./iterations/neb0_image08_iter27_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:43:26
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 0.471 0.220 0.489- 6 1.64 5 1.64
2 0.552 0.458 0.400- 8 1.64 6 1.64
3 0.331 0.359 0.672- 5 1.63 7 1.64
4 0.367 0.589 0.540- 8 1.65 7 1.68
5 0.335 0.224 0.581- 9 1.49 10 1.50 3 1.63 1 1.64
6 0.601 0.307 0.442- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.295 0.519 0.675- 14 1.47 13 1.47 3 1.64 4 1.68
8 0.504 0.605 0.451- 17 1.47 16 1.49 2 1.64 4 1.65
9 0.336 0.107 0.673- 5 1.49
10 0.217 0.220 0.488- 5 1.50
11 0.662 0.235 0.327- 6 1.49
12 0.699 0.317 0.555- 6 1.49
13 0.148 0.530 0.677- 7 1.47
14 0.345 0.567 0.804- 7 1.47
15 0.331 0.839 0.416- 18 0.72
16 0.495 0.678 0.320- 8 1.49
17 0.603 0.672 0.536- 8 1.47
18 0.319 0.828 0.487- 15 0.72
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)
0.470770890 0.219582280 0.488901840
0.552493470 0.457502630 0.399621520
0.330670900 0.358534700 0.671688060
0.366888720 0.589318920 0.540020760
0.334505220 0.223535820 0.580563420
0.601169780 0.307034830 0.442253870
0.294702600 0.518821630 0.674556770
0.504153630 0.605188300 0.450605380
0.336434550 0.106879730 0.673329030
0.216761660 0.220096430 0.488469690
0.662150840 0.234839440 0.326772520
0.698885400 0.317327060 0.554590360
0.147850810 0.529643380 0.676755980
0.344640870 0.567125730 0.803923080
0.331021270 0.839408470 0.416409390
0.494977640 0.677797550 0.320362100
0.603289030 0.671993700 0.535605710
0.318718870 0.827887360 0.486628510
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)
0.47077089 0.21958228 0.48890184
0.55249347 0.45750263 0.39962152
0.33067090 0.35853470 0.67168806
0.36688872 0.58931892 0.54002076
0.33450522 0.22353582 0.58056342
0.60116978 0.30703483 0.44225387
0.29470260 0.51882163 0.67455677
0.50415363 0.60518830 0.45060538
0.33643455 0.10687973 0.67332903
0.21676166 0.22009643 0.48846969
0.66215084 0.23483944 0.32677252
0.69888540 0.31732706 0.55459036
0.14785081 0.52964338 0.67675598
0.34464087 0.56712573 0.80392308
0.33102127 0.83940847 0.41640939
0.49497764 0.67779755 0.32036210
0.60328903 0.67199370 0.53560571
0.31871887 0.82788736 0.48662851
position of ions in cartesian coordinates (Angst):
4.70770890 2.19582280 4.88901840
5.52493470 4.57502630 3.99621520
3.30670900 3.58534700 6.71688060
3.66888720 5.89318920 5.40020760
3.34505220 2.23535820 5.80563420
6.01169780 3.07034830 4.42253870
2.94702600 5.18821630 6.74556770
5.04153630 6.05188300 4.50605380
3.36434550 1.06879730 6.73329030
2.16761660 2.20096430 4.88469690
6.62150840 2.34839440 3.26772520
6.98885400 3.17327060 5.54590360
1.47850810 5.29643380 6.76755980
3.44640870 5.67125730 8.03923080
3.31021270 8.39408470 4.16409390
4.94977640 6.77797550 3.20362100
6.03289030 6.71993700 5.35605710
3.18718870 8.27887360 4.86628510
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3760113E+03 (-0.1428692E+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 = 1102.80070959
-Hartree energ DENC = -2892.77402074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21880447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00726326
eigenvalues EBANDS = -266.96626696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.01130761 eV
energy without entropy = 376.00404435 energy(sigma->0) = 376.00888653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3724214E+03 (-0.3587618E+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 = 1102.80070959
-Hartree energ DENC = -2892.77402074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21880447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00422898
eigenvalues EBANDS = -639.38466638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58987392 eV
energy without entropy = 3.58564494 energy(sigma->0) = 3.58846426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003023E+03 (-0.9997364E+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 = 1102.80070959
-Hartree energ DENC = -2892.77402074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21880447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01532621
