./iterations/neb0_image01_iter298_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 10:24:32
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 0.461 0.259 0.481- 6 1.63 5 1.64
2 0.550 0.480 0.354- 6 1.64 8 1.64
3 0.323 0.365 0.688- 5 1.64 7 1.64
4 0.278 0.626 0.613- 18 0.97 7 1.66
5 0.327 0.246 0.575- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.255 0.489- 5 1.48
11 0.659 0.253 0.328- 6 1.48
12 0.682 0.371 0.543- 6 1.49
13 0.109 0.492 0.739- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.689 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.692 0.501- 8 1.50
18 0.359 0.679 0.618- 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)
0.460594520 0.259327650 0.480820440
0.549737300 0.480116390 0.353756000
0.322728970 0.365180270 0.688110720
0.278088730 0.625574740 0.613430480
0.327391700 0.246126990 0.575445620
0.592324090 0.340074160 0.427626120
0.255241240 0.509290170 0.729135790
0.540774980 0.644211150 0.359141290
0.334860240 0.115865920 0.645772970
0.207296330 0.254674140 0.488657330
0.659366000 0.253438680 0.328020130
0.681579710 0.370992940 0.542512110
0.108545400 0.492150480 0.739348570
0.317641490 0.552040060 0.856822170
0.411238410 0.688997180 0.301579950
0.653586030 0.703814380 0.282004540
0.549979670 0.691505330 0.501170640
0.359111130 0.679136930 0.617703010
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)
0.46059452 0.25932765 0.48082044
0.54973730 0.48011639 0.35375600
0.32272897 0.36518027 0.68811072
0.27808873 0.62557474 0.61343048
0.32739170 0.24612699 0.57544562
0.59232409 0.34007416 0.42762612
0.25524124 0.50929017 0.72913579
0.54077498 0.64421115 0.35914129
0.33486024 0.11586592 0.64577297
0.20729633 0.25467414 0.48865733
0.65936600 0.25343868 0.32802013
0.68157971 0.37099294 0.54251211
0.10854540 0.49215048 0.73934857
0.31764149 0.55204006 0.85682217
0.41123841 0.68899718 0.30157995
0.65358603 0.70381438 0.28200454
0.54997967 0.69150533 0.50117064
0.35911113 0.67913693 0.61770301
position of ions in cartesian coordinates (Angst):
4.60594520 2.59327650 4.80820440
5.49737300 4.80116390 3.53756000
3.22728970 3.65180270 6.88110720
2.78088730 6.25574740 6.13430480
3.27391700 2.46126990 5.75445620
5.92324090 3.40074160 4.27626120
2.55241240 5.09290170 7.29135790
5.40774980 6.44211150 3.59141290
3.34860240 1.15865920 6.45772970
2.07296330 2.54674140 4.88657330
6.59366000 2.53438680 3.28020130
6.81579710 3.70992940 5.42512110
1.08545400 4.92150480 7.39348570
3.17641490 5.52040060 8.56822170
4.11238410 6.88997180 3.01579950
6.53586030 7.03814380 2.82004540
5.49979670 6.91505330 5.01170640
3.59111130 6.79136930 6.17703010
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1354
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636753E+03 (-0.1433468E+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 = 854.44201088
-Hartree energ DENC = -2648.04992971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90305192
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01157886
eigenvalues EBANDS = -275.35619243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.67533750 eV
energy without entropy = 363.66375864 energy(sigma->0) = 363.67147788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3605052E+03 (-0.3481944E+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 = 854.44201088
-Hartree energ DENC = -2648.04992971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90305192
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146124
eigenvalues EBANDS = -635.85128053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17013179 eV
energy without entropy = 3.16867054 energy(sigma->0) = 3.16964471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9885901E+02 (-0.9852164E+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 = 854.44201088
-Hartree energ DENC = -2648.04992971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90305192
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02180074
eigenvalues EBANDS = -734.73063303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68888122 eV
energy without entropy = -95.71068196 energy(sigma->0) = -95.69614813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4572231E+01 (-0.4559287E+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 = 854.44201088
-Hartree energ DENC = -2648.04992971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90305192
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03160608
eigenvalues EBANDS = -739.31266890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26111174 eV
energy without entropy = -100.29271783 energy(sigma->0) = -100.27164710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8794672E-01 (-0.8789999E-01)
number of electron 50.0000128 magnetization
