iterations/neb0_image05_iter116_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 01:53:27
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 0.472 0.228 0.490- 5 1.64 6 1.65
2 0.534 0.483 0.429- 6 1.64 8 1.70
3 0.323 0.358 0.671- 7 1.62 5 1.66
4 0.330 0.595 0.535- 18 0.99 7 1.69 8 2.15
5 0.330 0.224 0.572- 9 1.49 10 1.50 1 1.64 3 1.66
6 0.593 0.333 0.450- 11 1.48 12 1.50 2 1.64 1 1.65
7 0.285 0.516 0.677- 14 1.48 13 1.48 3 1.62 4 1.69
8 0.508 0.651 0.428- 16 1.51 17 1.51 15 1.57 2 1.70 4 2.15
9 0.329 0.103 0.660- 5 1.49
10 0.213 0.225 0.480- 5 1.50
11 0.649 0.278 0.324- 6 1.48
12 0.696 0.327 0.559- 6 1.50
13 0.138 0.534 0.686- 7 1.48
14 0.360 0.577 0.789- 7 1.48
15 0.415 0.777 0.443- 8 1.57
16 0.523 0.675 0.280- 8 1.51
17 0.612 0.698 0.528- 8 1.51
18 0.300 0.689 0.532- 4 0.99
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)
0.471608370 0.228051490 0.489650530
0.533601790 0.483469550 0.429414070
0.322842740 0.357755030 0.670609040
0.330245880 0.594958210 0.534659350
0.330414930 0.223953140 0.572399490
0.593404270 0.332600340 0.449669100
0.285473630 0.515763700 0.676626360
0.508355430 0.651342340 0.428142350
0.329164180 0.103183110 0.659512310
0.212523430 0.225317920 0.479901170
0.648970220 0.277653170 0.323596810
0.696020970 0.327437210 0.558666940
0.138496710 0.534369650 0.686374990
0.360208150 0.577270660 0.788713570
0.414748040 0.776760080 0.442976310
0.522799980 0.675106680 0.280026550
0.611586710 0.698201670 0.528398280
0.299620640 0.689323950 0.531720780
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)
0.47160837 0.22805149 0.48965053
0.53360179 0.48346955 0.42941407
0.32284274 0.35775503 0.67060904
0.33024588 0.59495821 0.53465935
0.33041493 0.22395314 0.57239949
0.59340427 0.33260034 0.44966910
0.28547363 0.51576370 0.67662636
0.50835543 0.65134234 0.42814235
0.32916418 0.10318311 0.65951231
0.21252343 0.22531792 0.47990117
0.64897022 0.27765317 0.32359681
0.69602097 0.32743721 0.55866694
0.13849671 0.53436965 0.68637499
0.36020815 0.57727066 0.78871357
0.41474804 0.77676008 0.44297631
0.52279998 0.67510668 0.28002655
0.61158671 0.69820167 0.52839828
0.29962064 0.68932395 0.53172078
position of ions in cartesian coordinates (Angst):
4.71608370 2.28051490 4.89650530
5.33601790 4.83469550 4.29414070
3.22842740 3.57755030 6.70609040
3.30245880 5.94958210 5.34659350
3.30414930 2.23953140 5.72399490
5.93404270 3.32600340 4.49669100
2.85473630 5.15763700 6.76626360
5.08355430 6.51342340 4.28142350
3.29164180 1.03183110 6.59512310
2.12523430 2.25317920 4.79901170
6.48970220 2.77653170 3.23596810
6.96020970 3.27437210 5.58666940
1.38496710 5.34369650 6.86374990
3.60208150 5.77270660 7.88713570
4.14748040 7.76760080 4.42976310
5.22799980 6.75106680 2.80026550
6.11586710 6.98201670 5.28398280
2.99620640 6.89323950 5.31720780
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
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 : 632
total energy-change (2. order) : 0.3717930E+03 (-0.1429487E+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 = 1119.70146787
-Hartree energ DENC = -2914.43617414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42094672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00390915
eigenvalues EBANDS = -266.61419566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.79295364 eV
energy without entropy = 371.79686278 energy(sigma->0) = 371.79425669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676129E+03 (-0.3554866E+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 = 1119.70146787
-Hartree energ DENC = -2914.43617414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42094672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00340735
eigenvalues EBANDS = -634.23443445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.18003135 eV
