./iterations/neb0_image02_iter173_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 04:33:26
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.253 0.490- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.691- 5 1.64 7 1.65
4 0.268 0.616 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.550 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.648 0.266 0.319- 6 1.49
12 0.685 0.373 0.539- 6 1.49
13 0.105 0.491 0.741- 7 1.48
14 0.318 0.557 0.849- 7 1.49
15 0.423 0.714 0.320- 8 1.49
16 0.658 0.682 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.679 0.600- 4 0.96
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)
0.464031450 0.252927110 0.490229300
0.529096530 0.485501180 0.370077940
0.319070440 0.361819180 0.690959880
0.267559340 0.616049290 0.601713390
0.328449390 0.239601480 0.581746770
0.586467040 0.343626800 0.430059770
0.251498320 0.508001000 0.725856490
0.550132880 0.648666990 0.362406380
0.337276370 0.110982730 0.656410350
0.209802200 0.241852220 0.491159360
0.647547820 0.266322550 0.318883130
0.684535160 0.372509300 0.538775770
0.105048300 0.491374040 0.741491290
0.318485740 0.557322630 0.849291550
0.422715620 0.713631400 0.320172250
0.658238900 0.681520770 0.265088550
0.589708860 0.701536690 0.496924040
0.340421740 0.679272560 0.599811950
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)
0.46403145 0.25292711 0.49022930
0.52909653 0.48550118 0.37007794
0.31907044 0.36181918 0.69095988
0.26755934 0.61604929 0.60171339
0.32844939 0.23960148 0.58174677
0.58646704 0.34362680 0.43005977
0.25149832 0.50800100 0.72585649
0.55013288 0.64866699 0.36240638
0.33727637 0.11098273 0.65641035
0.20980220 0.24185222 0.49115936
0.64754782 0.26632255 0.31888313
0.68453516 0.37250930 0.53877577
0.10504830 0.49137404 0.74149129
0.31848574 0.55732263 0.84929155
0.42271562 0.71363140 0.32017225
0.65823890 0.68152077 0.26508855
0.58970886 0.70153669 0.49692404
0.34042174 0.67927256 0.59981195
position of ions in cartesian coordinates (Angst):
4.64031450 2.52927110 4.90229300
5.29096530 4.85501180 3.70077940
3.19070440 3.61819180 6.90959880
2.67559340 6.16049290 6.01713390
3.28449390 2.39601480 5.81746770
5.86467040 3.43626800 4.30059770
2.51498320 5.08001000 7.25856490
5.50132880 6.48666990 3.62406380
3.37276370 1.10982730 6.56410350
2.09802200 2.41852220 4.91159360
6.47547820 2.66322550 3.18883130
6.84535160 3.72509300 5.38775770
1.05048300 4.91374040 7.41491290
3.18485740 5.57322630 8.49291550
4.22715620 7.13631400 3.20172250
6.58238900 6.81520770 2.65088550
5.89708860 7.01536690 4.96924040
3.40421740 6.79272560 5.99811950
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
Maximum index for augmentation-charges 4070 (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) : 0.3636915E+03 (-0.1432898E+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 = 859.89692026
-Hartree energ DENC = -2654.49110763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82765486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01055547
eigenvalues EBANDS = -274.27731776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.69152319 eV
energy without entropy = 363.68096772 energy(sigma->0) = 363.68800470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3617989E+03 (-0.3498884E+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 = 859.89692026
-Hartree energ DENC = -2654.49110763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82765486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00628522
eigenvalues EBANDS = -636.07193474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.89263596 eV
energy without entropy = 1.88635074 energy(sigma->0) = 1.89054088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9756634E+02 (-0.9723748E+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 = 859.89692026
-Hartree energ DENC = -2654.49110763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82765486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02052035
eigenvalues EBANDS = -733.65250876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67370294 eV
energy without entropy = -95.69422328 energy(sigma->0) = -95.68054305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4553313E+01 (-0.4542614E+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 = 859.89692026
-Hartree energ DENC = -2654.49110763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82765486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02609363
eigenvalues EBANDS = -738.21139485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22701574 eV
energy without entropy = -100.25310937 energy(sigma->0) = -100.23571362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8974472E-01 (-0.8971277E-01)
number of electron 50.0000137 magnetization
augmentation part 2.6736927 magnetization
Broyden mixing:
rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01
rms(prec ) = 0.27323E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2654.49110763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82765486
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02567574
eigenvalues EBANDS = -738.30072168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31676047 eV
energy without entropy = -100.34243620 energy(sigma->0) = -100.32531905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8644320E+01 (-0.3106585E+01)
number of electron 50.0000123 magnetization
augmentation part 2.1105092 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1648
1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2757.66390366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60122278
PAW double counting = 3101.53670749 -3039.95339168
entropy T*S EENTRO = 0.02258460
eigenvalues EBANDS = -631.74773166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67244068 eV