eigenvalues EBANDS = -739.69806747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71242995 eV
energy without entropy = -96.72775615 energy(sigma->0) = -96.71753868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4376410E+01 (-0.4365416E+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 = 1102.80070959
-Hartree energ DENC = -2892.77402074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21880447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01980022
eigenvalues EBANDS = -744.07895152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08883998 eV
energy without entropy = -101.10864020 energy(sigma->0) = -101.09544006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8388420E-01 (-0.8384655E-01)
number of electron 50.0000269 magnetization
augmentation part 2.7041254 magnetization
Broyden mixing:
rms(total) = 0.22816E+01 rms(broyden)= 0.22807E+01
rms(prec ) = 0.27868E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -2892.77402074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.21880447
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938487
eigenvalues EBANDS = -744.16242037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17272418 eV
energy without entropy = -101.19210905 energy(sigma->0) = -101.17918580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8742280E+01 (-0.3076405E+01)
number of electron 50.0000224 magnetization
augmentation part 2.1364782 magnetization
Broyden mixing:
rms(total) = 0.11981E+01 rms(broyden)= 0.11977E+01
rms(prec ) = 0.13325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -2995.08980610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05644590
PAW double counting = 3162.55770154 -3100.95476934
entropy T*S EENTRO = 0.01702308
eigenvalues EBANDS = -638.45289974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.43044388 eV
energy without entropy = -92.44746696 energy(sigma->0) = -92.43611824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9043918E+00 (-0.1709803E+00)
number of electron 50.0000219 magnetization
augmentation part 2.0494314 magnetization
Broyden mixing:
rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00
rms(prec ) = 0.58573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1049 1.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3022.03189225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26102242
PAW double counting = 4897.38056031 -4835.91081860
entropy T*S EENTRO = 0.01475416
eigenvalues EBANDS = -612.67553894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52605212 eV
energy without entropy = -91.54080628 energy(sigma->0) = -91.53097017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3822774E+00 (-0.5571773E-01)
number of electron 50.0000221 magnetization
augmentation part 2.0678228 magnetization
Broyden mixing:
rms(total) = 0.16537E+00 rms(broyden)= 0.16536E+00
rms(prec ) = 0.22545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.1853 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3038.01673409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57107655
PAW double counting = 5663.67958200 -5602.22517219
entropy T*S EENTRO = 0.01374961
eigenvalues EBANDS = -597.60213735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14377470 eV
energy without entropy = -91.15752430 energy(sigma->0) = -91.14835790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8502464E-01 (-0.1319777E-01)
number of electron 50.0000222 magnetization
augmentation part 2.0701349 magnetization
Broyden mixing:
rms(total) = 0.43607E-01 rms(broyden)= 0.43584E-01
rms(prec ) = 0.87895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5710
2.4251 1.0933 1.0933 1.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3053.95793568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56971841
PAW double counting = 5964.71849315 -5903.31793556
entropy T*S EENTRO = 0.01372472
eigenvalues EBANDS = -582.52067588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05875005 eV
