./iterations/neb0_image03_iter113_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 01:45:00
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 0.466 0.239 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.63 8 1.65
3 0.323 0.363 0.678- 7 1.64 5 1.64
4 0.320 0.610 0.589- 18 0.97 7 1.65
5 0.329 0.236 0.575- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.538 0.647 0.380- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.330 0.111 0.656- 5 1.49
10 0.211 0.239 0.483- 5 1.49
11 0.651 0.271 0.318- 6 1.49
12 0.683 0.359 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.555 0.842- 7 1.49
15 0.405 0.708 0.355- 8 1.48
16 0.628 0.683 0.267- 8 1.49
17 0.594 0.699 0.508- 8 1.49
18 0.294 0.704 0.589- 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)
0.466493750 0.238704200 0.485668640
0.526189670 0.481819500 0.385034310
0.323188270 0.363122220 0.678441570
0.320125070 0.610119070 0.589467800
0.328667660 0.235842840 0.575288620
0.586801440 0.338558400 0.434222890
0.269794590 0.513627830 0.714131880
0.537528840 0.646732220 0.380207740
0.330342430 0.110600350 0.655891790
0.211266570 0.239223650 0.483373300
0.650978230 0.270889260 0.318481740
0.683474000 0.358945010 0.546557920
0.121367330 0.515201760 0.722996930
0.332746460 0.555143490 0.842108120
0.405148550 0.708206730 0.355060300
0.628018540 0.682838810 0.267154870
0.593701960 0.699320350 0.507813750
0.294252780 0.703622310 0.589155800
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)
0.46649375 0.23870420 0.48566864
0.52618967 0.48181950 0.38503431
0.32318827 0.36312222 0.67844157
0.32012507 0.61011907 0.58946780
0.32866766 0.23584284 0.57528862
0.58680144 0.33855840 0.43422289
0.26979459 0.51362783 0.71413188
0.53752884 0.64673222 0.38020774
0.33034243 0.11060035 0.65589179
0.21126657 0.23922365 0.48337330
0.65097823 0.27088926 0.31848174
0.68347400 0.35894501 0.54655792
0.12136733 0.51520176 0.72299693
0.33274646 0.55514349 0.84210812
0.40514855 0.70820673 0.35506030
0.62801854 0.68283881 0.26715487
0.59370196 0.69932035 0.50781375
0.29425278 0.70362231 0.58915580
position of ions in cartesian coordinates (Angst):
4.66493750 2.38704200 4.85668640
5.26189670 4.81819500 3.85034310
3.23188270 3.63122220 6.78441570
3.20125070 6.10119070 5.89467800
3.28667660 2.35842840 5.75288620
5.86801440 3.38558400 4.34222890
2.69794590 5.13627830 7.14131880
5.37528840 6.46732220 3.80207740
3.30342430 1.10600350 6.55891790
2.11266570 2.39223650 4.83373300
6.50978230 2.70889260 3.18481740
6.83474000 3.58945010 5.46557920
1.21367330 5.15201760 7.22996930
3.32746460 5.55143490 8.42108120
4.05148550 7.08206730 3.55060300
6.28018540 6.82838810 2.67154870
5.93701960 6.99320350 5.07813750
2.94252780 7.03622310 5.89155800
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1342
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3669283E+03 (-0.1432087E+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 = 959.15932271
-Hartree energ DENC = -2752.93554807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95946886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00088147
eigenvalues EBANDS = -271.98060186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.92834110 eV
energy without entropy = 366.92745963 energy(sigma->0) = 366.92804728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3641305E+03 (-0.3516661E+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 = 959.15932271
-Hartree energ DENC = -2752.93554807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95946886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148320
eigenvalues EBANDS = -636.11173938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.79780531 eV
energy without entropy = 2.79632211 energy(sigma->0) = 2.79731091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9849887E+02 (-0.9818486E+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 = 959.15932271
-Hartree energ DENC = -2752.93554807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95946886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02397115
eigenvalues EBANDS = -734.63309720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70106455 eV
energy without entropy = -95.72503571 energy(sigma->0) = -95.70905494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4491136E+01 (-0.4481487E+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 = 959.15932271
-Hartree energ DENC = -2752.93554807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95946886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02840433
eigenvalues EBANDS = -739.12866685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19220103 eV