augmentation part 2.6714541 magnetization
Broyden mixing:
rms(total) = 0.22291E+01 rms(broyden)= 0.22281E+01
rms(prec ) = 0.27387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2648.04992971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90305192
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03116022
eigenvalues EBANDS = -739.40016975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34905846 eV
energy without entropy = -100.38021868 energy(sigma->0) = -100.35944520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8636101E+01 (-0.3086305E+01)
number of electron 50.0000114 magnetization
augmentation part 2.1098061 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2751.14460449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67630737
PAW double counting = 3115.60275028 -3054.02122854
entropy T*S EENTRO = 0.01939526
eigenvalues EBANDS = -632.92273947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71295752 eV
energy without entropy = -91.73235279 energy(sigma->0) = -91.71942261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8213348E+00 (-0.1852284E+00)
number of electron 50.0000111 magnetization
augmentation part 2.0222824 magnetization
Broyden mixing:
rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00
rms(prec ) = 0.59012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
1.1402 1.3871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2777.58422888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78362756
PAW double counting = 4760.18950935 -4698.72395276
entropy T*S EENTRO = 0.01870839
eigenvalues EBANDS = -607.65244847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89162274 eV
energy without entropy = -90.91033112 energy(sigma->0) = -90.89785887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3811436E+00 (-0.5596686E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0456997 magnetization
Broyden mixing:
rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00
rms(prec ) = 0.22838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2076 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2792.54616040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02295677
PAW double counting = 5479.85107642 -5418.38841293
entropy T*S EENTRO = 0.01872317
eigenvalues EBANDS = -593.54582423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51047913 eV
energy without entropy = -90.52920229 energy(sigma->0) = -90.51672018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8557603E-01 (-0.1359590E-01)
number of electron 50.0000111 magnetization
augmentation part 2.0491088 magnetization
Broyden mixing:
rms(total) = 0.42757E-01 rms(broyden)= 0.42734E-01
rms(prec ) = 0.85083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
2.3710 1.1115 1.1115 1.4833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2808.57396266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05802862
PAW double counting = 5793.85190359 -5732.44563799
entropy T*S EENTRO = 0.01854373
eigenvalues EBANDS = -578.41094046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42490310 eV
energy without entropy = -90.44344683 energy(sigma->0) = -90.43108434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5436350E-02 (-0.4550668E-02)
number of electron 50.0000110 magnetization
augmentation part 2.0380696 magnetization
Broyden mixing:
rms(total) = 0.31735E-01 rms(broyden)= 0.31721E-01
rms(prec ) = 0.54144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.2787 2.2787 0.9045 1.1151 1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2817.27715872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42481649
PAW double counting = 5831.87833209 -5770.48583905
entropy T*S EENTRO = 0.01833036
eigenvalues EBANDS = -570.05510999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41946675 eV
energy without entropy = -90.43779711 energy(sigma->0) = -90.42557687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3722250E-02 (-0.6475053E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0399882 magnetization
Broyden mixing:
rms(total) = 0.14559E-01 rms(broyden)= 0.14558E-01
rms(prec ) = 0.33055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
2.6731 1.9720 1.0832 1.0832 1.2250 1.2250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2818.36095252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38135667
PAW double counting = 5780.79610428 -5719.37137272
entropy T*S EENTRO = 0.01813153
eigenvalues EBANDS = -568.96361831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42318900 eV
energy without entropy = -90.44132052 energy(sigma->0) = -90.42923284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3488288E-02 (-0.7321276E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0448446 magnetization