energy without entropy = -91.07247477 energy(sigma->0) = -91.06332496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1006663E-01 (-0.4290656E-02)
number of electron 50.0000221 magnetization
augmentation part 2.0602375 magnetization
Broyden mixing:
rms(total) = 0.29554E-01 rms(broyden)= 0.29541E-01
rms(prec ) = 0.53828E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6601
2.5084 2.5084 0.9538 1.1650 1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3063.84263831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95422450
PAW double counting = 5978.02907734 -5916.64289513
entropy T*S EENTRO = 0.01387315
eigenvalues EBANDS = -572.99618576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04868342 eV
energy without entropy = -91.06255657 energy(sigma->0) = -91.05330780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4673216E-02 (-0.1312864E-02)
number of electron 50.0000221 magnetization
augmentation part 2.0676216 magnetization
Broyden mixing:
rms(total) = 0.16361E-01 rms(broyden)= 0.16353E-01
rms(prec ) = 0.31087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6302
2.7056 2.2866 0.9346 1.1460 1.1460 1.5624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3065.59343369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86936304
PAW double counting = 5889.42508636 -5827.98971557
entropy T*S EENTRO = 0.01379424
eigenvalues EBANDS = -571.21431180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05335664 eV
energy without entropy = -91.06715087 energy(sigma->0) = -91.05795471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2442458E-02 (-0.2199787E-03)
number of electron 50.0000221 magnetization
augmentation part 2.0673637 magnetization
Broyden mixing:
rms(total) = 0.11594E-01 rms(broyden)= 0.11594E-01
rms(prec ) = 0.20585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8220
3.7774 2.4900 2.1851 1.1638 1.1638 0.9346 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3068.23369236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96094044
PAW double counting = 5909.29254604 -5847.85677144
entropy T*S EENTRO = 0.01380866
eigenvalues EBANDS = -568.66849122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05579909 eV
energy without entropy = -91.06960776 energy(sigma->0) = -91.06040198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4552371E-02 (-0.3084245E-03)
number of electron 50.0000221 magnetization
augmentation part 2.0634009 magnetization
Broyden mixing:
rms(total) = 0.60619E-02 rms(broyden)= 0.60553E-02
rms(prec ) = 0.10075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
4.0098 2.4680 2.2361 0.9623 1.1133 1.1133 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.56478891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00881730
PAW double counting = 5920.86249254 -5859.42960681
entropy T*S EENTRO = 0.01385845
eigenvalues EBANDS = -566.38698482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06035146 eV
energy without entropy = -91.07420991 energy(sigma->0) = -91.06497095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2576324E-02 (-0.6987883E-04)
number of electron 50.0000221 magnetization
augmentation part 2.0650252 magnetization
Broyden mixing:
rms(total) = 0.25953E-02 rms(broyden)= 0.25930E-02
rms(prec ) = 0.55226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9657
5.6770 2.7089 2.3922 1.6335 0.9317 1.0792 1.0792 1.0949 1.0949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.60599260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99082502
PAW double counting = 5914.94361158 -5853.50704923
entropy T*S EENTRO = 0.01383287
eigenvalues EBANDS = -566.33401622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06292779 eV
energy without entropy = -91.07676066 energy(sigma->0) = -91.06753875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2390204E-02 (-0.3141151E-04)
number of electron 50.0000221 magnetization
augmentation part 2.0648131 magnetization
Broyden mixing:
rms(total) = 0.22152E-02 rms(broyden)= 0.22145E-02
rms(prec ) = 0.35945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