energy without entropy = -100.22060536 energy(sigma->0) = -100.20166914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8839494E-01 (-0.8836003E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6717276 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2752.93554807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95946886
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02799543
eigenvalues EBANDS = -739.21665289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28059596 eV
energy without entropy = -100.30859140 energy(sigma->0) = -100.28992777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8597356E+01 (-0.3063696E+01)
number of electron 50.0000028 magnetization
augmentation part 2.1122435 magnetization
Broyden mixing:
rms(total) = 0.11637E+01 rms(broyden)= 0.11634E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2856.19541654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66736215
PAW double counting = 3107.41210612 -3045.82738300
entropy T*S EENTRO = 0.02587815
eigenvalues EBANDS = -632.56026049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68323970 eV
energy without entropy = -91.70911785 energy(sigma->0) = -91.69186575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8467082E+00 (-0.1833169E+00)
number of electron 50.0000029 magnetization
augmentation part 2.0252549 magnetization
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.59280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
1.1389 1.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2883.28818887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78385486
PAW double counting = 4734.87734912 -4673.41188740
entropy T*S EENTRO = 0.02612061
eigenvalues EBANDS = -606.61825376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83653152 eV
energy without entropy = -90.86265213 energy(sigma->0) = -90.84523839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4039359E+00 (-0.5679727E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0481468 magnetization
Broyden mixing:
rms(total) = 0.16625E+00 rms(broyden)= 0.16623E+00
rms(prec ) = 0.23275E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.1810 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2898.90706918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03996656
PAW double counting = 5458.02090181 -5396.56159270
entropy T*S EENTRO = 0.02597502
eigenvalues EBANDS = -591.84525105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43259562 eV
energy without entropy = -90.45857064 energy(sigma->0) = -90.44125396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9503252E-01 (-0.1305746E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0519000 magnetization
Broyden mixing:
rms(total) = 0.45550E-01 rms(broyden)= 0.45523E-01
rms(prec ) = 0.93705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4160
2.3009 1.1617 1.1617 1.0396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2914.83532038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03772903
PAW double counting = 5755.24683016 -5693.84108343
entropy T*S EENTRO = 0.02470358
eigenvalues EBANDS = -576.76489597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33756310 eV
energy without entropy = -90.36226667 energy(sigma->0) = -90.34579762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8437133E-02 (-0.3809148E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0435316 magnetization
Broyden mixing:
rms(total) = 0.33391E-01 rms(broyden)= 0.33375E-01
rms(prec ) = 0.64875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
2.1398 1.8874 1.0975 1.0975 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2921.76091104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33391761
PAW double counting = 5786.39603617 -5725.00309060
entropy T*S EENTRO = 0.02512203
eigenvalues EBANDS = -570.11467404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32912596 eV
energy without entropy = -90.35424799 energy(sigma->0) = -90.33749997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2723988E-02 (-0.7900911E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0452733 magnetization
Broyden mixing:
rms(total) = 0.14781E-01 rms(broyden)= 0.14767E-01
rms(prec ) = 0.40039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.5601 2.3597 1.0803 1.0803 0.9142 0.9142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2924.74845658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36889988
PAW double counting = 5750.38477052 -5688.96269633
entropy T*S EENTRO = 0.02598122
eigenvalues EBANDS = -567.19482258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33184995 eV
energy without entropy = -90.35783117 energy(sigma->0) = -90.34051036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1872750E-02 (-0.3251521E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0451323 magnetization
