.57297300
6.09443390 7.02613080 2.68413020
5.65910680 6.86480410 5.15447820
3.35152220 7.17233860 6.10713030
--------------------------------------------------------------------------------------------------------
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 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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 1335
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679062E+03 (-0.1429653E+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 = 909.18798928
-Hartree energ DENC = -2703.31753667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91004691
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00463752
eigenvalues EBANDS = -270.59451085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.90616915 eV
energy without entropy = 367.91080666 energy(sigma->0) = 367.90771498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3636433E+03 (-0.3489208E+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 = 909.18798928
-Hartree energ DENC = -2703.31753667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91004691
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447140
eigenvalues EBANDS = -634.24690656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.26288235 eV
energy without entropy = 4.25841096 energy(sigma->0) = 4.26139189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9987862E+02 (-0.9953920E+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 = 909.18798928
-Hartree energ DENC = -2703.31753667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91004691
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867583
eigenvalues EBANDS = -734.13973331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61573998 eV
energy without entropy = -95.63441580 energy(sigma->0) = -95.62196525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4513041E+01 (-0.4502295E+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 = 909.18798928
-Hartree energ DENC = -2703.31753667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91004691
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02926694
eigenvalues EBANDS = -738.66336555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.12878109 eV
energy without entropy = -100.15804803 energy(sigma->0) = -100.13853674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8577245E-01 (-0.8573083E-01)
number of electron 49.9999934 magnetization
augmentation part 2.6790582 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2703.31753667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91004691
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02867066
eigenvalues EBANDS = -738.74854171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21455354 eV
energy without entropy = -100.24322420 energy(sigma->0) = -100.22411043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8641255E+01 (-0.3085548E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1177228 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2806.48666114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65549957
PAW double counting = 3105.99459249 -3044.41824169
entropy T*S EENTRO = 0.02062047
eigenvalues EBANDS = -632.16224828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57329810 eV
energy without entropy = -91.59391857 energy(sigma->0) = -91.58017159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8309159E+00 (-0.1826502E+00)
number of electron 49.9999945 magnetization
augmentation part 2.0290604 magnetization
Broyden mixing:
rms(total) = 0.48249E+00 rms(broyden)= 0.48242E+00
rms(prec ) = 0.59094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
1.1408 1.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2832.84913948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74519539
PAW double counting = 4738.30074541 -4676.84679741
entropy T*S EENTRO = 0.02072383
eigenvalues EBANDS = -606.93625041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74238219 eV
energy without entropy = -90.76310602 energy(sigma->0) = -90.74929013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3894037E+00 (-0.5638982E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0521658 magnetization
