./iterations/neb0_image05_iter52_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:53:56
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 0.470 0.224 0.481- 6 1.64 5 1.64
2 0.526 0.476 0.410- 6 1.64 8 1.67
3 0.334 0.365 0.666- 7 1.63 5 1.67
4 0.349 0.605 0.558- 18 1.05 7 1.68 8 2.03
5 0.332 0.229 0.570- 9 1.48 10 1.49 1 1.64 3 1.67
6 0.590 0.329 0.442- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.287 0.519 0.689- 14 1.51 13 1.51 3 1.63 4 1.68
8 0.503 0.640 0.431- 16 1.46 17 1.48 15 1.63 2 1.67 4 2.03
9 0.330 0.116 0.665- 5 1.48
10 0.212 0.233 0.480- 5 1.49
11 0.655 0.266 0.325- 6 1.48
12 0.690 0.339 0.552- 6 1.49
13 0.137 0.534 0.690- 7 1.51
14 0.344 0.569 0.819- 7 1.51
15 0.393 0.760 0.422- 8 1.63
16 0.531 0.683 0.293- 8 1.46
17 0.597 0.692 0.533- 8 1.48
18 0.330 0.693 0.505- 4 1.05
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)
0.470364690 0.223928090 0.481378100
0.526208460 0.476233600 0.410020590
0.333674830 0.365180110 0.666402130
0.349454550 0.604521060 0.557841550
0.331997220 0.229356570 0.570018860
0.590456600 0.328939040 0.441800080
0.286855510 0.519490110 0.688560910
0.503061170 0.639981210 0.430692350
0.330478020 0.115912010 0.665179410
0.212489920 0.232835310 0.480367180
0.654881740 0.265712530 0.324518270
0.689561400 0.338544500 0.552421210
0.136509050 0.534197280 0.690252300
0.343884250 0.568938390 0.819258130
0.393033610 0.760392530 0.421591560
0.530705940 0.682522570 0.293312390
0.596635310 0.692471400 0.532721860
0.329833840 0.693361640 0.504721080
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)
0.47036469 0.22392809 0.48137810
0.52620846 0.47623360 0.41002059
0.33367483 0.36518011 0.66640213
0.34945455 0.60452106 0.55784155
0.33199722 0.22935657 0.57001886
0.59045660 0.32893904 0.44180008
0.28685551 0.51949011 0.68856091
0.50306117 0.63998121 0.43069235
0.33047802 0.11591201 0.66517941
0.21248992 0.23283531 0.48036718
0.65488174 0.26571253 0.32451827
0.68956140 0.33854450 0.55242121
0.13650905 0.53419728 0.69025230
0.34388425 0.56893839 0.81925813
0.39303361 0.76039253 0.42159156
0.53070594 0.68252257 0.29331239
0.59663531 0.69247140 0.53272186
0.32983384 0.69336164 0.50472108
position of ions in cartesian coordinates (Angst):
4.70364690 2.23928090 4.81378100
5.26208460 4.76233600 4.10020590
3.33674830 3.65180110 6.66402130
3.49454550 6.04521060 5.57841550
3.31997220 2.29356570 5.70018860
5.90456600 3.28939040 4.41800080
2.86855510 5.19490110 6.88560910
5.03061170 6.39981210 4.30692350
3.30478020 1.15912010 6.65179410
2.12489920 2.32835310 4.80367180
6.54881740 2.65712530 3.24518270
6.89561400 3.38544500 5.52421210
1.36509050 5.34197280 6.90252300
3.43884250 5.68938390 8.19258130
3.93033610 7.60392530 4.21591560
5.30705940 6.82522570 2.93312390
5.96635310 6.92471400 5.32721860
3.29833840 6.93361640 5.04721080
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4051 (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) : 0.3731760E+03 (-0.1431122E+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 = 1139.03127796
-Hartree energ DENC = -2931.44452127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69666274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01015086
eigenvalues EBANDS = -267.84236413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.17602415 eV
energy without entropy = 373.16587329 energy(sigma->0) = 373.17264053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3690058E+03 (-0.3570476E+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 = 1139.03127796
-Hartree energ DENC = -2931.44452127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69666274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00365816
eigenvalues EBANDS = -636.84165665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.17023894 eV
energy without entropy = 4.16658077 energy(sigma->0) = 4.16901955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9788433E+02 (-0.9753875E+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 = 1139.03127796