Broyden mixing:
rms(total) = 0.13111E-01 rms(broyden)= 0.13100E-01
rms(prec ) = 0.23417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6220 2.6220 0.9577 1.1307 1.1307 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2820.68287395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44581981
PAW double counting = 5776.69655672 -5715.25752505
entropy T*S EENTRO = 0.01791211
eigenvalues EBANDS = -566.72372899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42667728 eV
energy without entropy = -90.44458939 energy(sigma->0) = -90.43264799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2736895E-02 (-0.1611877E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0434413 magnetization
Broyden mixing:
rms(total) = 0.76357E-02 rms(broyden)= 0.76345E-02
rms(prec ) = 0.14697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.3873 2.5511 2.0554 0.9275 1.0871 1.0871 1.0782 1.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2821.62873177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43487835
PAW double counting = 5757.64353872 -5696.20236893
entropy T*S EENTRO = 0.01795312
eigenvalues EBANDS = -565.77184574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42941418 eV
energy without entropy = -90.44736730 energy(sigma->0) = -90.43539855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3049474E-02 (-0.1266541E-03)
number of electron 50.0000110 magnetization
augmentation part 2.0422081 magnetization
Broyden mixing:
rms(total) = 0.56111E-02 rms(broyden)= 0.56083E-02
rms(prec ) = 0.90231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7181
4.4353 2.4922 2.3354 1.1364 1.1364 1.0529 0.9077 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.05365295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46965784
PAW double counting = 5767.62307766 -5706.18253866
entropy T*S EENTRO = 0.01789450
eigenvalues EBANDS = -564.38406412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43246365 eV
energy without entropy = -90.45035815 energy(sigma->0) = -90.43842849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2169788E-02 (-0.3768805E-04)
number of electron 50.0000110 magnetization
augmentation part 2.0411358 magnetization
Broyden mixing:
rms(total) = 0.43359E-02 rms(broyden)= 0.43347E-02
rms(prec ) = 0.64798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
5.3148 2.6736 2.3546 1.5483 1.0656 1.0656 1.0777 1.0777 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.57023559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48343142
PAW double counting = 5772.84553145 -5711.40828773
entropy T*S EENTRO = 0.01782868
eigenvalues EBANDS = -563.88006374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43463344 eV
energy without entropy = -90.45246212 energy(sigma->0) = -90.44057633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1530309E-02 (-0.7110843E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0429669 magnetization
Broyden mixing:
rms(total) = 0.33027E-02 rms(broyden)= 0.32988E-02
rms(prec ) = 0.45991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8928
6.0508 3.0325 2.6026 1.8352 1.0272 1.0272 1.1483 1.1483 1.1338 0.9343
0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.50111160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46837857
PAW double counting = 5767.73177119 -5706.29013986
entropy T*S EENTRO = 0.01779178
eigenvalues EBANDS = -563.94001591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43616375 eV
energy without entropy = -90.45395553 energy(sigma->0) = -90.44209434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7343379E-03 (-0.1390467E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0429913 magnetization
Broyden mixing:
rms(total) = 0.20822E-02 rms(broyden)= 0.20819E-02
rms(prec ) = 0.26617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
6.6485 3.1728 2.5183 2.1734 1.0415 1.0415 1.1382 1.1382 1.1430 0.8882
0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.55164856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46788403
PAW double counting = 5769.80800238 -5708.36643965
entropy T*S EENTRO = 0.01781559
eigenvalues EBANDS = -563.88967395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43689809 eV
energy without entropy = -90.45471368 energy(sigma->0) = -90.44283662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2392648E-03 (-0.8145408E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0427111 magnetization
Broyden mixing:
rms(total) = 0.83902E-03 rms(broyden)= 0.83759E-03
rms(prec ) = 0.11463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.9074 3.3893 2.4805 2.4805 1.5738 1.0458 1.0458 1.1596 1.1596 1.0374
