iterations/neb0_image06_iter195_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 05:35:26
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 0.475 0.225 0.486- 5 1.64 6 1.64
2 0.570 0.475 0.461- 6 1.63 8 1.63
3 0.305 0.354 0.653- 7 1.64 5 1.64
4 0.330 0.577 0.507- 7 1.66 8 1.70
5 0.332 0.217 0.566- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.608 0.317 0.457- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.286 0.517 0.655- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.485 0.614 0.447- 16 1.48 17 1.50 2 1.63 4 1.70
9 0.337 0.105 0.662- 5 1.48
10 0.224 0.203 0.465- 5 1.48
11 0.658 0.286 0.320- 6 1.49
12 0.711 0.295 0.562- 6 1.49
13 0.145 0.546 0.694- 7 1.50
14 0.379 0.580 0.753- 7 1.49
15 0.390 0.811 0.527- 18 0.76
16 0.469 0.659 0.306- 8 1.48
17 0.583 0.708 0.509- 8 1.50
18 0.324 0.783 0.503- 15 0.76
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)
0.474692950 0.225345620 0.486030090
0.570420800 0.475385210 0.460936090
0.304878990 0.353573990 0.653198560
0.330289650 0.577464090 0.506870440
0.331584100 0.217237370 0.565708940
0.607627660 0.317118160 0.456661040
0.286187750 0.516649440 0.654791900
0.485044230 0.613562450 0.446517890
0.336523440 0.104821380 0.661923190
0.224090220 0.203174610 0.464675130
0.657586640 0.285720280 0.319968780
0.711282640 0.294854150 0.561955740
0.144923170 0.546384160 0.693676280
0.378852830 0.579808190 0.752665060
0.390117120 0.811237940 0.527267810
0.469214820 0.658648920 0.305987810
0.583256290 0.708083730 0.509029390
0.323512650 0.783448170 0.503193950
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)
0.47469295 0.22534562 0.48603009
0.57042080 0.47538521 0.46093609
0.30487899 0.35357399 0.65319856
0.33028965 0.57746409 0.50687044
0.33158410 0.21723737 0.56570894
0.60762766 0.31711816 0.45666104
0.28618775 0.51664944 0.65479190
0.48504423 0.61356245 0.44651789
0.33652344 0.10482138 0.66192319
0.22409022 0.20317461 0.46467513
0.65758664 0.28572028 0.31996878
0.71128264 0.29485415 0.56195574
0.14492317 0.54638416 0.69367628
0.37885283 0.57980819 0.75266506
0.39011712 0.81123794 0.52726781
0.46921482 0.65864892 0.30598781
0.58325629 0.70808373 0.50902939
0.32351265 0.78344817 0.50319395
position of ions in cartesian coordinates (Angst):
4.74692950 2.25345620 4.86030090
5.70420800 4.75385210 4.60936090
3.04878990 3.53573990 6.53198560
3.30289650 5.77464090 5.06870440
3.31584100 2.17237370 5.65708940
6.07627660 3.17118160 4.56661040
2.86187750 5.16649440 6.54791900
4.85044230 6.13562450 4.46517890
3.36523440 1.04821380 6.61923190
2.24090220 2.03174610 4.64675130
6.57586640 2.85720280 3.19968780
7.11282640 2.94854150 5.61955740
1.44923170 5.46384160 6.93676280
3.78852830 5.79808190 7.52665060
3.90117120 8.11237940 5.27267810
4.69214820 6.58648920 3.05987810
5.83256290 7.08083730 5.09029390
3.23512650 7.83448170 5.03193950
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1338
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3713708E+03 (-0.1435017E+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 = 1152.00564127
-Hartree energ DENC = -2942.70183845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46221166
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00870322
eigenvalues EBANDS = -271.11130094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.37082832 eV
energy without entropy = 371.37953154 energy(sigma->0) = 371.37372939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3668190E+03 (-0.3547959E+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 = 1152.00564127
-Hartree energ DENC = -2942.70183845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46221166
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00414800
eigenvalues EBANDS = -637.94310623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55187425 eV
energy without entropy = 4.54772624 energy(sigma->0) = 4.55049158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003456E+03 (-0.1000104E+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 = 1152.00564127
-Hartree energ DENC = -2942.70183845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46221166
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01601053
eigenvalues EBANDS = -738.30055271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.79370971 eV
energy without entropy = -95.80972024 energy(sigma->0) = -95.79904655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4694186E+01 (-0.4680015E+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 = 1152.00564127
-Hartree energ DENC = -2942.70183845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46221166
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02255528
eigenvalues EBANDS = -743.00128389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48789614 eV