Broyden mixing:
rms(total) = 0.11305E-01 rms(broyden)= 0.11303E-01
rms(prec ) = 0.25566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
2.8829 2.6283 1.1914 1.1914 1.0270 0.9925 0.9925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2928.11771930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46603578
PAW double counting = 5745.46131883 -5684.02849127
entropy T*S EENTRO = 0.02575571
eigenvalues EBANDS = -563.93509635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33372270 eV
energy without entropy = -90.35947841 energy(sigma->0) = -90.34230794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4766882E-02 (-0.3183783E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0459117 magnetization
Broyden mixing:
rms(total) = 0.85111E-02 rms(broyden)= 0.85044E-02
rms(prec ) = 0.15245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
3.4920 2.4929 2.3017 1.1259 1.1259 0.9294 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2930.01379658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47432348
PAW double counting = 5728.21950214 -5666.77442081
entropy T*S EENTRO = 0.02555287
eigenvalues EBANDS = -562.06412459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33848958 eV
energy without entropy = -90.36404245 energy(sigma->0) = -90.34700721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4269223E-02 (-0.1022354E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0439665 magnetization
Broyden mixing:
rms(total) = 0.44653E-02 rms(broyden)= 0.44631E-02
rms(prec ) = 0.79604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
4.6469 2.5917 2.3097 1.1698 1.1069 1.1069 0.9288 0.9709 0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.31156807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50909197
PAW double counting = 5737.15140047 -5675.70979076
entropy T*S EENTRO = 0.02563656
eigenvalues EBANDS = -560.80200288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34275880 eV
energy without entropy = -90.36839536 energy(sigma->0) = -90.35130432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1957322E-02 (-0.3664462E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0444654 magnetization
Broyden mixing:
rms(total) = 0.24394E-02 rms(broyden)= 0.24371E-02
rms(prec ) = 0.48210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7874
5.3415 2.6668 2.3241 1.2245 1.2245 0.9415 1.0903 1.0903 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.45377801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49828205
PAW double counting = 5731.04421213 -5669.60034398
entropy T*S EENTRO = 0.02568295
eigenvalues EBANDS = -560.65324519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34471613 eV
energy without entropy = -90.37039908 energy(sigma->0) = -90.35327711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1608315E-02 (-0.1298993E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0448123 magnetization
Broyden mixing:
rms(total) = 0.12035E-02 rms(broyden)= 0.12031E-02
rms(prec ) = 0.26358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9122
6.1259 2.9788 2.5346 2.0219 0.9841 0.9841 1.1282 1.1282 0.9232 1.1125
1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.46200495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49044770
PAW double counting = 5730.23829655 -5668.79421076
entropy T*S EENTRO = 0.02565985
eigenvalues EBANDS = -560.63898675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34632444 eV
energy without entropy = -90.37198429 energy(sigma->0) = -90.35487772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1042904E-02 (-0.1097348E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0447643 magnetization
Broyden mixing:
rms(total) = 0.69695E-03 rms(broyden)= 0.69673E-03
rms(prec ) = 0.11884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0104
7.0207 3.5663 2.4665 2.3819 0.9881 0.9881 1.2919 1.2919 1.1246 1.1246
0.9301 0.9500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.51299611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48847132
PAW double counting = 5731.85406047 -5670.41044279
entropy T*S EENTRO = 0.02567373
eigenvalues EBANDS = -560.58660787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34736735 eV
energy without entropy = -90.37304107 energy(sigma->0) = -90.35592525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2735106E-03 (-0.2504488E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0447578 magnetization
Broyden mixing:
rms(total) = 0.40391E-03 rms(broyden)= 0.40379E-03
rms(prec ) = 0.63643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.2717 3.8760 2.4507 2.4507 1.6354 0.9868 0.9868 1.2792 1.2792 1.1129
1.1129 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.48257951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48634674