energy without entropy = 4.17662400 energy(sigma->0) = 4.17889557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9825353E+02 (-0.9787988E+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 = 1119.70146787
-Hartree energ DENC = -2914.43617414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42094672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01185884
eigenvalues EBANDS = -732.49641140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.07349412 eV
energy without entropy = -94.08535295 energy(sigma->0) = -94.07744706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4709491E+01 (-0.4696802E+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 = 1119.70146787
-Hartree energ DENC = -2914.43617414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42094672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159741
eigenvalues EBANDS = -737.20564114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.78298529 eV
energy without entropy = -98.79458270 energy(sigma->0) = -98.78685109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1011765E+00 (-0.1011168E+00)
number of electron 50.0000062 magnetization
augmentation part 2.6568371 magnetization
Broyden mixing:
rms(total) = 0.21795E+01 rms(broyden)= 0.21784E+01
rms(prec ) = 0.26839E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -2914.43617414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42094672
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159712
eigenvalues EBANDS = -737.30681736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88416180 eV
energy without entropy = -98.89575892 energy(sigma->0) = -98.88802750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8328080E+01 (-0.2875790E+01)
number of electron 50.0000055 magnetization
augmentation part 2.1070789 magnetization
Broyden mixing:
rms(total) = 0.11182E+01 rms(broyden)= 0.11178E+01
rms(prec ) = 0.12587E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3013.08150395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91228288
PAW double counting = 3049.80292073 -2988.12451274
entropy T*S EENTRO = 0.01364342
eigenvalues EBANDS = -635.41553084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55608143 eV
energy without entropy = -90.56972484 energy(sigma->0) = -90.56062923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8673805E+00 (-0.1779576E+00)
number of electron 50.0000054 magnetization
augmentation part 2.0220782 magnetization
Broyden mixing:
rms(total) = 0.46875E+00 rms(broyden)= 0.46869E+00
rms(prec ) = 0.57808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2816
1.1305 1.4327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3038.66637301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.97426775
PAW double counting = 4577.57464964 -4515.99201881
entropy T*S EENTRO = 0.01241586
eigenvalues EBANDS = -610.92826138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68870089 eV
energy without entropy = -89.70111675 energy(sigma->0) = -89.69283951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3893877E+00 (-0.6209637E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0421440 magnetization
Broyden mixing:
rms(total) = 0.15648E+00 rms(broyden)= 0.15647E+00
rms(prec ) = 0.22035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.1544 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3053.54868396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20323588
PAW double counting = 5260.11594750 -5198.52585309
entropy T*S EENTRO = 0.01167811
eigenvalues EBANDS = -596.89225673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.29931323 eV
energy without entropy = -89.31099133 energy(sigma->0) = -89.30320593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8236853E-01 (-0.1254198E-01)