energy without entropy = -100.51045142 energy(sigma->0) = -100.49541457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9505668E-01 (-0.9500369E-01)
number of electron 49.9999905 magnetization
augmentation part 2.6966859 magnetization
Broyden mixing:
rms(total) = 0.22626E+01 rms(broyden)= 0.22617E+01
rms(prec ) = 0.27639E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -2942.70183845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.46221166
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02218163
eigenvalues EBANDS = -743.09596692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58295282 eV
energy without entropy = -100.60513444 energy(sigma->0) = -100.59034669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8592296E+01 (-0.3061247E+01)
number of electron 49.9999918 magnetization
augmentation part 2.1320050 magnetization
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11824E+01
rms(prec ) = 0.13144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3044.55544339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.19178736
PAW double counting = 3146.75353052 -3085.13084000
entropy T*S EENTRO = 0.02050224
eigenvalues EBANDS = -637.91098603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.99065682 eV
energy without entropy = -92.01115906 energy(sigma->0) = -91.99749090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8325161E+00 (-0.1770581E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0408992 magnetization
Broyden mixing:
rms(total) = 0.48045E+00 rms(broyden)= 0.48038E+00
rms(prec ) = 0.58546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
1.1261 1.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3071.71872060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33610244
PAW double counting = 4852.72831252 -4791.23395453
entropy T*S EENTRO = 0.01778388
eigenvalues EBANDS = -611.92845691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15814074 eV
energy without entropy = -91.17592462 energy(sigma->0) = -91.16406870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3773478E+00 (-0.5452117E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0631685 magnetization
Broyden mixing:
rms(total) = 0.16640E+00 rms(broyden)= 0.16639E+00
rms(prec ) = 0.22787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1898 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3087.22912491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57206259
PAW double counting = 5587.40584148 -5525.91349940
entropy T*S EENTRO = 0.01539873
eigenvalues EBANDS = -597.27226391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78079295 eV
energy without entropy = -90.79619169 energy(sigma->0) = -90.78592586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9051344E-01 (-0.1292410E-01)
number of electron 49.9999919 magnetization
augmentation part 2.0640535 magnetization
Broyden mixing:
rms(total) = 0.42200E-01 rms(broyden)= 0.42177E-01
rms(prec ) = 0.87143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
2.3910 1.0900 1.0900 1.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3103.71225072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58902268
PAW double counting = 5892.54113260 -5831.10623548
entropy T*S EENTRO = 0.01473496
eigenvalues EBANDS = -581.65747601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69027951 eV
energy without entropy = -90.70501447 energy(sigma->0) = -90.69519117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1018494E-01 (-0.3790901E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0553694 magnetization
Broyden mixing:
rms(total) = 0.28652E-01 rms(broyden)= 0.28642E-01
rms(prec ) = 0.54209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
2.5156 2.5156 0.9594 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3112.95618899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94616924
PAW double counting = 5907.06132562 -5845.63718826
entropy T*S EENTRO = 0.01482586
eigenvalues EBANDS = -572.74983052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68009457 eV
energy without entropy = -90.69492043 energy(sigma->0) = -90.68503653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4290075E-02 (-0.1012448E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0614121 magnetization
Broyden mixing:
rms(total) = 0.15055E-01 rms(broyden)= 0.15047E-01
rms(prec ) = 0.30624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5981
2.6964 2.0795 1.5151 0.9759 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3115.53204403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90349442
PAW double counting = 5825.13977615 -5763.67179063
entropy T*S EENTRO = 0.01489895
eigenvalues EBANDS = -570.17951197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68438465 eV