PAW double counting = 5731.80461720 -5670.36063170
entropy T*S EENTRO = 0.02567380
eigenvalues EBANDS = -560.61554129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34764086 eV
energy without entropy = -90.37331466 energy(sigma->0) = -90.35619879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1116207E-03 (-0.8449898E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0447394 magnetization
Broyden mixing:
rms(total) = 0.17178E-03 rms(broyden)= 0.17169E-03
rms(prec ) = 0.30217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0832
7.6830 4.4186 2.6190 2.3456 2.2874 1.3204 1.3204 0.9874 0.9874 1.1316
1.1316 0.9952 0.9952 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.47730343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48686241
PAW double counting = 5732.27638966 -5670.83235555
entropy T*S EENTRO = 0.02566677
eigenvalues EBANDS = -560.62148624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34775248 eV
energy without entropy = -90.37341925 energy(sigma->0) = -90.35630807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4702636E-04 (-0.6528717E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0447063 magnetization
Broyden mixing:
rms(total) = 0.15442E-03 rms(broyden)= 0.15436E-03
rms(prec ) = 0.20734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
7.7469 4.7699 2.8307 2.5167 2.0195 1.3971 1.3971 1.4194 0.9865 0.9865
1.1013 1.1013 1.0229 0.9833 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.48158095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48746329
PAW double counting = 5732.34191361 -5670.89798727
entropy T*S EENTRO = 0.02566836
eigenvalues EBANDS = -560.61775044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34779950 eV
energy without entropy = -90.37346786 energy(sigma->0) = -90.35635562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1213370E-04 (-0.1689236E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0447008 magnetization
Broyden mixing:
rms(total) = 0.83722E-04 rms(broyden)= 0.83675E-04
rms(prec ) = 0.12216E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0876
7.7909 4.9584 2.9916 2.6186 2.0326 1.7139 1.3932 1.3932 0.9879 0.9879
1.3393 1.1256 1.1256 1.0719 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.48182961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48734168
PAW double counting = 5732.03683167 -5670.59292713
entropy T*S EENTRO = 0.02567096
eigenvalues EBANDS = -560.61737311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34781164 eV
energy without entropy = -90.37348259 energy(sigma->0) = -90.35636862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4519963E-05 (-0.9832325E-07)
number of electron 50.0000028 magnetization
augmentation part 2.0447008 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 959.15932271
-Hartree energ DENC = -2931.48063178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48721271
PAW double counting = 5731.88904479 -5670.44516581
entropy T*S EENTRO = 0.02566963
eigenvalues EBANDS = -560.61841960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34781616 eV
energy without entropy = -90.37348579 energy(sigma->0) = -90.35637270
--------------------------------------------------------------------------------------------------------
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 -79.6253 2 -79.5501 3 -79.7066 4 -79.6524 5 -93.1362
6 -93.0214 7 -92.9845 8 -92.5829 9 -39.7020 10 -39.6734
11 -39.5588 12 -39.5751 13 -39.5216 14 -39.5224 15 -39.5883
16 -39.4419 17 -39.5516 18 -44.0480
E-fermi : -5.7036 XC(G=0): -2.6445 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2731 2.00000
2 -23.9537 2.00000
3 -23.6305 2.00000
4 -23.2911 2.00000
5 -14.0416 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.747 20.549 0.058 0.024 -0.011 -0.073 -0.030 0.014
-0.046 0.058 -10.244 0.018 -0.042 12.653 -0.024 0.056
-0.018 0.024 0.018 -10.243 0.063 -0.024 12.652 -0.084
0.009 -0.011 -0.042 0.063 -10.322 0.056 -0.084 12.758
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-0.011 0.014 0.056 -0.084 12.758 -0.075 0.113 -15.688
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.158 0.063 -0.030 0.064 0.026 -0.012
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0.158 0.148 2.280 -0.036 0.082 0.289 -0.025 0.057
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-0.012 -0.006 0.057 -0.087 0.396 0.016 -0.024 0.073
------------------------ 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 -95.06075 1129.08737 -74.86937 -49.09542 -97.19094 -659.12896
Hartree 694.15095 1501.58612 735.74067 -31.55854 -59.12075 -473.38738
E(xc) -204.48139 -203.34625 -204.51480 -0.06040 -0.09785 -0.41021
Local -1192.24778 -3167.06815 -1257.07615 74.59252 152.77079 1118.93331