Broyden mixing:
rms(total) = 0.16991E+00 rms(broyden)= 0.16990E+00
rms(prec ) = 0.23296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
2.2023 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2847.95178705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97588111
PAW double counting = 5440.07587104 -5378.62637135
entropy T*S EENTRO = 0.01996386
eigenvalues EBANDS = -592.66967655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35297847 eV
energy without entropy = -90.37294232 energy(sigma->0) = -90.35963309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9192608E-01 (-0.1445748E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0553632 magnetization
Broyden mixing:
rms(total) = 0.44063E-01 rms(broyden)= 0.44040E-01
rms(prec ) = 0.88317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
2.3438 1.1050 1.1050 1.4161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2864.37257919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02152532
PAW double counting = 5750.14731075 -5688.75562974
entropy T*S EENTRO = 0.01999068
eigenvalues EBANDS = -577.14481069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26105239 eV
energy without entropy = -90.28104307 energy(sigma->0) = -90.26771595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6900484E-02 (-0.4209834E-02)
number of electron 49.9999945 magnetization
augmentation part 2.0452586 magnetization
Broyden mixing:
rms(total) = 0.31083E-01 rms(broyden)= 0.31070E-01
rms(prec ) = 0.55370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.2554 2.2554 0.9027 1.1090 1.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2872.88774058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37180777
PAW double counting = 5780.80389217 -5719.42482010
entropy T*S EENTRO = 0.02029978
eigenvalues EBANDS = -568.96073142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25415190 eV
energy without entropy = -90.27445168 energy(sigma->0) = -90.26091849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3525436E-02 (-0.6414151E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0465838 magnetization
Broyden mixing:
rms(total) = 0.15495E-01 rms(broyden)= 0.15493E-01
rms(prec ) = 0.34799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5361
2.6543 2.0397 1.0615 1.0615 1.1997 1.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2874.56361806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35474477
PAW double counting = 5734.27419897 -5672.86524844
entropy T*S EENTRO = 0.02021631
eigenvalues EBANDS = -567.30111137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25767734 eV
energy without entropy = -90.27789365 energy(sigma->0) = -90.26441611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3338433E-02 (-0.6784752E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0508519 magnetization
Broyden mixing:
rms(total) = 0.12573E-01 rms(broyden)= 0.12563E-01
rms(prec ) = 0.23541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.7103 2.5550 0.9534 1.1308 1.1308 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2876.98060867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41716435
PAW double counting = 5728.25095008 -5666.82733973
entropy T*S EENTRO = 0.02008684
eigenvalues EBANDS = -564.96440911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26101577 eV
energy without entropy = -90.28110261 energy(sigma->0) = -90.26771138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2900265E-02 (-0.1144070E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0500585 magnetization
Broyden mixing:
rms(total) = 0.73417E-02 rms(broyden)= 0.73411E-02
rms(prec ) = 0.14928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6801
3.5612 2.4505 2.1305 0.9410 1.0869 1.0869 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2877.96118454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40673050
PAW double counting = 5710.43948870 -5649.01206854
entropy T*S EENTRO = 0.02019372
eigenvalues EBANDS = -563.98021636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26391604 eV
energy without entropy = -90.28410975 energy(sigma->0) = -90.27064727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3262131E-02 (-0.1582443E-03)