1.0374 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.51287851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46556370
PAW double counting = 5769.97685494 -5708.53519921
entropy T*S EENTRO = 0.01781626
eigenvalues EBANDS = -563.92645661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43713735 eV
energy without entropy = -90.45495362 energy(sigma->0) = -90.44307611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1473465E-03 (-0.2385806E-05)
number of electron 50.0000110 magnetization
augmentation part 2.0424283 magnetization
Broyden mixing:
rms(total) = 0.45209E-03 rms(broyden)= 0.45155E-03
rms(prec ) = 0.62118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.3552 4.1442 2.6859 2.2683 1.8059 1.0394 1.0394 1.1319 1.1319 1.0809
1.0809 0.9575 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.52350669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46659234
PAW double counting = 5771.05032175 -5709.60911667
entropy T*S EENTRO = 0.01780830
eigenvalues EBANDS = -563.91654581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43728470 eV
energy without entropy = -90.45509300 energy(sigma->0) = -90.44322080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3275791E-04 (-0.3444909E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0423724 magnetization
Broyden mixing:
rms(total) = 0.52241E-03 rms(broyden)= 0.52236E-03
rms(prec ) = 0.65467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.5256 4.2243 2.5338 2.2345 2.2345 1.5070 1.0560 1.0560 1.1961 1.1961
1.1026 1.1026 0.8979 0.8888 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.53039645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46721678
PAW double counting = 5771.37678482 -5709.93570142
entropy T*S EENTRO = 0.01781025
eigenvalues EBANDS = -563.91019351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43731746 eV
energy without entropy = -90.45512771 energy(sigma->0) = -90.44325421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4011988E-04 (-0.6232059E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0423948 magnetization
Broyden mixing:
rms(total) = 0.29061E-03 rms(broyden)= 0.29051E-03
rms(prec ) = 0.37480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.7569 4.7328 2.8938 2.6724 2.1217 1.6766 1.0426 1.0426 1.1172 1.1172
1.0987 1.0987 0.9193 0.9193 0.8938 0.8938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.51830720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46679640
PAW double counting = 5770.25437058 -5708.81335679
entropy T*S EENTRO = 0.01781102
eigenvalues EBANDS = -563.92183366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43735758 eV
energy without entropy = -90.45516860 energy(sigma->0) = -90.44329458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6708673E-05 (-0.3525006E-06)
number of electron 50.0000110 magnetization
augmentation part 2.0423948 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 854.44201088
-Hartree energ DENC = -2823.50914769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46627881
PAW double counting = 5770.05510919 -5708.61392113
entropy T*S EENTRO = 0.01780751
eigenvalues EBANDS = -563.93065305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43736429 eV
energy without entropy = -90.45517179 energy(sigma->0) = -90.44330012
--------------------------------------------------------------------------------------------------------
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 -79.6978 2 -79.7037 3 -79.6776 4 -79.6246 5 -93.0986
6 -93.0843 7 -92.9666 8 -92.8367 9 -39.6769 10 -39.6512
11 -39.6330 12 -39.6313 13 -39.6250 14 -39.6614 15 -39.7528
16 -39.7526 17 -39.8847 18 -43.9061
E-fermi : -5.8256 XC(G=0): -2.6536 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0114 2.00000
3 -23.6909 2.00000
4 -23.3709 2.00000
5 -14.1203 2.00000
6 -13.3742 2.00000
7 -12.6382 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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--------------------------------------------------------------------------------------------------------
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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-16.765 20.572 0.042 0.026 -0.000 -0.054 -0.032 0.000
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total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.058 -0.092 0.408 0.017 -0.026 0.076
------------------------ 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 -39.52964 885.58016 8.38942 -11.30463 -102.33911 -595.30007
Hartree 704.14407 1329.32141 790.05530 -33.77947 -60.06632 -429.79453
E(xc) -204.28146 -203.67301 -204.46716 0.14801 -0.09547 -0.30863
Local -1242.07997 -2770.53613 -1391.41438 55.67425 158.47908 1013.68696
n-local 17.14872 17.09567 15.75311 0.31477 -0.30867 -0.13460