6.0067 2.7351 2.3327 1.9003 1.1160 1.1160 0.9615 0.9615 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.90665462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99215985
PAW double counting = 5917.59838096 -5856.16449283
entropy T*S EENTRO = 0.01384403
eigenvalues EBANDS = -566.03441616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06531799 eV
energy without entropy = -91.07916202 energy(sigma->0) = -91.06993267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7854702E-03 (-0.6464504E-05)
number of electron 50.0000221 magnetization
augmentation part 2.0648916 magnetization
Broyden mixing:
rms(total) = 0.90422E-03 rms(broyden)= 0.90378E-03
rms(prec ) = 0.19788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0850
7.0147 3.4061 2.6181 1.8821 1.7009 0.9499 0.9499 1.1442 1.1442 1.0622
1.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.87411255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98720792
PAW double counting = 5915.31607094 -5853.88112084
entropy T*S EENTRO = 0.01385271
eigenvalues EBANDS = -566.06386242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06610346 eV
energy without entropy = -91.07995617 energy(sigma->0) = -91.07072103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.8574802E-03 (-0.1355627E-04)
number of electron 50.0000221 magnetization
augmentation part 2.0647371 magnetization
Broyden mixing:
rms(total) = 0.14105E-02 rms(broyden)= 0.14097E-02
rms(prec ) = 0.18399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.1814 3.5648 2.5614 2.1432 1.6646 1.0237 1.0237 1.1282 1.1282 0.9391
0.9391 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.85169186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98622268
PAW double counting = 5916.31340637 -5854.87834559
entropy T*S EENTRO = 0.01385755
eigenvalues EBANDS = -566.08627088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06696094 eV
energy without entropy = -91.08081849 energy(sigma->0) = -91.07158013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8687759E-04 (-0.8317040E-06)
number of electron 50.0000221 magnetization
augmentation part 2.0648212 magnetization
Broyden mixing:
rms(total) = 0.87313E-03 rms(broyden)= 0.87307E-03
rms(prec ) = 0.11401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0895
7.4661 3.9970 2.5551 2.5551 1.7891 1.2665 1.2665 1.1344 1.1344 1.0670
1.0670 0.9328 0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.82559061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98451391
PAW double counting = 5915.12339263 -5853.68814619
entropy T*S EENTRO = 0.01385411
eigenvalues EBANDS = -566.11093245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06704782 eV
energy without entropy = -91.08090193 energy(sigma->0) = -91.07166586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1340796E-03 (-0.5571340E-05)
number of electron 50.0000221 magnetization
augmentation part 2.0647335 magnetization
Broyden mixing:
rms(total) = 0.82436E-03 rms(broyden)= 0.82310E-03
rms(prec ) = 0.10621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.4934 4.3763 2.5820 2.5820 1.8553 1.2159 1.2159 1.1344 1.1344 1.0537
1.0537 0.9523 0.9523 0.7629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.81684674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98454690
PAW double counting = 5915.01280248 -5853.57765620
entropy T*S EENTRO = 0.01385008
eigenvalues EBANDS = -566.11973921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06718190 eV
energy without entropy = -91.08103198 energy(sigma->0) = -91.07179859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7239907E-05 (-0.3826901E-06)
number of electron 50.0000221 magnetization
augmentation part 2.0647335 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.80070959
-Hartree energ DENC = -3070.81732330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98467418
PAW double counting = 5915.12148479 -5853.68635778
entropy T*S EENTRO = 0.01385186
eigenvalues EBANDS = -566.11937967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06718914 eV
energy without entropy = -91.08104100 energy(sigma->0) = -91.07180643