n-local 16.29276 16.50176 16.38362 -0.56739 -0.12882 0.35567
augment 8.09120 5.57763 8.14644 0.42418 0.17329 0.50264
Kinetic 763.06192 707.22782 766.02095 6.22397 3.46110 12.74654
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6600420 -2.9006474 -2.6355857 -0.0410782 -0.1331792 -0.3884033
in kB -4.2618590 -4.6473515 -4.2226757 -0.0658146 -0.2133766 -0.6222909
external PRESSURE = -4.3772954 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
-----------------------------------------------------------------------------------------------
-.459E+02 0.189E+03 0.593E+02 0.496E+02 -.207E+03 -.669E+02 -.374E+01 0.187E+02 0.761E+01 0.748E-04 -.292E-03 0.540E-05
-.337E+02 -.401E+02 0.134E+03 0.193E+02 0.368E+02 -.143E+03 0.143E+02 0.341E+01 0.904E+01 0.160E-03 0.665E-04 0.197E-04
0.391E+02 0.705E+02 -.162E+03 -.292E+02 -.755E+02 0.175E+03 -.986E+01 0.486E+01 -.134E+02 -.529E-04 -.183E-03 0.106E-03
0.389E+02 -.134E+03 0.282E+02 -.190E+02 0.114E+03 -.520E+02 -.199E+02 0.202E+02 0.238E+02 0.167E-03 0.155E-03 0.349E-04
0.110E+03 0.143E+03 -.573E+01 -.113E+03 -.145E+03 0.529E+01 0.257E+01 0.215E+01 0.366E+00 -.134E-03 0.129E-03 0.312E-03
-.166E+03 0.610E+02 0.348E+02 0.170E+03 -.615E+02 -.350E+02 -.357E+01 0.343E+00 0.287E+00 0.185E-03 -.307E-04 -.684E-04
0.100E+03 -.589E+02 -.148E+03 -.102E+03 0.609E+02 0.150E+03 0.192E+01 -.191E+01 -.227E+01 0.154E-03 -.303E-03 -.973E-04
-.472E+02 -.144E+03 0.547E+02 0.481E+02 0.148E+03 -.552E+02 -.828E+00 -.420E+01 0.488E+00 0.123E-04 0.129E-03 0.166E-04
0.865E+01 0.434E+02 -.255E+02 -.860E+01 -.461E+02 0.272E+02 -.473E-01 0.265E+01 -.172E+01 -.899E-05 -.129E-04 -.145E-04
0.450E+02 0.155E+02 0.270E+02 -.475E+02 -.154E+02 -.290E+02 0.247E+01 -.705E-01 0.195E+01 -.105E-04 -.266E-04 0.226E-04
-.319E+02 0.248E+02 0.374E+02 0.333E+02 -.262E+02 -.399E+02 -.136E+01 0.145E+01 0.249E+01 0.299E-04 -.505E-04 -.387E-05
-.453E+02 0.213E+01 -.281E+02 0.472E+02 -.169E+01 0.304E+02 -.201E+01 -.408E+00 -.234E+01 0.269E-04 -.288E-04 -.961E-05
0.498E+02 -.636E+01 -.161E+02 -.530E+02 0.637E+01 0.163E+02 0.315E+01 -.300E-01 -.179E+00 0.831E-06 -.240E-04 0.434E-05
-.818E+01 -.174E+02 -.475E+02 0.954E+01 0.182E+02 0.503E+02 -.137E+01 -.885E+00 -.274E+01 0.381E-05 -.764E-05 -.749E-05
0.252E+02 -.308E+02 0.238E+02 -.282E+02 0.321E+02 -.244E+02 0.283E+01 -.130E+01 0.530E+00 0.347E-04 0.416E-04 0.202E-04
-.269E+02 -.212E+02 0.329E+02 0.288E+02 0.220E+02 -.352E+02 -.186E+01 -.746E+00 0.235E+01 -.141E-05 0.436E-04 0.244E-05
-.278E+02 -.293E+02 -.235E+02 0.290E+02 0.304E+02 0.262E+02 -.115E+01 -.109E+01 -.267E+01 -.246E-04 0.363E-04 -.221E-04
0.325E+02 -.102E+03 -.472E+00 -.346E+02 0.110E+03 0.216E+00 0.208E+01 -.802E+01 0.256E+00 0.367E-04 -.743E-05 0.202E-05
-----------------------------------------------------------------------------------------------
0.164E+02 -.351E+02 -.239E+02 -.711E-14 -.284E-13 0.665E-13 -.164E+02 0.351E+02 0.239E+02 0.654E-03 -.366E-03 0.324E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66494 2.38704 4.85669 -0.078532 0.057885 0.051942
5.26190 4.81820 3.85034 -0.022668 0.169032 -0.053630
3.23188 3.63122 6.78442 -0.005563 -0.081886 0.050647
3.20125 6.10119 5.89468 0.008995 0.101941 -0.011628
3.28668 2.35843 5.75289 0.085341 -0.033755 -0.072063
5.86801 3.38558 4.34223 0.060353 -0.145385 0.014535
2.69795 5.13628 7.14132 -0.017885 0.025140 0.025822
5.37529 6.46732 3.80208 0.084712 -0.141764 0.007169
3.30342 1.10600 6.55892 -0.000148 0.033516 -0.009030
2.11267 2.39224 4.83373 0.006002 0.010800 0.012086
6.50978 2.70889 3.18482 0.019506 -0.007919 0.003719
6.83474 3.58945 5.46558 -0.042932 0.032958 -0.049876
1.21367 5.15202 7.22997 -0.075456 -0.024411 0.042109
3.32746 5.55143 8.42108 -0.005756 -0.023760 0.064709
4.05149 7.08207 3.55060 -0.109034 0.003603 -0.084692
6.28019 6.82839 2.67155 0.058690 0.023636 -0.004567
5.93702 6.99320 5.07814 0.056883 0.022592 0.012689
2.94253 7.03622 5.89156 -0.022507 -0.022221 0.000060
-----------------------------------------------------------------------------------
total drift: 0.029131 -0.006954 -0.003705
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3478161568 eV
energy without entropy= -90.3734857892 energy(sigma->0) = -90.35637270
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.212
2 1.233 2.977 0.005 4.214
3 1.233 2.982 0.005 4.220
4 1.244 2.952 0.010 4.207
5 0.671 0.956 0.307 1.934
6 0.670 0.959 0.310 1.939
7 0.674 0.965 0.304 1.943
8 0.687 0.975 0.203 1.864
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 157.966
User time (sec): 157.070
System time (sec): 0.896
Elapsed time (sec): 158.268
Maximum memory used (kb): 887816.
Average memory used (kb): N/A
Minor page faults: 176467
Major page faults: 0
Voluntary context switches: 3346