-Hartree energ DENC = -2931.44452127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69666274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01189874
eigenvalues EBANDS = -734.73422906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.71409290 eV
energy without entropy = -93.72599164 energy(sigma->0) = -93.71805915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4717801E+01 (-0.4703921E+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 = 1139.03127796
-Hartree energ DENC = -2931.44452127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69666274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159904
eigenvalues EBANDS = -739.45173017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.43189370 eV
energy without entropy = -98.44349275 energy(sigma->0) = -98.43576005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1009361E+00 (-0.1008973E+00)
number of electron 49.9999947 magnetization
augmentation part 2.6647447 magnetization
Broyden mixing:
rms(total) = 0.21858E+01 rms(broyden)= 0.21849E+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 = 1139.03127796
-Hartree energ DENC = -2931.44452127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.69666274
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159877
eigenvalues EBANDS = -739.55266598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.53282980 eV
energy without entropy = -98.54442856 energy(sigma->0) = -98.53669605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8248476E+01 (-0.2880534E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1139234 magnetization
Broyden mixing:
rms(total) = 0.11254E+01 rms(broyden)= 0.11250E+01
rms(prec ) = 0.12616E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1876
1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3030.60349701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18690879
PAW double counting = 3068.81162139 -3007.14313789
entropy T*S EENTRO = 0.01165299
eigenvalues EBANDS = -637.21433073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28435331 eV
energy without entropy = -90.29600630 energy(sigma->0) = -90.28823764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8451058E+00 (-0.1747199E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0273967 magnetization
Broyden mixing:
rms(total) = 0.46558E+00 rms(broyden)= 0.46551E+00
rms(prec ) = 0.57268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1277 1.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3056.31601169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.23352849
PAW double counting = 4626.84481041 -4565.28343203
entropy T*S EENTRO = 0.01161944
eigenvalues EBANDS = -612.59619129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.43924751 eV
energy without entropy = -89.45086696 energy(sigma->0) = -89.44312066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3783115E+00 (-0.5996948E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0492244 magnetization
Broyden mixing:
rms(total) = 0.15736E+00 rms(broyden)= 0.15734E+00
rms(prec ) = 0.22053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
2.1669 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3071.41473714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44923101
PAW double counting = 5307.74141825 -5246.17701421
entropy T*S EENTRO = 0.01161562
eigenvalues EBANDS = -598.33787867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.06093598 eV
energy without entropy = -89.07255160 energy(sigma->0) = -89.06480785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8573257E-01 (-0.1278767E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0507861 magnetization
Broyden mixing:
rms(total) = 0.43518E-01 rms(broyden)= 0.43495E-01
rms(prec ) = 0.89913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4802
2.3463 1.1026 1.1026 1.3693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3087.10309337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41013743
PAW double counting = 5583.32188117 -5521.80761187
entropy T*S EENTRO = 0.01161767