number of electron 49.9999945 magnetization
augmentation part 2.0484949 magnetization
Broyden mixing:
rms(total) = 0.56873E-02 rms(broyden)= 0.56837E-02
rms(prec ) = 0.93026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7235
4.4382 2.5273 2.3320 1.1361 1.1361 1.0305 0.8967 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.52209516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44474047
PAW double counting = 5722.35773115 -5660.93086103
entropy T*S EENTRO = 0.02020457
eigenvalues EBANDS = -562.46003864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26717817 eV
energy without entropy = -90.28738274 energy(sigma->0) = -90.27391302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2359752E-02 (-0.3810898E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0479822 magnetization
Broyden mixing:
rms(total) = 0.34785E-02 rms(broyden)= 0.34772E-02
rms(prec ) = 0.55787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
5.1502 2.6907 2.2419 1.4279 1.0610 1.0610 1.0917 1.0917 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.89123884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44850978
PAW double counting = 5723.78773814 -5662.36266233
entropy T*S EENTRO = 0.02013824
eigenvalues EBANDS = -562.09516339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26953792 eV
energy without entropy = -90.28967616 energy(sigma->0) = -90.27625067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1384679E-02 (-0.5382964E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0495007 magnetization
Broyden mixing:
rms(total) = 0.34611E-02 rms(broyden)= 0.34583E-02
rms(prec ) = 0.48616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
5.8694 2.8946 2.5203 1.8147 0.9967 0.9967 1.1156 1.1156 1.0030 1.0030
0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.83641382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43568403
PAW double counting = 5719.03110876 -5657.60266468
entropy T*S EENTRO = 0.02009507
eigenvalues EBANDS = -562.14187242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27092260 eV
energy without entropy = -90.29101766 energy(sigma->0) = -90.27762095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.8098062E-03 (-0.1119889E-04)
number of electron 49.9999945 magnetization
augmentation part 2.0493630 magnetization
Broyden mixing:
rms(total) = 0.20849E-02 rms(broyden)= 0.20846E-02
rms(prec ) = 0.27591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
6.2631 2.9099 2.3573 2.1223 1.0024 1.0024 1.1083 1.1083 1.0549 1.0549
0.9597 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.95719388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43804820
PAW double counting = 5721.51008542 -5660.08225136
entropy T*S EENTRO = 0.02010917
eigenvalues EBANDS = -562.02367042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27173240 eV
energy without entropy = -90.29184157 energy(sigma->0) = -90.27843546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2561899E-03 (-0.6308648E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0492180 magnetization
Broyden mixing:
rms(total) = 0.73037E-03 rms(broyden)= 0.72917E-03
rms(prec ) = 0.11697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.0448 3.6513 2.5914 2.1605 1.4978 1.0074 1.0074 1.0845 1.0845 1.0426
1.0426 0.9031 0.9031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.91674636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43540941
PAW double counting = 5721.65000633 -5660.22179227
entropy T*S EENTRO = 0.02011195
eigenvalues EBANDS = -562.06211814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27198859 eV
energy without entropy = -90.29210055 energy(sigma->0) = -90.27869258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.2206290E-03 (-0.2646223E-05)
number of electron 49.9999945 magnetization
augmentation part 2.0489978 magnetization
Broyden mixing:
rms(total) = 0.53267E-03 rms(broyden)= 0.53225E-03
rms(prec ) = 0.73831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.3822 3.9666 2.6843 2.2852 1.8083 0.9950 0.9950 1.0587 1.0587 1.0885
1.0885 1.0013 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.94174208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43684689