number of electron 50.0000054 magnetization
augmentation part 2.0464033 magnetization
Broyden mixing:
rms(total) = 0.44533E-01 rms(broyden)= 0.44510E-01
rms(prec ) = 0.92676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.3807 1.1381 1.1381 1.3424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3068.55728745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12888519
PAW double counting = 5506.76347890 -5445.21649191
entropy T*S EENTRO = 0.01172826
eigenvalues EBANDS = -582.68387674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21694470 eV
energy without entropy = -89.22867296 energy(sigma->0) = -89.22085412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1127318E-01 (-0.5128868E-02)
number of electron 50.0000055 magnetization
augmentation part 2.0344731 magnetization
Broyden mixing:
rms(total) = 0.34253E-01 rms(broyden)= 0.34239E-01
rms(prec ) = 0.60961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5721
2.3377 2.3377 0.9125 1.1362 1.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3077.66769067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51158640
PAW double counting = 5556.83471080 -5495.30570458
entropy T*S EENTRO = 0.01196056
eigenvalues EBANDS = -573.92715310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20567152 eV
energy without entropy = -89.21763208 energy(sigma->0) = -89.20965837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1916186E-02 (-0.1177764E-02)
number of electron 50.0000054 magnetization
augmentation part 2.0403075 magnetization
Broyden mixing:
rms(total) = 0.12196E-01 rms(broyden)= 0.12189E-01
rms(prec ) = 0.33447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5500
2.6983 2.2503 0.9841 1.0770 1.1453 1.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3079.11726890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44488945
PAW double counting = 5492.22299746 -5430.65255023
entropy T*S EENTRO = 0.01190313
eigenvalues EBANDS = -572.45417769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20758770 eV
energy without entropy = -89.21949084 energy(sigma->0) = -89.21155542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) :-0.1769792E-02 (-0.3398321E-03)
number of electron 50.0000054 magnetization
augmentation part 2.0409673 magnetization
Broyden mixing:
rms(total) = 0.12445E-01 rms(broyden)= 0.12444E-01
rms(prec ) = 0.24419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5995
2.7415 2.7415 0.9415 1.2679 1.2679 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3081.72949668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52463152
PAW double counting = 5497.22046168 -5435.64391006
entropy T*S EENTRO = 0.01193717
eigenvalues EBANDS = -569.92960020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.20935750 eV
energy without entropy = -89.22129467 energy(sigma->0) = -89.21333655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.5549987E-02 (-0.2575229E-03)
number of electron 50.0000055 magnetization
augmentation part 2.0392281 magnetization
Broyden mixing:
rms(total) = 0.69650E-02 rms(broyden)= 0.69619E-02
rms(prec ) = 0.12944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
3.8727 2.3361 2.3361 0.9304 1.1097 1.1097 0.9979 0.9979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3083.50378507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53751352
PAW double counting = 5490.99376957 -5429.41184795
entropy T*S EENTRO = 0.01202973
eigenvalues EBANDS = -568.17920635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21490748 eV
energy without entropy = -89.22693721 energy(sigma->0) = -89.21891739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2564379E-02 (-0.8525704E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0384388 magnetization
Broyden mixing:
rms(total) = 0.53812E-02 rms(broyden)= 0.53802E-02