eigenvalues EBANDS = -583.47456358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97520341 eV
energy without entropy = -88.98682108 energy(sigma->0) = -88.97907597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.1074813E-01 (-0.3812350E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0408135 magnetization
Broyden mixing:
rms(total) = 0.30500E-01 rms(broyden)= 0.30488E-01
rms(prec ) = 0.57711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5936
2.3955 2.3955 0.9253 1.1258 1.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3095.60361472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75496900
PAW double counting = 5619.36787456 -5557.86545491
entropy T*S EENTRO = 0.01161869
eigenvalues EBANDS = -575.29627706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96445528 eV
energy without entropy = -88.97607398 energy(sigma->0) = -88.96832818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2367195E-02 (-0.8730636E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0452027 magnetization
Broyden mixing:
rms(total) = 0.12224E-01 rms(broyden)= 0.12220E-01
rms(prec ) = 0.31696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5650
2.7236 2.1623 0.9773 1.2177 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3098.24994566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74349224
PAW double counting = 5555.75994725 -5494.21853875
entropy T*S EENTRO = 0.01161852
eigenvalues EBANDS = -572.67982523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96682248 eV
energy without entropy = -88.97844100 energy(sigma->0) = -88.97069532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2543592E-02 (-0.2435728E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0447408 magnetization
Broyden mixing:
rms(total) = 0.97518E-02 rms(broyden)= 0.97505E-02
rms(prec ) = 0.21660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
2.9317 2.6699 0.9460 1.4012 1.2824 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3100.82028862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82489129
PAW double counting = 5562.02135308 -5500.47610323
entropy T*S EENTRO = 0.01161867
eigenvalues EBANDS = -570.19726641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.96936607 eV
energy without entropy = -88.98098474 energy(sigma->0) = -88.97323896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.5160928E-02 (-0.1434339E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0458231 magnetization
Broyden mixing:
rms(total) = 0.70107E-02 rms(broyden)= 0.70092E-02
rms(prec ) = 0.12544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7229
3.7447 2.3441 2.3441 0.9286 1.1047 1.1047 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3102.25049950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81439071
PAW double counting = 5545.71065163 -5484.15451872
entropy T*S EENTRO = 0.01161842
eigenvalues EBANDS = -568.77259870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97452700 eV
energy without entropy = -88.98614542 energy(sigma->0) = -88.97839981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.2619659E-02 (-0.8143143E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0441598 magnetization
Broyden mixing:
rms(total) = 0.31918E-02 rms(broyden)= 0.31893E-02
rms(prec ) = 0.68567E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
4.8162 2.5586 2.2993 1.1617 1.1617 0.9001 1.0741 1.1645 1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.36135483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84900259
PAW double counting = 5557.57366105 -5496.02172232
entropy T*S EENTRO = 0.01161862
eigenvalues EBANDS = -567.69478092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97714666 eV
energy without entropy = -88.98876528 energy(sigma->0) = -88.98101953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2771964E-02 (-0.4578348E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0438317 magnetization
Broyden mixing:
rms(total) = 0.27539E-02 rms(broyden)= 0.27522E-02