--------------------------------------------------------------------------------------------------------
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 -79.5967 2 -79.6700 3 -79.7150 4 -79.7553 5 -93.0614
6 -93.0647 7 -93.3030 8 -93.1283 9 -39.5904 10 -39.5816
11 -39.6270 12 -39.5757 13 -39.9109 14 -39.8858 15 -40.6035
16 -39.6038 17 -39.7318 18 -40.6257
E-fermi : -5.7064 XC(G=0): -2.5792 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.8158 2.00000
3 -23.7255 2.00000
4 -23.1935 2.00000
5 -14.2777 2.00000
6 -13.0746 2.00000
7 -12.9722 2.00000
8 -10.9997 2.00000
9 -10.3979 2.00000
10 -9.7527 2.00000
11 -9.5582 2.00000
12 -9.2679 2.00000
13 -9.2318 2.00000
14 -8.9730 2.00000
15 -8.7197 2.00000
16 -8.4696 2.00000
17 -8.0919 2.00000
18 -7.6521 2.00000
19 -7.5274 2.00000
20 -7.1428 2.00000
21 -6.8661 2.00000
22 -6.7395 2.00000
23 -6.2364 2.00115
24 -6.1648 2.00557
25 -5.8709 1.99125
26 0.1878 0.00000
27 0.3033 0.00000
28 0.4402 0.00000
29 0.6499 0.00000
30 0.6887 0.00000
31 1.3164 0.00000
32 1.4136 0.00000
33 1.5102 0.00000
34 1.5520 0.00000
35 1.7800 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.8164 2.00000
3 -23.7260 2.00000
4 -23.1941 2.00000
5 -14.2779 2.00000
6 -13.0749 2.00000
7 -12.9727 2.00000
8 -11.0003 2.00000
9 -10.3965 2.00000
10 -9.7543 2.00000
11 -9.5587 2.00000
12 -9.2683 2.00000
13 -9.2327 2.00000
14 -8.9732 2.00000
15 -8.7199 2.00000
16 -8.4702 2.00000
17 -8.0924 2.00000
18 -7.6529 2.00000
19 -7.5284 2.00000
20 -7.1440 2.00000
21 -6.8676 2.00000
22 -6.7407 2.00000
23 -6.2327 2.00126
24 -6.1651 2.00554
25 -5.8775 2.00588
26 0.2626 0.00000
27 0.3571 0.00000
28 0.5388 0.00000
29 0.6189 0.00000
30 0.6699 0.00000
31 0.9628 0.00000
32 1.4530 0.00000
33 1.4992 0.00000
34 1.7063 0.00000
35 1.7346 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3242 2.00000
2 -23.8163 2.00000
3 -23.7261 2.00000
4 -23.1940 2.00000
5 -14.2773 2.00000
6 -13.0750 2.00000
7 -12.9747 2.00000
8 -10.9980 2.00000
9 -10.3760 2.00000
10 -9.7539 2.00000
11 -9.6116 2.00000
12 -9.2645 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.665 -16.742 -0.043 -0.022 0.002 0.055 0.027 -0.002
-16.742 20.542 0.055 0.028 -0.002 -0.070 -0.035 0.003
-0.043 0.055 -10.229 0.012 -0.037 12.632 -0.016 0.050
-0.022 0.028 0.012 -10.235 0.064 -0.016 12.640 -0.085
0.002 -0.002 -0.037 0.064 -10.324 0.050 -0.085 12.759
0.055 -0.070 12.632 -0.016 0.050 -15.518 0.022 -0.067
0.027 -0.035 -0.016 12.640 -0.085 0.022 -15.530 0.114
-0.002 0.003 0.050 -0.085 12.759 -0.067 0.114 -15.689
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.153 0.073 -0.007 0.062 0.030 -0.003
0.576 0.141 0.140 0.070 -0.007 0.028 0.014 -0.001
0.153 0.140 2.274 -0.027 0.074 0.281 -0.017 0.051
0.073 0.070 -0.027 2.300 -0.126 -0.017 0.293 -0.087
-0.007 -0.007 0.074 -0.126 2.460 0.051 -0.087 0.410
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0.030 0.014 -0.017 0.293 -0.087 -0.005 0.043 -0.024
-0.003 -0.001 0.051 -0.087 0.410 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 62.10925 1257.22337 -216.53402 -83.59621 -41.98311 -737.67931
Hartree 776.77822 1708.08958 585.96335 -60.96659 -38.02477 -479.30530
E(xc) -204.81996 -204.20643 -204.84426 -0.09984 -0.09704 -0.62493
Local -1419.59361 -3526.65944 -952.95288 142.74134 79.00217 1193.94983
n-local 14.91890 14.00870 14.88081 0.57099 1.34002 -0.22048
augment 7.65719 7.10447 7.80688 0.00552 -0.10601 0.80515
Kinetic 753.13899 736.54633 754.31050 0.51145 0.74623 24.82054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2779699 -0.3603589 -3.8365711 -0.8333380 0.8774846 1.7455139
in kB -3.6497117 -0.5773589 -6.1468672 -1.3351552 1.4058859 2.7966228
external PRESSURE = -3.4579793 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.195E+03 0.632E+02 0.352E+02 -.213E+03 -.721E+02 -.861E+00 0.176E+02 0.896E+01 -.175E-03 -.236E-02 -.548E-03
-.113E+03 -.387E+02 0.172E+03 0.112E+03 0.395E+02 -.191E+03 0.817E+00 -.100E+01 0.191E+02 0.107E-03 -.112E-03 0.164E-03
0.662E+02 0.577E+02 -.189E+03 -.600E+02 -.619E+02 0.207E+03 -.624E+01 0.440E+01 -.178E+02 0.958E-03 -.664E-03 0.191E-02