rms(prec ) = 0.88326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7747
4.6664 2.5098 2.3949 1.1905 1.1905 1.0375 0.9069 1.0380 1.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.59454775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56982681
PAW double counting = 5499.01918924 -5437.43786158
entropy T*S EENTRO = 0.01202204
eigenvalues EBANDS = -567.12271970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.21747186 eV
energy without entropy = -89.22949390 energy(sigma->0) = -89.22147921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2892899E-02 (-0.8083895E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0386416 magnetization
Broyden mixing:
rms(total) = 0.31675E-02 rms(broyden)= 0.31650E-02
rms(prec ) = 0.51127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8021
5.5132 2.6550 2.1809 1.5158 1.0529 1.0529 1.1329 1.1329 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.81235021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56316604
PAW double counting = 5494.93411020 -5433.35342301
entropy T*S EENTRO = 0.01199222
eigenvalues EBANDS = -566.90047907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22036476 eV
energy without entropy = -89.23235699 energy(sigma->0) = -89.22436217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1146901E-02 (-0.1261130E-04)
number of electron 50.0000054 magnetization
augmentation part 2.0390656 magnetization
Broyden mixing:
rms(total) = 0.23477E-02 rms(broyden)= 0.23473E-02
rms(prec ) = 0.36453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
6.2163 2.8826 2.3908 1.9658 0.9302 1.0633 1.0633 1.1467 1.1467 1.0717
1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.74968872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55356977
PAW double counting = 5493.32457032 -5431.74279303
entropy T*S EENTRO = 0.01199601
eigenvalues EBANDS = -566.95578510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22151166 eV
energy without entropy = -89.23350768 energy(sigma->0) = -89.22551033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.1059441E-02 (-0.1669353E-04)
number of electron 50.0000055 magnetization
augmentation part 2.0393085 magnetization
Broyden mixing:
rms(total) = 0.10350E-02 rms(broyden)= 0.10336E-02
rms(prec ) = 0.17113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.5413 3.0580 2.3015 2.3015 1.6093 1.0536 1.0536 1.1243 1.1243 0.9138
1.0055 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.78822973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55152864
PAW double counting = 5495.08523482 -5433.50369681
entropy T*S EENTRO = 0.01200298
eigenvalues EBANDS = -566.91603007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22257110 eV
energy without entropy = -89.23457409 energy(sigma->0) = -89.22657210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4600935E-03 (-0.5332624E-05)
number of electron 50.0000055 magnetization
augmentation part 2.0390363 magnetization
Broyden mixing:
rms(total) = 0.75900E-03 rms(broyden)= 0.75860E-03
rms(prec ) = 0.10799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
7.1209 3.5788 2.5424 2.2243 1.0604 1.0604 1.4522 1.0817 1.0817 0.9443
0.9443 1.0797 1.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.77904701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55123652
PAW double counting = 5496.26808384 -5434.68713184
entropy T*S EENTRO = 0.01200448
eigenvalues EBANDS = -566.92479626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22303120 eV
energy without entropy = -89.23503568 energy(sigma->0) = -89.22703269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9913464E-04 (-0.7866788E-06)
number of electron 50.0000055 magnetization
augmentation part 2.0390455 magnetization
Broyden mixing:
rms(total) = 0.42126E-03 rms(broyden)= 0.42119E-03
rms(prec ) = 0.62560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.2445 3.8518 2.5795 2.0760 1.6563 1.6563 1.0588 1.0588 1.1355 1.1355
1.1020 0.9291 0.9862 0.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.78041358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55094001
PAW double counting = 5496.24706265 -5434.66595709
entropy T*S EENTRO = 0.01200050
eigenvalues EBANDS = -566.92338188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22313033 eV
energy without entropy = -89.23513083 energy(sigma->0) = -89.22713050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1023712E-03 (-0.2298576E-05)
number of electron 50.0000054 magnetization
augmentation part 2.0391496 magnetization
Broyden mixing:
rms(total) = 0.65380E-03 rms(broyden)= 0.65338E-03
rms(prec ) = 0.84504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.5238 4.5602 2.6227 2.6227 1.9814 1.4529 1.0724 1.0724 1.1174 1.1174
0.9085 0.9813 0.9813 0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.76813640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55058823
PAW double counting = 5495.65560221 -5434.07431064
entropy T*S EENTRO = 0.01199516
eigenvalues EBANDS = -566.93559033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22323270 eV
energy without entropy = -89.23522786 energy(sigma->0) = -89.22723109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2872500E-04 (-0.4574480E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0390947 magnetization
Broyden mixing:
rms(total) = 0.36653E-03 rms(broyden)= 0.36649E-03
rms(prec ) = 0.47061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9735
7.7257 4.6797 2.8528 2.4773 2.0166 1.5003 1.1061 1.1061 1.0193 1.0193
1.1136 1.1136 0.9332 0.9332 0.9899 0.9899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.76984313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55077435
PAW double counting = 5495.83241427 -5434.25125173
entropy T*S EENTRO = 0.01199883
eigenvalues EBANDS = -566.93397307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22326143 eV
energy without entropy = -89.23526025 energy(sigma->0) = -89.22726104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.6664556E-05 (-0.4960262E-06)
number of electron 50.0000054 magnetization
augmentation part 2.0390947 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1119.70146787
-Hartree energ DENC = -3084.77434977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55103398
PAW double counting = 5495.97593488 -5434.39486017
entropy T*S EENTRO = 0.01200109
eigenvalues EBANDS = -566.92964718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.22326809 eV
energy without entropy = -89.23526919 energy(sigma->0) = -89.22726846
--------------------------------------------------------------------------------------------------------
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 -79.4995 2 -79.0602 3 -80.0308 4 -80.9181 5 -93.2463
6 -92.8393 7 -93.6195 8 -92.7913 9 -39.7666 10 -39.7471
11 -39.3587 12 -39.3679 13 -40.1251 14 -40.1173 15 -38.6477
16 -38.9794 17 -39.1612 18 -44.5404
E-fermi : -5.0433 XC(G=0): -2.5994 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3141 2.00000
2 -24.2034 2.00000
3 -23.5748 2.00000
4 -22.8954 2.00000
5 -14.3023 2.00000
6 -13.3555 2.00000
7 -12.9712 2.00000
8 -11.8789 2.00000
9 -10.6865 2.00000
10 -10.2731 2.00000
11 -9.6886 2.00000
12 -9.2946 2.00000
13 -9.2107 2.00000
14 -8.7245 2.00000
15 -8.6454 2.00000
16 -8.3165 2.00000
17 -8.1731 2.00000
18 -7.5771 2.00000
19 -7.2943 2.00000
20 -7.0534 2.00000
21 -6.6816 2.00000
22 -6.4110 2.00000
23 -6.1391 2.00000
24 -5.5798 2.00099
25 -5.2068 1.98870
26 -0.1276 -0.00000
27 -0.0257 -0.00000
28 0.1564 -0.00000
29 0.6361 0.00000
30 0.9178 0.00000
31 1.1753 0.00000
32 1.2905 0.00000