rms(prec ) = 0.45170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8339
5.5502 2.6415 2.2185 1.6274 1.1079 1.1079 0.9355 0.9355 1.1075 1.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.59538473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84240842
PAW double counting = 5557.04646340 -5495.49503099
entropy T*S EENTRO = 0.01161877
eigenvalues EBANDS = -567.45642264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97991862 eV
energy without entropy = -88.99153739 energy(sigma->0) = -88.98379154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1104151E-02 (-0.9073747E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0441841 magnetization
Broyden mixing:
rms(total) = 0.12738E-02 rms(broyden)= 0.12735E-02
rms(prec ) = 0.25353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9639
6.4403 2.9847 2.3234 2.1480 1.1509 1.1509 1.1311 1.1311 1.2107 0.9304
1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.57189910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83589519
PAW double counting = 5556.51136918 -5494.95927540
entropy T*S EENTRO = 0.01161869
eigenvalues EBANDS = -567.47516048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98102277 eV
energy without entropy = -88.99264146 energy(sigma->0) = -88.98489567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1009839E-02 (-0.1374934E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0444745 magnetization
Broyden mixing:
rms(total) = 0.11913E-02 rms(broyden)= 0.11904E-02
rms(prec ) = 0.17292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
6.8560 3.4253 2.5768 1.9384 1.6389 1.1056 1.1056 1.1371 1.1371 0.9741
0.9741 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.54716786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83139477
PAW double counting = 5556.45960229 -5494.90716171
entropy T*S EENTRO = 0.01161864
eigenvalues EBANDS = -567.49674789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98203261 eV
energy without entropy = -88.99365125 energy(sigma->0) = -88.98590549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2483066E-03 (-0.2813013E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0443715 magnetization
Broyden mixing:
rms(total) = 0.72236E-03 rms(broyden)= 0.72201E-03
rms(prec ) = 0.10099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.0824 3.5919 2.5140 2.1890 1.1743 1.1743 1.3387 1.0946 1.0946 0.9141
0.9141 1.1217 1.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.55951019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83230309
PAW double counting = 5556.77366116 -5495.22146520
entropy T*S EENTRO = 0.01161870
eigenvalues EBANDS = -567.48531764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98228092 eV
energy without entropy = -88.99389962 energy(sigma->0) = -88.98615382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.1180558E-03 (-0.2610781E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0443301 magnetization
Broyden mixing:
rms(total) = 0.69199E-03 rms(broyden)= 0.69149E-03
rms(prec ) = 0.92642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.1456 3.9897 2.5388 2.5388 1.7206 1.0958 1.0958 1.2116 1.2116 1.1250
1.1250 0.9078 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.54207077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83123874
PAW double counting = 5556.35784029 -5494.80554623
entropy T*S EENTRO = 0.01161870
eigenvalues EBANDS = -567.50190886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98239897 eV
energy without entropy = -88.99401767 energy(sigma->0) = -88.98627187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7677562E-04 (-0.1280239E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0442779 magnetization
Broyden mixing:
rms(total) = 0.52048E-03 rms(broyden)= 0.52025E-03
rms(prec ) = 0.67103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.5128 4.3593 2.7645 2.6985 1.9080 1.3763 1.1334 1.1334 0.9054 0.9667
0.9667 1.0993 1.0993 1.0141 1.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.53818050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83140448