energy without entropy = -90.69928360 energy(sigma->0) = -90.68935097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2447900E-02 (-0.2101818E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0598031 magnetization
Broyden mixing:
rms(total) = 0.86829E-02 rms(broyden)= 0.86817E-02
rms(prec ) = 0.19703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7849
3.6442 2.5530 2.0201 1.1306 1.1306 0.9728 1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3118.11672071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99858533
PAW double counting = 5847.99878350 -5786.53317624
entropy T*S EENTRO = 0.01476684
eigenvalues EBANDS = -567.68986374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68683255 eV
energy without entropy = -90.70159939 energy(sigma->0) = -90.69175483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4331602E-02 (-0.1913775E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0596201 magnetization
Broyden mixing:
rms(total) = 0.61867E-02 rms(broyden)= 0.61845E-02
rms(prec ) = 0.10758E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
3.6043 2.3281 2.3281 0.9393 1.1179 1.1179 1.0709 1.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.04152150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00749801
PAW double counting = 5839.79112808 -5778.31686980
entropy T*S EENTRO = 0.01469818
eigenvalues EBANDS = -565.78688959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69116415 eV
energy without entropy = -90.70586233 energy(sigma->0) = -90.69606355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2519757E-02 (-0.5934332E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0594366 magnetization
Broyden mixing:
rms(total) = 0.31231E-02 rms(broyden)= 0.31209E-02
rms(prec ) = 0.65847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
5.1174 2.6190 2.3073 0.9134 1.2162 1.1368 1.1368 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.50921325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01581764
PAW double counting = 5844.72119266 -5783.24939972
entropy T*S EENTRO = 0.01483770
eigenvalues EBANDS = -565.32771141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69368391 eV
energy without entropy = -90.70852161 energy(sigma->0) = -90.69862981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2578719E-02 (-0.4248924E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0587546 magnetization
Broyden mixing:
rms(total) = 0.34991E-02 rms(broyden)= 0.34976E-02
rms(prec ) = 0.51953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8787
5.8696 2.7527 2.3075 1.8174 1.1073 1.1073 0.9461 0.9461 0.9664 0.9664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.94598641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01947045
PAW double counting = 5848.21197361 -5786.74259542
entropy T*S EENTRO = 0.01487354
eigenvalues EBANDS = -564.89479086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69626263 eV
energy without entropy = -90.71113616 energy(sigma->0) = -90.70122047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1170774E-02 (-0.1378425E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0588672 magnetization
Broyden mixing:
rms(total) = 0.16188E-02 rms(broyden)= 0.16183E-02
rms(prec ) = 0.26731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
6.8996 3.2617 2.5664 1.9628 1.2926 1.1540 1.1540 0.9280 0.9507 1.0579
1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.94421842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.01365781
PAW double counting = 5847.15699724 -5785.68707528
entropy T*S EENTRO = 0.01482434
eigenvalues EBANDS = -564.89241157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69743340 eV
energy without entropy = -90.71225775 energy(sigma->0) = -90.70237485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9292352E-03 (-0.2020295E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0594370 magnetization
Broyden mixing:
rms(total) = 0.18153E-02 rms(broyden)= 0.18139E-02
rms(prec ) = 0.23508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9992
7.0975 3.5170 2.5722 2.1100 1.5654 1.0035 1.0035 1.1345 1.1345 0.9632
0.9632 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.83837298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00674441
PAW double counting = 5845.68187416 -5784.21053491
entropy T*S EENTRO = 0.01478618
eigenvalues EBANDS = -564.99365196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69836264 eV
energy without entropy = -90.71314882 energy(sigma->0) = -90.70329136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2024608E-03 (-0.3177539E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0591846 magnetization
Broyden mixing:
rms(total) = 0.96293E-03 rms(broyden)= 0.96274E-03