33 1.4040 0.00000
34 1.5395 0.00000
35 1.6377 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3147 2.00000
2 -24.2038 2.00000
3 -23.5753 2.00000
4 -22.8959 2.00000
5 -14.3025 2.00000
6 -13.3560 2.00000
7 -12.9714 2.00000
8 -11.8797 2.00000
9 -10.6862 2.00000
10 -10.2730 2.00000
11 -9.6894 2.00000
12 -9.2948 2.00000
13 -9.2130 2.00000
14 -8.7234 2.00000
15 -8.6459 2.00000
16 -8.3173 2.00000
17 -8.1737 2.00000
18 -7.5777 2.00000
19 -7.2949 2.00000
20 -7.0548 2.00000
21 -6.6822 2.00000
22 -6.4131 2.00000
23 -6.1404 2.00000
24 -5.5808 2.00096
25 -5.2075 1.99028
26 -0.1083 -0.00000
27 0.0717 -0.00000
28 0.2483 -0.00000
29 0.6277 0.00000
30 0.7476 0.00000
31 1.0227 0.00000
32 1.2063 0.00000
33 1.3555 0.00000
34 1.5224 0.00000
35 1.6834 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3147 2.00000
2 -24.2039 2.00000
3 -23.5752 2.00000
4 -22.8959 2.00000
5 -14.3015 2.00000
6 -13.3565 2.00000
7 -12.9737 2.00000
8 -11.8786 2.00000
9 -10.6845 2.00000
10 -10.2667 2.00000
11 -9.6915 2.00000
12 -9.3079 2.00000
13 -9.2138 2.00000
14 -8.7239 2.00000
15 -8.6447 2.00000
16 -8.3147 2.00000
17 -8.1731 2.00000
18 -7.5765 2.00000
19 -7.2896 2.00000
20 -7.0506 2.00000
21 -6.6775 2.00000
22 -6.4099 2.00000
23 -6.1450 2.00000
24 -5.5825 2.00092
25 -5.2158 2.00871
26 -0.0913 -0.00000
27 0.0222 -0.00000
28 0.2103 -0.00000
29 0.6528 0.00000
30 0.8422 0.00000
31 1.0297 0.00000
32 1.2163 0.00000
33 1.3450 0.00000
34 1.5245 0.00000
35 1.7198 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3147 2.00000
2 -24.2039 2.00000
3 -23.5752 2.00000
4 -22.8959 2.00000
5 -14.3026 2.00000
6 -13.3558 2.00000
7 -12.9714 2.00000
8 -11.8794 2.00000
9 -10.6867 2.00000
10 -10.2734 2.00000
11 -9.6894 2.00000
12 -9.2956 2.00000
13 -9.2113 2.00000
14 -8.7250 2.00000
15 -8.6458 2.00000
16 -8.3161 2.00000
17 -8.1738 2.00000
18 -7.5785 2.00000
19 -7.2957 2.00000
20 -7.0522 2.00000
21 -6.6827 2.00000
22 -6.4125 2.00000
23 -6.1395 2.00000
24 -5.5809 2.00096
25 -5.2072 1.98969
26 -0.1217 -0.00000
27 0.0293 -0.00000
28 0.2075 -0.00000
29 0.6031 0.00000
30 0.7660 0.00000
31 1.1729 0.00000
32 1.2902 0.00000
33 1.3967 0.00000
34 1.4595 0.00000
35 1.7239 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3147 2.00000
2 -24.2039 2.00000
3 -23.5752 2.00000
4 -22.8959 2.00000
5 -14.3015 2.00000
6 -13.3565 2.00000
7 -12.9737 2.00000
8 -11.8787 2.00000
9 -10.6838 2.00000
10 -10.2661 2.00000
11 -9.6916 2.00000
12 -9.3078 2.00000
13 -9.2156 2.00000
14 -8.7223 2.00000
15 -8.6450 2.00000
16 -8.3150 2.00000
17 -8.1729 2.00000
18 -7.5761 2.00000
19 -7.2892 2.00000
20 -7.0516 2.00000
21 -6.6772 2.00000
22 -6.4112 2.00000
23 -6.1460 2.00000
24 -5.5826 2.00092
25 -5.2158 2.00866
26 -0.0434 -0.00000
27 0.1060 -0.00000
28 0.2606 -0.00000
29 0.5957 0.00000
30 0.8516 0.00000
31 1.0044 0.00000
32 1.1589 0.00000
33 1.2749 0.00000
34 1.4267 0.00000
35 1.5990 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3146 2.00000
2 -24.2038 2.00000
3 -23.5752 2.00000
4 -22.8959 2.00000
5 -14.3015 2.00000
6 -13.3563 2.00000
7 -12.9738 2.00000
8 -11.8787 2.00000
9 -10.6842 2.00000
10 -10.2665 2.00000
11 -9.6917 2.00000
12 -9.3086 2.00000
13 -9.2138 2.00000
14 -8.7239 2.00000
15 -8.6447 2.00000
16 -8.3139 2.00000
17 -8.1730 2.00000
18 -7.5769 2.00000
19 -7.2902 2.00000
20 -7.0490 2.00000
21 -6.6776 2.00000
22 -6.4108 2.00000
23 -6.1448 2.00000
24 -5.5828 2.00092
25 -5.2157 2.00843
26 -0.0931 -0.00000
27 0.0178 -0.00000
28 0.2796 -0.00000
29 0.6775 0.00000
30 0.8879 0.00000
31 1.0168 0.00000
32 1.2779 0.00000
33 1.3327 0.00000
34 1.4824 0.00000
35 1.5102 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3147 2.00000
2 -24.2038 2.00000
3 -23.5753 2.00000
4 -22.8958 2.00000
5 -14.3025 2.00000
6 -13.3559 2.00000
7 -12.9714 2.00000
8 -11.8796 2.00000