0.100E+03 -.155E+03 0.113E+02 -.114E+03 0.164E+03 -.182E+02 0.125E+02 -.902E+01 0.770E+01 0.307E-03 0.253E-04 0.524E-03
0.117E+03 0.145E+03 -.201E+02 -.119E+03 -.147E+03 0.202E+02 0.232E+01 0.132E+01 -.364E+00 0.163E-02 0.114E-02 0.354E-03
-.175E+03 0.754E+02 0.420E+02 0.178E+03 -.764E+02 -.412E+02 -.271E+01 0.862E+00 -.715E+00 -.938E-03 -.295E-02 0.103E-02
0.108E+03 -.953E+02 -.127E+03 -.111E+03 0.945E+02 0.132E+03 0.303E+01 0.561E+00 -.532E+01 -.213E-03 -.252E-02 0.176E-02
-.781E+02 -.155E+03 0.567E+02 0.819E+02 0.157E+03 -.575E+02 -.385E+01 -.232E+01 0.425E+00 0.105E-02 0.204E-02 -.125E-03
0.913E+01 0.410E+02 -.313E+02 -.909E+01 -.434E+02 0.332E+02 -.489E-01 0.248E+01 -.198E+01 0.296E-04 -.139E-03 0.817E-04
0.461E+02 0.164E+02 0.257E+02 -.485E+02 -.165E+02 -.276E+02 0.245E+01 0.837E-01 0.194E+01 -.636E-04 -.636E-04 -.512E-04
-.313E+02 0.257E+02 0.378E+02 0.325E+02 -.271E+02 -.402E+02 -.130E+01 0.157E+01 0.244E+01 0.105E-03 -.327E-03 -.221E-03
-.461E+02 0.643E+01 -.285E+02 0.482E+02 -.622E+01 0.308E+02 -.205E+01 -.202E+00 -.235E+01 0.138E-03 -.866E-04 0.282E-03
0.513E+02 -.123E+02 -.130E+02 -.548E+02 0.127E+02 0.127E+02 0.327E+01 -.172E+00 -.140E+00 -.241E-03 -.660E-04 0.226E-03
-.409E+01 -.224E+02 -.496E+02 0.551E+01 0.237E+02 0.527E+02 -.107E+01 -.101E+01 -.295E+01 0.300E-04 0.127E-04 0.254E-03
0.747E+01 -.172E+02 0.314E+02 -.643E+01 0.184E+02 -.378E+02 -.904E+00 -.870E+00 0.534E+01 0.179E-03 0.208E-03 -.167E-03
-.448E+01 -.314E+02 0.438E+02 0.395E+01 0.330E+02 -.463E+02 0.758E-01 -.147E+01 0.279E+01 0.802E-04 0.378E-03 -.270E-03
-.401E+02 -.328E+02 -.199E+02 0.426E+02 0.345E+02 0.220E+02 -.220E+01 -.153E+01 -.188E+01 0.168E-03 0.239E-03 0.162E-03
0.160E+02 -.152E+02 -.146E+02 -.172E+02 0.142E+02 0.210E+02 0.969E+00 0.901E+00 -.533E+01 0.101E-03 0.206E-03 0.198E-03
-----------------------------------------------------------------------------------------------
-.421E+01 -.121E+02 -.991E+01 -.142E-13 -.391E-13 0.533E-13 0.421E+01 0.121E+02 0.991E+01 0.325E-02 -.503E-02 0.556E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70771 2.19582 4.88902 -0.084708 -0.179702 0.081474
5.52493 4.57503 3.99622 0.316372 -0.264711 -0.051783
3.30671 3.58535 6.71688 -0.009741 0.192289 0.244756
3.66889 5.89319 5.40021 -0.705182 -0.171959 0.803767
3.34505 2.23536 5.80563 -0.012568 -0.464555 -0.215602
6.01170 3.07035 4.42254 0.125237 -0.212059 0.034960
2.94703 5.18822 6.74557 0.563843 -0.226915 -0.790360
5.04154 6.05188 4.50605 -0.046847 -0.039012 -0.376653
3.36435 1.06880 6.73329 -0.011049 0.044977 -0.072475
2.16762 2.20096 4.88470 0.049765 -0.006850 0.066473
6.62151 2.34839 3.26773 -0.082763 0.193769 0.012246
6.98885 3.17327 5.54590 -0.015717 0.012820 0.016295
1.47851 5.29643 6.76756 -0.248020 0.287384 -0.386718
3.44641 5.67126 8.03923 0.344416 0.365902 0.111731
3.31021 8.39408 4.16409 0.141713 0.322687 -1.046172
4.94978 6.77798 3.20362 -0.448847 0.112183 0.280361
6.03289 6.71994 5.35606 0.352290 0.086308 0.286904
3.18719 8.27887 4.86629 -0.228196 -0.052556 1.000796
-----------------------------------------------------------------------------------
total drift: 0.007936 0.005443 0.001249
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0671891410 eV
energy without entropy= -91.0810409980 energy(sigma->0) = -91.07180643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.977 0.005 4.218
2 1.237 2.980 0.005 4.222
3 1.237 2.981 0.005 4.223
4 1.233 2.962 0.004 4.200
5 0.673 0.962 0.312 1.947
6 0.672 0.961 0.310 1.943
7 0.672 0.948 0.293 1.913
8 0.673 0.961 0.310 1.944
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.163 0.001 0.000 0.165
16 0.151 0.001 0.000 0.152
17 0.155 0.001 0.000 0.156
18 0.163 0.001 0.000 0.164
--------------------------------------------------
tot 9.18 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 149.091
User time (sec): 148.332
System time (sec): 0.760
Elapsed time (sec): 149.287
Maximum memory used (kb): 882716.
Average memory used (kb): N/A
Minor page faults: 88286
Major page faults: 0
Voluntary context switches: 2581