rms(prec ) = 0.12374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9935
7.2920 3.8697 2.5425 2.4263 1.6914 1.0891 1.0891 1.1236 1.1236 1.0317
1.0317 0.9232 0.6809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.84665143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00731179
PAW double counting = 5845.17282896 -5783.70175589
entropy T*S EENTRO = 0.01482071
eigenvalues EBANDS = -564.98591171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69856510 eV
energy without entropy = -90.71338581 energy(sigma->0) = -90.70350534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.9858652E-04 (-0.3207002E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0590710 magnetization
Broyden mixing:
rms(total) = 0.61665E-03 rms(broyden)= 0.61581E-03
rms(prec ) = 0.81185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.4490 4.1070 2.4941 2.4941 1.7966 1.1378 1.1378 1.0147 1.0147 0.9126
1.0288 1.0288 0.9903 0.9903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.82791448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00645385
PAW double counting = 5844.80484824 -5783.33356619
entropy T*S EENTRO = 0.01483887
eigenvalues EBANDS = -565.00411644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69866368 eV
energy without entropy = -90.71350256 energy(sigma->0) = -90.70360998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3443567E-04 (-0.5612591E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0591241 magnetization
Broyden mixing:
rms(total) = 0.24584E-03 rms(broyden)= 0.24570E-03
rms(prec ) = 0.35344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.7690 4.5561 2.6751 2.6751 1.8446 1.0777 1.0777 1.3572 1.1484 1.1484
0.9886 0.9886 0.9603 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.81693002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00620735
PAW double counting = 5845.00930635 -5783.53802782
entropy T*S EENTRO = 0.01482023
eigenvalues EBANDS = -565.01486667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69869812 eV
energy without entropy = -90.71351835 energy(sigma->0) = -90.70363820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3329069E-04 (-0.8152371E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0591496 magnetization
Broyden mixing:
rms(total) = 0.29684E-03 rms(broyden)= 0.29656E-03
rms(prec ) = 0.38089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
7.8582 4.7586 2.8659 2.5479 1.8022 1.8022 0.9807 0.9807 1.0753 1.0753
1.1520 1.1520 0.9944 0.9944 0.9253 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.81561272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00627305
PAW double counting = 5845.08073534 -5783.60942682
entropy T*S EENTRO = 0.01480964
eigenvalues EBANDS = -565.01630236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69873141 eV
energy without entropy = -90.71354105 energy(sigma->0) = -90.70366796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6810331E-05 (-0.1140760E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0591496 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1152.00564127
-Hartree energ DENC = -3120.82252909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00660985
PAW double counting = 5845.22283588 -5783.75154627
entropy T*S EENTRO = 0.01481525
eigenvalues EBANDS = -565.00971630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69873822 eV
energy without entropy = -90.71355348 energy(sigma->0) = -90.70367664
--------------------------------------------------------------------------------------------------------
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 -79.6655 2 -79.6424 3 -79.6681 4 -79.5743 5 -93.0932
6 -93.0703 7 -93.1605 8 -93.2666 9 -39.6836 10 -39.6545
11 -39.5959 12 -39.5881 13 -39.7939 14 -39.6302 15 -40.6907
16 -39.7507 17 -39.6561 18 -40.8013
E-fermi : -5.6690 XC(G=0): -2.5616 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2894 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.039 -0.024 0.005 0.049 0.031 -0.006
-16.757 20.561 0.049 0.031 -0.006 -0.062 -0.039 0.007
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-0.024 0.031 0.010 -10.238 0.053 -0.013 12.645 -0.071
0.005 -0.006 -0.045 0.053 -10.346 0.060 -0.071 12.790
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total augmentation occupancy for first ion, spin component: 1
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0.139 0.127 2.277 -0.026 0.090 0.285 -0.015 0.062
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-0.007 -0.003 0.062 -0.072 0.422 0.018 -0.020 0.080
------------------------ 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 356.54546 1316.32798 -520.86992 -78.59178 -82.67329 -613.77359
Hartree 1007.09471 1746.33012 367.40917 -58.05267 -59.37282 -409.41868
E(xc) -204.44178 -203.95186 -205.12248 -0.08170 0.03891 -0.44403