PAW double counting = 5556.48480808 -5494.93260162
entropy T*S EENTRO = 0.01161868
eigenvalues EBANDS = -567.50595403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98247575 eV
energy without entropy = -88.99409443 energy(sigma->0) = -88.98634864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1997170E-04 (-0.5253271E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0442630 magnetization
Broyden mixing:
rms(total) = 0.25189E-03 rms(broyden)= 0.25173E-03
rms(prec ) = 0.32297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9860
7.7651 4.6807 2.6672 2.6672 1.9173 1.5612 1.0900 1.0900 1.1734 1.1734
1.1189 1.1189 0.9295 0.9113 0.9559 0.9559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.54167243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83172355
PAW double counting = 5556.45845745 -5494.90624047
entropy T*S EENTRO = 0.01161868
eigenvalues EBANDS = -567.50281167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98249572 eV
energy without entropy = -88.99411440 energy(sigma->0) = -88.98636862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7156894E-05 (-0.3772657E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0442630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1139.03127796
-Hartree energ DENC = -3103.53995798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83158848
PAW double counting = 5556.38248702 -5494.83025245
entropy T*S EENTRO = 0.01161869
eigenvalues EBANDS = -567.50441579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.98250288 eV
energy without entropy = -88.99412156 energy(sigma->0) = -88.98637577
--------------------------------------------------------------------------------------------------------
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 -79.5920 2 -79.3489 3 -79.8660 4 -80.4583 5 -93.2435
6 -92.9253 7 -93.5377 8 -92.9830 9 -39.7610 10 -39.8313
11 -39.4769 12 -39.4883 13 -39.9351 14 -39.8748 15 -39.1933
16 -38.9813 17 -39.5535 18 -43.3505
E-fermi : -5.0761 XC(G=0): -2.5863 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.738 20.536 0.065 0.031 -0.013 -0.082 -0.039 0.016
-0.051 0.065 -10.241 0.012 -0.041 12.649 -0.016 0.054
-0.024 0.031 0.012 -10.231 0.058 -0.016 12.636 -0.077
0.010 -0.013 -0.041 0.058 -10.319 0.054 -0.077 12.752
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-0.013 0.016 0.054 -0.077 12.752 -0.073 0.104 -15.681
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.181 0.081 -0.031 0.073 0.033 -0.013
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0.181 0.167 2.288 -0.028 0.078 0.295 -0.017 0.055
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-0.013 -0.006 0.055 -0.079 0.400 0.016 -0.022 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -18.47259 1326.69845 -169.19675 -84.88329 -94.28313 -706.69266
Hartree 736.57088 1719.26106 647.70202 -51.99468 -55.13373 -487.46114
E(xc) -204.30305 -203.42393 -204.48158 -0.03656 -0.33222 -0.67546
Local -1301.56456 -3594.73541 -1071.21690 132.63753 141.64491 1178.23491
n-local 13.42286 14.77974 16.15219 -1.87689 1.20016 1.65150
augment 7.91174 6.36838 7.88091 0.54104 0.23552 0.40756
Kinetic 756.16133 720.34774 763.22947 6.78359 5.71914 12.96263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7403284 -3.1709247 -2.3975823 1.1707360 -0.9493434 -1.5726547
in kB -4.3904920 -5.0803836 -3.8413520 1.8757267 -1.5210165 -2.5196717
external PRESSURE = -4.4374092 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
-----------------------------------------------------------------------------------------------
-.450E+02 0.207E+03 0.715E+02 0.491E+02 -.227E+03 -.814E+02 -.453E+01 0.208E+02 0.102E+02 0.815E-04 -.256E-03 -.194E-03
-.829E+02 -.327E+02 0.151E+03 0.756E+02 0.323E+02 -.162E+03 0.732E+01 0.237E+00 0.113E+02 -.843E-04 -.274E-04 -.192E-03
0.534E+02 0.711E+02 -.179E+03 -.431E+02 -.780E+02 0.193E+03 -.104E+02 0.661E+01 -.138E+02 0.880E-04 -.141E-03 0.175E-03
0.831E+02 -.126E+03 -.246E+02 -.745E+02 0.118E+03 0.203E+02 -.893E+01 0.811E+01 0.449E+01 0.433E-03 0.327E-04 -.240E-03