9 -10.6860 2.00000
10 -10.2729 2.00000
11 -9.6895 2.00000
12 -9.2955 2.00000
13 -9.2130 2.00000
14 -8.7233 2.00000
15 -8.6459 2.00000
16 -8.3165 2.00000
17 -8.1738 2.00000
18 -7.5780 2.00000
19 -7.2953 2.00000
20 -7.0533 2.00000
21 -6.6826 2.00000
22 -6.4137 2.00000
23 -6.1400 2.00000
24 -5.5811 2.00096
25 -5.2073 1.98995
26 -0.1418 -0.00000
27 0.0979 -0.00000
28 0.3547 0.00000
29 0.5993 0.00000
30 0.8533 0.00000
31 0.9724 0.00000
32 1.2454 0.00000
33 1.3382 0.00000
34 1.5194 0.00000
35 1.5664 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3142 2.00000
2 -24.2035 2.00000
3 -23.5749 2.00000
4 -22.8954 2.00000
5 -14.3013 2.00000
6 -13.3562 2.00000
7 -12.9735 2.00000
8 -11.8784 2.00000
9 -10.6832 2.00000
10 -10.2657 2.00000
11 -9.6915 2.00000
12 -9.3080 2.00000
13 -9.2154 2.00000
14 -8.7220 2.00000
15 -8.6444 2.00000
16 -8.3138 2.00000
17 -8.1726 2.00000
18 -7.5760 2.00000
19 -7.2891 2.00000
20 -7.0495 2.00000
21 -6.6770 2.00000
22 -6.4115 2.00000
23 -6.1450 2.00000
24 -5.5823 2.00093
25 -5.2155 2.00802
26 -0.0887 -0.00000
27 0.1215 -0.00000
28 0.3034 0.00000
29 0.6396 0.00000
30 0.9349 0.00000
31 1.1164 0.00000
32 1.2120 0.00000
33 1.3224 0.00000
34 1.4353 0.00000
35 1.5643 0.00000
--------------------------------------------------------------------------------------------------------
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
13.648 -16.721 -0.045 -0.022 0.013 0.057 0.028 -0.017
-16.721 20.515 0.058 0.028 -0.017 -0.073 -0.036 0.022
-0.045 0.058 -10.220 0.014 -0.044 12.620 -0.019 0.059
-0.022 0.028 0.014 -10.209 0.057 -0.019 12.604 -0.076
0.013 -0.017 -0.044 0.057 -10.302 0.059 -0.076 12.729
0.057 -0.073 12.620 -0.019 0.059 -15.501 0.025 -0.080
0.028 -0.036 -0.019 12.604 -0.076 0.025 -15.480 0.102
-0.017 0.022 0.059 -0.076 12.729 -0.080 0.102 -15.648
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.159 0.076 -0.045 0.065 0.031 -0.018
0.570 0.140 0.148 0.072 -0.044 0.030 0.014 -0.008
0.159 0.148 2.284 -0.032 0.083 0.293 -0.020 0.060
0.076 0.072 -0.032 2.282 -0.112 -0.020 0.281 -0.077
-0.045 -0.044 0.083 -0.112 2.444 0.060 -0.078 0.405
0.065 0.030 0.293 -0.020 0.060 0.042 -0.006 0.017
0.031 0.014 -0.020 0.281 -0.078 -0.006 0.040 -0.022
-0.018 -0.008 0.060 -0.077 0.405 0.017 -0.022 0.075
------------------------ 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 90.95850 1349.66361 -320.92272 -95.50566 -119.89468 -661.98575
Hartree 837.71040 1711.63365 535.42115 -54.77728 -79.95488 -462.83636
E(xc) -204.05435 -203.06301 -204.39724 -0.04188 -0.17979 -0.60800
Local -1515.16091 -3602.26175 -811.18273 143.68721 195.43468 1108.51997
n-local 13.41272 15.85525 14.88045 -2.53239 0.67932 2.63179
augment 8.02091 5.67877 8.29332 0.83515 0.08755 0.34873
Kinetic 758.71861 709.75961 767.80103 9.40171 3.53537 12.20172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8610617 -5.2008135 -2.5736824 1.0668698 -0.2924321 -1.7279018
in kB -4.5839282 -8.3326255 -4.1234956 1.7093146 -0.4685280 -2.7684051
external PRESSURE = -5.6800164 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
-----------------------------------------------------------------------------------------------
-.536E+02 0.198E+03 0.693E+02 0.591E+02 -.217E+03 -.783E+02 -.574E+01 0.185E+02 0.914E+01 0.264E-03 -.124E-02 -.702E-03
-.104E+03 -.410E+02 0.115E+03 0.973E+02 0.429E+02 -.120E+03 0.640E+01 -.192E+01 0.498E+01 -.244E-03 0.474E-03 -.494E-03
0.660E+02 0.708E+02 -.189E+03 -.593E+02 -.789E+02 0.207E+03 -.674E+01 0.808E+01 -.176E+02 -.743E-05 -.260E-03 0.470E-03
0.106E+03 -.104E+03 0.428E+02 -.941E+02 0.844E+02 -.635E+02 -.122E+02 0.199E+02 0.208E+02 -.678E-04 -.744E-04 -.699E-03
0.117E+03 0.148E+03 -.993E+01 -.119E+03 -.150E+03 0.917E+01 0.166E+01 0.263E+01 0.752E+00 0.317E-03 -.135E-04 -.177E-03