Local -1936.29546 -3621.62767 -440.75673 135.91139 142.04231 1007.73196
n-local 15.22428 13.93243 14.86003 1.05520 -1.17080 0.05159
augment 7.32122 7.06062 8.08665 -0.10370 0.12432 0.53414
Kinetic 741.89070 735.34537 765.92286 -1.74821 1.54194 16.05176
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.1278107 0.9500459 -2.9373816 -1.6114778 0.5305786 0.7331394
in kB -8.2156620 1.5221419 -4.7062062 -2.5818733 0.8500810 1.1746193
external PRESSURE = -3.7999088 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.192E+03 0.767E+02 0.492E+02 -.208E+03 -.867E+02 -.175E+01 0.158E+02 0.999E+01 -.119E-03 -.655E-03 -.184E-03
-.177E+03 -.616E+02 0.510E+02 0.187E+03 0.664E+02 -.468E+02 -.102E+02 -.494E+01 -.443E+01 0.179E-03 0.345E-03 0.713E-04
0.107E+03 0.673E+02 -.179E+03 -.108E+03 -.728E+02 0.196E+03 0.150E+01 0.555E+01 -.164E+02 -.873E-04 0.223E-03 -.311E-03
0.151E+03 -.119E+03 0.860E+02 -.168E+03 0.124E+03 -.104E+03 0.184E+02 -.461E+01 0.174E+02 0.263E-03 0.179E-03 0.416E-03
0.107E+03 0.153E+03 -.111E+02 -.109E+03 -.155E+03 0.109E+02 0.220E+01 0.245E+01 0.230E+00 0.270E-03 -.100E-02 -.601E-03
-.173E+03 0.794E+02 0.494E+02 0.176E+03 -.796E+02 -.503E+02 -.272E+01 0.137E+00 0.777E+00 -.242E-03 0.338E-03 -.411E-04
0.997E+02 -.894E+02 -.144E+03 -.992E+02 0.915E+02 0.147E+03 -.262E+00 -.210E+01 -.269E+01 -.198E-03 0.104E-02 0.491E-03
-.547E+02 -.157E+03 0.803E+02 0.591E+02 0.158E+03 -.833E+02 -.473E+01 -.176E+01 0.302E+01 0.538E-03 -.143E-03 -.773E-04
0.778E+01 0.407E+02 -.319E+02 -.769E+01 -.432E+02 0.340E+02 -.115E+00 0.244E+01 -.211E+01 0.258E-05 -.153E-03 0.119E-04
0.424E+02 0.202E+02 0.303E+02 -.448E+02 -.206E+02 -.325E+02 0.232E+01 0.288E+00 0.220E+01 -.798E-05 -.663E-04 -.408E-04
-.290E+02 0.164E+02 0.453E+02 0.300E+02 -.172E+02 -.482E+02 -.106E+01 0.640E+00 0.292E+01 0.298E-04 -.273E-04 -.954E-04
-.447E+02 0.143E+02 -.266E+02 0.468E+02 -.149E+02 0.287E+02 -.218E+01 0.436E+00 -.221E+01 0.427E-04 0.131E-04 0.519E-04
0.468E+02 -.160E+02 -.232E+02 -.496E+02 0.166E+02 0.237E+02 0.297E+01 -.602E+00 -.889E+00 -.239E-04 0.632E-04 0.983E-04
-.154E+02 -.255E+02 -.485E+02 0.173E+02 0.267E+02 0.507E+02 -.195E+01 -.136E+01 -.207E+01 -.517E-05 0.106E-03 0.747E-04
-.133E+02 -.344E+02 -.966E+01 0.172E+02 0.369E+02 0.112E+02 -.424E+01 -.190E+01 -.166E+01 0.242E-04 0.859E-04 0.302E-04
-.168E+01 -.245E+02 0.502E+02 0.116E+01 0.254E+02 -.533E+02 0.287E+00 -.101E+01 0.303E+01 0.477E-04 0.701E-04 -.729E-04
-.360E+02 -.382E+02 -.111E+02 0.376E+02 0.402E+02 0.126E+02 -.217E+01 -.187E+01 -.119E+01 -.291E-04 0.454E-04 -.111E-04
0.310E+02 -.268E+02 0.867E+01 -.352E+02 0.256E+02 -.101E+02 0.446E+01 0.182E+01 0.151E+01 0.367E-04 0.102E-03 0.339E-04
-----------------------------------------------------------------------------------------------
-.780E+00 -.942E+01 -.746E+01 0.355E-13 -.206E-12 -.231E-13 0.784E+00 0.943E+01 0.746E+01 0.722E-03 0.565E-03 -.156E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74693 2.25346 4.86030 0.128955 -0.085765 -0.028839
5.70421 4.75385 4.60936 0.123617 -0.131510 -0.158932
3.04879 3.53574 6.53199 -0.062881 0.063025 0.203520
3.30290 5.77464 5.06870 0.664352 -0.126480 -0.127578
3.31584 2.17237 5.65709 0.014307 0.147932 0.057707
6.07628 3.17118 4.56661 0.129663 -0.094607 -0.071094
2.86188 5.16649 6.54792 0.210581 -0.065877 -0.032047
4.85044 6.13562 4.46518 -0.277412 -0.319195 0.063198
3.36523 1.04821 6.61923 -0.019910 -0.108528 0.017775
2.24090 2.03175 4.64675 -0.084559 -0.089178 -0.063691
6.57587 2.85720 3.19969 0.001822 -0.122690 0.053599
7.11283 2.94854 5.61956 -0.088952 -0.095890 -0.079925
1.44923 5.46384 6.93676 0.102999 0.045789 -0.322126
3.78853 5.79808 7.52665 0.027602 -0.134230 0.171162
3.90117 8.11238 5.27268 -0.294756 0.549989 -0.071176
4.69215 6.58649 3.05988 -0.231259 -0.126474 -0.041961
5.83256 7.08084 5.09029 -0.576165 0.115919 0.350295
3.23513 7.83448 5.03194 0.231996 0.577769 0.080114
-----------------------------------------------------------------------------------
total drift: 0.004009 0.004634 -0.001686
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6987382214 eV
energy without entropy= -90.7135534752 energy(sigma->0) = -90.70367664
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.995 0.004 4.232
3 1.234 2.979 0.005 4.218
4 1.243 2.941 0.006 4.190
5 0.673 0.960 0.310 1.943
6 0.671 0.960 0.315 1.946
7 0.672 0.954 0.300 1.926
8 0.671 0.934 0.290 1.896
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.71 1.24 26.10
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.522
User time (sec): 158.762
System time (sec): 0.760
Elapsed time (sec): 159.672
Maximum memory used (kb): 890744.
Average memory used (kb): N/A
Minor page faults: 122551
Major page faults: 0
Voluntary context switches: 2842