0.122E+03 0.142E+03 -.130E+02 -.124E+03 -.145E+03 0.132E+02 0.202E+01 0.289E+01 0.699E-01 -.339E-03 -.207E-04 0.219E-03
-.178E+03 0.595E+02 0.445E+02 0.181E+03 -.608E+02 -.444E+02 -.341E+01 0.153E+01 -.166E+00 0.326E-03 0.108E-03 -.213E-03
0.111E+03 -.775E+02 -.148E+03 -.113E+03 0.771E+02 0.151E+03 0.195E+01 0.448E+00 -.284E+01 0.448E-03 0.486E-03 -.799E-03
-.586E+02 -.146E+03 0.597E+02 0.681E+02 0.152E+03 -.645E+02 -.935E+01 -.570E+01 0.464E+01 -.461E-03 0.475E-04 0.272E-03
0.104E+02 0.416E+02 -.306E+02 -.105E+02 -.442E+02 0.327E+02 0.826E-02 0.245E+01 -.211E+01 -.424E-04 -.846E-04 0.184E-04
0.462E+02 0.157E+02 0.260E+02 -.486E+02 -.156E+02 -.278E+02 0.251E+01 -.654E-01 0.189E+01 -.846E-04 -.261E-04 -.271E-04
-.332E+02 0.225E+02 0.393E+02 0.347E+02 -.238E+02 -.420E+02 -.140E+01 0.143E+01 0.253E+01 0.101E-03 -.877E-04 -.104E-03
-.471E+02 0.542E+01 -.276E+02 0.492E+02 -.515E+01 0.300E+02 -.211E+01 -.182E+00 -.232E+01 0.101E-03 -.951E-05 0.234E-04
0.503E+02 -.105E+02 -.143E+02 -.530E+02 0.108E+02 0.142E+02 0.305E+01 -.282E+00 -.717E-01 -.749E-04 0.548E-06 0.143E-04
-.552E+01 -.199E+02 -.488E+02 0.663E+01 0.208E+02 0.510E+02 -.115E+01 -.994E+00 -.270E+01 0.349E-04 0.558E-04 0.675E-04
0.120E+02 -.447E+02 0.239E+02 -.129E+02 0.466E+02 -.246E+02 0.799E+00 -.202E+01 0.802E+00 0.156E-04 0.677E-05 0.403E-04
-.134E+02 -.260E+02 0.451E+02 0.145E+02 0.269E+02 -.487E+02 -.502E+00 -.991E+00 0.299E+01 0.479E-04 0.867E-04 -.576E-04
-.395E+02 -.302E+02 -.218E+02 0.416E+02 0.314E+02 0.240E+02 -.200E+01 -.115E+01 -.218E+01 -.262E-04 0.639E-04 -.198E-05
0.390E+02 -.797E+02 0.320E+02 -.406E+02 0.840E+02 -.339E+02 0.135E+01 -.437E+01 0.243E+01 0.151E-03 -.713E-03 0.477E-03
-----------------------------------------------------------------------------------------------
0.247E+02 -.288E+02 -.151E+02 0.355E-13 -.853E-13 0.711E-13 -.248E+02 0.287E+02 0.151E+02 0.715E-03 -.478E-03 -.523E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70365 2.23928 4.81378 -0.463144 -0.148500 0.256773
5.26208 4.76234 4.10021 0.044216 -0.223330 0.080784
3.33675 3.65180 6.66402 -0.127807 -0.288442 -0.088939
3.49455 6.04521 5.57842 -0.297343 -0.163434 0.205834
3.31997 2.29357 5.70019 0.190944 0.319834 0.266555
5.90457 3.28939 4.41800 0.015451 0.178982 -0.081084
2.86856 5.19490 6.88561 -0.221608 0.114483 0.269984
5.03061 6.39981 4.30692 0.116038 0.314080 -0.198338
3.30478 1.15912 6.65179 -0.041489 -0.158615 -0.077891
2.12490 2.32835 4.80367 0.097416 -0.015308 0.039320
6.54882 2.65713 3.24518 0.044593 0.177707 -0.223141
6.89561 3.38544 5.52421 -0.023211 0.080890 0.113126
1.36509 5.34197 6.90252 0.360692 -0.005667 -0.130695
3.43884 5.68938 8.19258 -0.043345 -0.100221 -0.420204
3.93034 7.60393 4.21592 -0.051852 -0.105493 0.081466
5.30706 6.82523 2.93312 0.583582 -0.039812 -0.620036
5.96635 6.92471 5.32722 0.100276 0.065258 0.000117
3.29834 6.93362 5.04721 -0.283409 -0.002412 0.526371
-----------------------------------------------------------------------------------
total drift: -0.009257 -0.003193 0.002082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.9825028784 eV
energy without entropy= -88.9941215648 energy(sigma->0) = -88.98637577
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.968 0.006 4.213
2 1.233 2.974 0.004 4.212
3 1.235 2.973 0.005 4.213
4 1.246 2.953 0.007 4.206
5 0.673 0.948 0.295 1.916
6 0.671 0.960 0.310 1.942
7 0.672 0.942 0.288 1.902
8 0.661 0.910 0.245 1.816
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.149 0.001 0.000 0.150
14 0.149 0.001 0.000 0.149
15 0.150 0.001 0.000 0.151
16 0.156 0.001 0.000 0.157
17 0.152 0.001 0.000 0.153
18 0.126 0.006 0.000 0.131
--------------------------------------------------
tot 9.12 15.64 1.16 25.92
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.027
User time (sec): 158.207
System time (sec): 0.820
Elapsed time (sec): 159.184
Maximum memory used (kb): 894632.
Average memory used (kb): N/A
Minor page faults: 144041
Major page faults: 0
Voluntary context switches: 2164