augment 7.05363 6.51981 8.13594 -0.70342 0.21726 0.37186
Kinetic 747.46649 725.58423 763.44224 -10.35116 4.21068 11.46524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5450986 -2.5748104 -2.5724697 -0.0016596 0.0974564 -0.0137737
in kB -4.0776993 -4.1253028 -4.1215526 -0.0026589 0.1561424 -0.0220680
external PRESSURE = -4.1081849 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
-----------------------------------------------------------------------------------------------
-.263E+02 0.161E+03 0.594E+02 0.264E+02 -.175E+03 -.676E+02 -.128E+00 0.136E+02 0.824E+01 -.186E-04 -.844E-03 0.148E-03
-.469E+02 -.348E+02 0.141E+03 0.403E+02 0.295E+02 -.157E+03 0.659E+01 0.532E+01 0.159E+02 0.642E-03 0.491E-03 -.209E-03
0.126E+02 0.666E+02 -.153E+03 -.482E+00 -.711E+02 0.168E+03 -.120E+02 0.457E+01 -.143E+02 -.349E-03 -.281E-03 0.222E-03
0.981E+02 -.152E+03 0.436E+02 -.127E+03 0.153E+03 -.676E+02 0.294E+02 -.987E+00 0.240E+02 -.103E-02 0.656E-03 -.730E-04
0.103E+03 0.139E+03 -.319E-01 -.106E+03 -.141E+03 -.264E+00 0.296E+01 0.231E+01 0.220E+00 -.497E-03 -.765E-03 0.430E-04
-.157E+03 0.651E+02 0.186E+02 0.161E+03 -.662E+02 -.180E+02 -.374E+01 0.114E+01 -.647E+00 0.657E-03 -.451E-03 0.188E-03
0.898E+02 -.411E+02 -.139E+03 -.916E+02 0.428E+02 0.141E+03 0.173E+01 -.152E+01 -.253E+01 -.373E-03 0.105E-02 -.225E-03
-.257E+02 -.144E+03 0.423E+02 0.255E+02 0.148E+03 -.425E+02 0.245E+00 -.325E+01 0.176E+00 -.112E-04 0.767E-03 -.391E-04
0.648E+01 0.452E+02 -.220E+02 -.631E+01 -.481E+02 0.236E+02 -.160E+00 0.282E+01 -.152E+01 -.678E-04 -.117E-03 0.197E-04
0.450E+02 0.141E+02 0.264E+02 -.477E+02 -.140E+02 -.284E+02 0.257E+01 -.179E+00 0.187E+01 -.714E-04 -.870E-04 0.606E-04
-.320E+02 0.303E+02 0.315E+02 0.335E+02 -.323E+02 -.337E+02 -.146E+01 0.189E+01 0.217E+01 0.714E-04 -.100E-03 -.204E-04
-.426E+02 -.448E+00 -.300E+02 0.445E+02 0.111E+01 0.325E+02 -.190E+01 -.641E+00 -.244E+01 0.124E-03 -.338E-04 0.727E-04
0.494E+02 -.368E-01 -.165E+02 -.527E+02 -.327E+00 0.168E+02 0.320E+01 0.358E+00 -.224E+00 -.362E-04 0.418E-04 0.759E-05
-.812E+01 -.164E+02 -.461E+02 0.949E+01 0.173E+02 0.489E+02 -.132E+01 -.916E+00 -.275E+01 -.196E-04 0.747E-04 0.447E-04
0.272E+02 -.248E+02 0.251E+02 -.300E+02 0.257E+02 -.263E+02 0.277E+01 -.948E+00 0.122E+01 0.318E-04 0.726E-04 -.761E-05
-.303E+02 -.255E+02 0.232E+02 0.327E+02 0.267E+02 -.249E+02 -.236E+01 -.125E+01 0.162E+01 -.269E-04 0.669E-04 -.440E-05
-.166E+02 -.293E+02 -.243E+02 0.169E+02 0.303E+02 0.272E+02 -.253E+00 -.956E+00 -.280E+01 -.282E-06 0.106E-03 0.123E-04
-.655E+02 -.691E+02 -.812E+01 0.723E+02 0.738E+02 0.825E+01 -.678E+01 -.469E+01 -.162E+00 -.571E-03 -.220E-03 -.120E-05
-----------------------------------------------------------------------------------------------
-.193E+02 -.167E+02 -.281E+02 0.711E-13 -.156E-12 0.480E-13 0.194E+02 0.167E+02 0.281E+02 -.154E-02 0.423E-03 0.239E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60595 2.59328 4.80820 -0.093960 -0.058905 0.045224
5.49737 4.80116 3.53756 -0.007583 -0.010402 -0.043563
3.22729 3.65180 6.88111 0.088740 -0.012484 0.050311
2.78089 6.25575 6.13430 0.012070 0.007137 0.034959
3.27392 2.46127 5.75446 0.063159 -0.015996 -0.074703
5.92324 3.40074 4.27626 0.072129 0.027813 -0.032118
2.55241 5.09290 7.29136 -0.050894 0.165999 -0.054394
5.40775 6.44211 3.59141 0.007565 0.046582 0.012247
3.34860 1.15866 6.45773 0.010311 -0.057353 0.053300
2.07296 2.54674 4.88657 -0.080724 -0.002606 -0.061941
6.59366 2.53439 3.28020 0.020399 -0.026002 -0.063435
6.81580 3.70993 5.42512 0.023673 0.023989 0.075710
1.08545 4.92150 7.39349 -0.093886 -0.006157 0.002377
3.17641 5.52040 8.56822 0.043802 -0.027032 0.092433
4.11238 6.88997 3.01580 -0.030745 -0.012341 -0.020208
6.53586 7.03814 2.82005 0.012962 -0.009268 0.007566
5.49980 6.91505 5.01171 0.011707 0.017111 0.010769
3.59111 6.79137 6.17703 -0.008724 -0.050087 -0.034535
-----------------------------------------------------------------------------------
total drift: 0.009616 0.009709 -0.022163
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4373642857 eV
energy without entropy= -90.4551717934 energy(sigma->0) = -90.44330012
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.983 0.005 4.221
2 1.233 2.977 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.245 2.943 0.010 4.199
5 0.672 0.962 0.310 1.943
6 0.670 0.963 0.313 1.946
7 0.676 0.966 0.301 1.942
8 0.687 0.978 0.206 1.870
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.702
User time (sec): 155.850
System time (sec): 0.852
Elapsed time (sec): 156.851
Maximum memory used (kb): 889584.
Average memory used (kb): N/A
Minor page faults: 167018
Major page faults: 0
Voluntary context switches: 2400