PAW double counting = 5723.32554385 -5661.89780518
entropy T*S EENTRO = 0.02010935
eigenvalues EBANDS = -562.03830254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27220922 eV
energy without entropy = -90.29231857 energy(sigma->0) = -90.27891234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7695699E-04 (-0.7970270E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0488990 magnetization
Broyden mixing:
rms(total) = 0.62031E-03 rms(broyden)= 0.62024E-03
rms(prec ) = 0.77608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.6701 4.5683 2.6344 2.6344 2.0323 1.6537 1.0127 1.0127 1.0983 1.0983
1.0574 1.0574 0.9413 0.9111 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.93191983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43676935
PAW double counting = 5723.19009109 -5661.76249688
entropy T*S EENTRO = 0.02010916
eigenvalues EBANDS = -562.04797955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27228618 eV
energy without entropy = -90.29239534 energy(sigma->0) = -90.27898923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4216430E-04 (-0.8454202E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0489121 magnetization
Broyden mixing:
rms(total) = 0.21651E-03 rms(broyden)= 0.21632E-03
rms(prec ) = 0.28227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9299
7.6643 4.5918 2.6588 2.6588 2.0201 1.7363 1.0068 1.0068 1.0683 1.0683
1.0529 1.0529 0.9152 0.9067 0.9067 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.91132322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43583546
PAW double counting = 5722.16080376 -5660.73312428
entropy T*S EENTRO = 0.02010437
eigenvalues EBANDS = -562.06776491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27232834 eV
energy without entropy = -90.29243272 energy(sigma->0) = -90.27902980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.4230369E-05 (-0.4652718E-06)
number of electron 49.9999945 magnetization
augmentation part 2.0489121 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.18798928
-Hartree energ DENC = -2879.90621034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43548580
PAW double counting = 5721.94932552 -5660.52153222
entropy T*S EENTRO = 0.02010078
eigenvalues EBANDS = -562.07264259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27233257 eV
energy without entropy = -90.29243336 energy(sigma->0) = -90.27903284
--------------------------------------------------------------------------------------------------------
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 -79.6127 2 -79.6719 3 -79.6012 4 -79.7327 5 -93.1039
6 -93.0609 7 -92.9713 8 -92.7713 9 -39.6733 10 -39.6284
11 -39.5776 12 -39.5584 13 -39.4311 14 -39.6535 15 -39.5602
16 -39.7451 17 -39.8108 18 -44.1328
E-fermi : -5.7177 XC(G=0): -2.6447 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.744 20.544 0.060 0.028 -0.008 -0.076 -0.035 0.010
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-0.022 0.028 0.012 -10.235 0.061 -0.016 12.641 -0.081
0.006 -0.008 -0.037 0.061 -10.328 0.050 -0.081 12.765
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total augmentation occupancy for first ion, spin component: 1
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0.165 0.153 2.277 -0.021 0.073 0.286 -0.016 0.051
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-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 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 -42.57516 1074.93132 -123.17027 -61.28001 -44.55581 -591.19529
Hartree 724.68553 1463.16612 692.07682 -62.59239 -26.01012 -434.60364
E(xc) -204.36364 -203.33554 -204.47367 0.10436 0.00139 -0.27998
Local -1268.96018 -3080.67112 -1164.89471 132.88105 70.16153 1016.42037
n-local 16.66954 15.82766 16.03559 -0.42775 -1.06461 -0.11037
augment 7.71002 5.99213 8.28615 -0.57923 0.11291 0.26338
Kinetic 757.40910 712.42340 765.68335 -7.11713 1.77736 8.76605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8917365 -4.1329615 -2.9236934 0.9889123 0.4226465 -0.7394857
in kB -3.0308974 -6.6217373 -4.6842752 1.5844128 0.6771546 -1.1847873