-.175E+03 0.616E+02 0.461E+02 0.179E+03 -.626E+02 -.468E+02 -.349E+01 0.125E+01 0.670E+00 -.424E-03 0.178E-03 -.279E-03
0.976E+02 -.799E+02 -.143E+03 -.997E+02 0.809E+02 0.147E+03 0.194E+01 -.124E+01 -.318E+01 0.501E-04 -.123E-03 -.156E-04
-.555E+02 -.146E+03 0.614E+02 0.623E+02 0.153E+03 -.650E+02 -.655E+01 -.726E+01 0.355E+01 0.411E-04 -.351E-03 -.214E-03
0.999E+01 0.420E+02 -.281E+02 -.100E+02 -.445E+02 0.299E+02 0.388E-02 0.259E+01 -.186E+01 0.542E-05 -.120E-03 0.481E-05
0.448E+02 0.168E+02 0.272E+02 -.471E+02 -.168E+02 -.291E+02 0.245E+01 -.107E-01 0.193E+01 -.720E-04 -.305E-04 -.993E-04
-.307E+02 0.207E+02 0.420E+02 0.320E+02 -.218E+02 -.448E+02 -.118E+01 0.121E+01 0.271E+01 0.697E-04 -.123E-03 -.129E-03
-.461E+02 0.836E+01 -.268E+02 0.482E+02 -.837E+01 0.290E+02 -.212E+01 0.131E+00 -.224E+01 0.115E-03 -.423E-04 0.338E-04
0.510E+02 -.117E+02 -.170E+02 -.542E+02 0.121E+02 0.173E+02 0.319E+01 -.363E+00 -.208E+00 -.114E-03 -.111E-05 0.404E-04
-.114E+02 -.243E+02 -.485E+02 0.131E+02 0.256E+02 0.511E+02 -.166E+01 -.133E+01 -.247E+01 0.463E-04 0.764E-04 0.117E-03
0.790E+01 -.442E+02 0.122E+02 -.901E+01 0.461E+02 -.122E+02 0.119E+01 -.213E+01 -.484E-01 0.262E-04 0.116E-03 -.562E-04
-.915E+01 -.210E+02 0.463E+02 0.970E+01 0.214E+02 -.491E+02 -.206E+00 -.509E+00 0.291E+01 0.489E-04 0.720E-04 -.736E-04
-.377E+02 -.285E+02 -.208E+02 0.396E+02 0.293E+02 0.224E+02 -.197E+01 -.944E+00 -.197E+01 -.766E-05 0.756E-04 -.363E-04
0.455E+02 -.968E+02 0.312E+01 -.477E+02 0.104E+03 -.374E+01 0.223E+01 -.738E+01 0.481E+00 0.326E-04 -.163E-05 -.388E-04
-----------------------------------------------------------------------------------------------
0.228E+02 -.312E+02 -.183E+02 0.284E-13 0.284E-13 0.560E-13 -.228E+02 0.313E+02 0.183E+02 0.781E-04 -.139E-02 -.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71608 2.28051 4.89651 -0.248979 -0.060650 0.078699
5.33602 4.83470 4.29414 0.063432 -0.057792 0.036264
3.22843 3.57755 6.70609 -0.037675 -0.038735 -0.163047
3.30246 5.94958 5.34659 -0.340582 0.398585 0.077310
3.30415 2.23953 5.72399 0.135358 0.032873 -0.016746
5.93404 3.32600 4.49669 -0.166933 0.278232 -0.049081
2.85474 5.15764 6.76626 -0.177681 -0.285819 0.415700
5.08355 6.51342 4.28142 0.242352 0.232704 -0.038232
3.29164 1.03183 6.59512 -0.012866 0.081472 -0.014101
2.12523 2.25318 4.79901 0.159736 0.012018 0.047860
6.48970 2.77653 3.23597 0.071171 0.109041 -0.107876
6.96021 3.27437 5.58667 -0.086047 0.121871 -0.052998
1.38497 5.34370 6.86375 -0.069283 0.048881 0.080331
3.60208 5.77271 7.88714 0.004091 0.017429 0.093969
4.14748 7.76760 4.42976 0.074538 -0.252925 -0.032510
5.22800 6.75107 2.80027 0.347408 -0.129648 0.145697
6.11587 6.98202 5.28398 -0.042746 -0.114929 -0.359484
2.99621 6.89324 5.31721 0.084708 -0.392611 -0.141754
-----------------------------------------------------------------------------------
total drift: -0.012249 0.027899 0.011660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.2232680923 eV
energy without entropy= -89.2352691862 energy(sigma->0) = -89.22726846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.970 0.005 4.213
2 1.232 2.969 0.004 4.205
3 1.236 2.973 0.005 4.214
4 1.253 2.943 0.010 4.206
5 0.672 0.949 0.299 1.920
6 0.668 0.949 0.307 1.925
7 0.679 0.964 0.294 1.937
8 0.661 0.887 0.213 1.761
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.154
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.145 0.006 0.000 0.150
--------------------------------------------------
tot 9.14 15.62 1.14 25.90
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.856
User time (sec): 158.020
System time (sec): 0.836
Elapsed time (sec): 159.001
Maximum memory used (kb): 884116.
Average memory used (kb): N/A
Minor page faults: 148111
Major page faults: 0
Voluntary context switches: 3295