external PRESSURE = -4.7789700 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.189E+03 0.631E+02 0.372E+02 -.208E+03 -.721E+02 -.255E+01 0.193E+02 0.899E+01 -.655E-04 -.119E-02 0.126E-03
-.555E+02 -.433E+02 0.135E+03 0.477E+02 0.392E+02 -.147E+03 0.801E+01 0.399E+01 0.122E+02 0.499E-03 0.226E-03 -.259E-03
0.188E+02 0.538E+02 -.134E+03 -.600E+01 -.558E+02 0.143E+03 -.128E+02 0.162E+01 -.839E+01 -.210E-03 -.316E-03 0.338E-03
0.998E+02 -.142E+03 0.334E+02 -.122E+03 0.132E+03 -.592E+02 0.218E+02 0.101E+02 0.258E+02 -.501E-03 0.982E-03 -.282E-03
0.118E+03 0.133E+03 -.683E+01 -.121E+03 -.136E+03 0.607E+01 0.239E+01 0.232E+01 0.960E+00 -.594E-03 -.751E-03 0.112E-03
-.166E+03 0.573E+02 0.256E+02 0.170E+03 -.596E+02 -.245E+02 -.374E+01 0.228E+01 -.106E+01 0.105E-02 -.113E-02 0.404E-03
0.778E+02 -.383E+02 -.153E+03 -.805E+02 0.387E+02 0.156E+03 0.245E+01 -.696E+00 -.282E+01 -.311E-03 0.111E-02 -.264E-03
-.317E+02 -.143E+03 0.491E+02 0.303E+02 0.146E+03 -.487E+02 0.117E+01 -.406E+01 -.425E+00 -.124E-03 0.171E-02 0.867E-04
0.119E+02 0.422E+02 -.257E+02 -.121E+02 -.447E+02 0.275E+02 0.191E+00 0.259E+01 -.176E+01 -.675E-04 -.135E-03 0.168E-04
0.447E+02 0.135E+02 0.279E+02 -.471E+02 -.133E+02 -.299E+02 0.244E+01 -.160E+00 0.199E+01 -.902E-04 -.954E-04 0.340E-04
-.339E+02 0.269E+02 0.329E+02 0.355E+02 -.285E+02 -.353E+02 -.157E+01 0.176E+01 0.219E+01 0.123E-03 -.161E-03 -.370E-04
-.430E+02 0.314E+01 -.306E+02 0.449E+02 -.263E+01 0.332E+02 -.188E+01 -.266E+00 -.252E+01 0.159E-03 -.719E-04 0.945E-04
0.492E+02 0.112E+01 -.203E+02 -.525E+02 -.157E+01 0.207E+02 0.316E+01 0.428E+00 -.397E+00 -.874E-04 0.309E-04 0.180E-04
-.111E+02 -.119E+02 -.471E+02 0.126E+02 0.126E+02 0.497E+02 -.146E+01 -.437E+00 -.272E+01 0.392E-05 0.700E-04 0.867E-04
0.282E+02 -.257E+02 0.235E+02 -.313E+02 0.265E+02 -.240E+02 0.301E+01 -.887E+00 0.414E+00 -.212E-04 0.171E-03 0.408E-04
-.228E+02 -.255E+02 0.311E+02 0.246E+02 0.268E+02 -.333E+02 -.161E+01 -.129E+01 0.231E+01 0.183E-04 0.165E-03 -.315E-04
-.237E+02 -.286E+02 -.253E+02 0.247E+02 0.297E+02 0.281E+02 -.736E+00 -.901E+00 -.283E+01 -.287E-04 0.170E-03 0.455E-04
-.398E+02 -.914E+02 -.101E+02 0.445E+02 0.984E+02 0.106E+02 -.459E+01 -.709E+01 -.326E+00 -.422E-03 -.480E-03 -.486E-04
-----------------------------------------------------------------------------------------------
-.137E+02 -.286E+02 -.316E+02 0.142E-13 -.426E-13 0.533E-13 0.137E+02 0.286E+02 0.316E+02 -.672E-03 0.311E-03 0.481E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68585 2.38536 4.74635 -0.083148 -0.074473 0.008103
5.44086 4.76021 3.74058 0.210926 -0.109971 -0.052508
3.33365 3.78237 6.60064 0.093092 -0.331578 -0.202386
2.81415 6.37238 6.04451 -0.054469 0.137187 -0.030513
3.30131 2.45923 5.61676 -0.116371 0.201563 0.204968
5.97074 3.31347 4.31951 -0.021865 0.012237 -0.002449
2.70461 5.18541 7.17334 -0.203439 -0.304060 0.174544
5.29275 6.40647 3.78373 -0.211297 -0.197936 -0.050827
3.21295 1.22559 6.45149 0.037451 0.072154 -0.000322
2.14532 2.53723 4.67976 -0.011044 0.031024 0.009602
6.69436 2.52520 3.29386 -0.011142 0.157544 -0.216898
6.85256 3.46838 5.50822 -0.014183 0.239733 0.051222
1.25166 4.98150 7.36566 -0.135395 -0.022585 0.099560
3.41267 5.43249 8.46745 0.005940 0.228944 -0.171320
3.88235 6.82661 3.57297 -0.058841 -0.106820 -0.115514
6.09443 7.02613 2.68413 0.162396 -0.061827 0.189490
5.65911 6.86480 5.15448 0.254159 0.166481 -0.024598
3.35152 7.17234 6.10713 0.157229 -0.037619 0.129847
-----------------------------------------------------------------------------------
total drift: -0.009400 -0.007986 0.004610
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2723325741 eV
energy without entropy= -90.2924333590 energy(sigma->0) = -90.27903284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.975 0.005 4.218
2 1.231 2.974 0.004 4.209
3 1.234 2.977 0.004 4.215
4 1.241 2.961 0.010 4.211
5 0.670 0.955 0.306 1.931
6 0.670 0.957 0.306 1.933
7 0.672 0.964 0.307 1.944
8 0.686 0.974 0.202 1.863
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.233
User time (sec): 157.485
System time (sec): 0.748
Elapsed time (sec): 158.389
Maximum memory used (kb): 894496.
Average memory used (kb): N/A
Minor page faults: 111422
Major page faults: 0
Voluntary context switches: 2512