energy without entropy = -91.69502528 energy(sigma->0) = -91.67996888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8116827E+00 (-0.1845431E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0220431 magnetization
Broyden mixing:
rms(total) = 0.48452E+00 rms(broyden)= 0.48445E+00
rms(prec ) = 0.59099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
1.1474 1.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2783.83804614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68942478
PAW double counting = 4725.28637501 -4663.81218119
entropy T*S EENTRO = 0.02127428
eigenvalues EBANDS = -606.73967621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86075801 eV
energy without entropy = -90.88203229 energy(sigma->0) = -90.86784944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3804102E+00 (-0.5548733E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0460927 magnetization
Broyden mixing:
rms(total) = 0.16983E+00 rms(broyden)= 0.16981E+00
rms(prec ) = 0.23100E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2016 1.0989 1.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2798.55078260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91082934
PAW double counting = 5426.68749074 -5365.21241723
entropy T*S EENTRO = 0.02048946
eigenvalues EBANDS = -592.86802897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48034781 eV
energy without entropy = -90.50083727 energy(sigma->0) = -90.48717763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8721828E-01 (-0.1372286E-01)
number of electron 50.0000120 magnetization
augmentation part 2.0492211 magnetization
Broyden mixing:
rms(total) = 0.43000E-01 rms(broyden)= 0.42977E-01
rms(prec ) = 0.85416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.3983 1.1042 1.1042 1.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2814.69217196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95529412
PAW double counting = 5739.01170400 -5677.59373450
entropy T*S EENTRO = 0.02014970
eigenvalues EBANDS = -577.62644234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39312953 eV
energy without entropy = -90.41327923 energy(sigma->0) = -90.39984609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5538464E-02 (-0.5015120E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0382237 magnetization
Broyden mixing:
rms(total) = 0.33082E-01 rms(broyden)= 0.33067E-01
rms(prec ) = 0.54869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.2602 2.2602 0.9196 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2823.66973425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33599084
PAW double counting = 5777.06299052 -5715.66000620
entropy T*S EENTRO = 0.01980334
eigenvalues EBANDS = -569.00870678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38759106 eV
energy without entropy = -90.40739440 energy(sigma->0) = -90.39419217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3537322E-02 (-0.7719677E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0410573 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12925E-01
rms(prec ) = 0.31961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5463
2.6665 1.9619 1.0455 1.1505 1.2266 1.2266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2824.18798511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26200983
PAW double counting = 5721.07798468 -5659.64058259
entropy T*S EENTRO = 0.01979239
eigenvalues EBANDS = -568.45441904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39112838 eV
energy without entropy = -90.41092077 energy(sigma->0) = -90.39772584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3218136E-02 (-0.7588853E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0453659 magnetization
Broyden mixing:
rms(total) = 0.14016E-01 rms(broyden)= 0.14005E-01
rms(prec ) = 0.24324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.6270 2.6270 0.9670 1.1363 1.1363 1.0472 1.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2826.66855815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33639181
PAW double counting = 5721.25049298 -5659.80020398
entropy T*S EENTRO = 0.01958137
eigenvalues EBANDS = -566.06412199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39434652 eV
energy without entropy = -90.41392789 energy(sigma->0) = -90.40087364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2407971E-02 (-0.2035927E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0434328 magnetization
Broyden mixing:
rms(total) = 0.82335E-02 rms(broyden)= 0.82313E-02
rms(prec ) = 0.15449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6368
3.2968 2.5190 2.0497 0.9325 1.0877 1.0877 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2827.59684894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32844233
PAW double counting = 5703.97094164 -5642.51897658
entropy T*S EENTRO = 0.01955610
eigenvalues EBANDS = -565.13194049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39675449 eV
energy without entropy = -90.41631059 energy(sigma->0) = -90.40327319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3185699E-02 (-0.1472356E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0419706 magnetization
Broyden mixing:
rms(total) = 0.70505E-02 rms(broyden)= 0.70477E-02
rms(prec ) = 0.10443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
4.2646 2.4249 2.4249 1.1461 1.1461 1.0630 0.8868 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.14617058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37041774
PAW double counting = 5715.16764077 -5653.71618384
entropy T*S EENTRO = 0.01944090
eigenvalues EBANDS = -563.62715665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39994019 eV
energy without entropy = -90.41938109 energy(sigma->0) = -90.40642049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1906568E-02 (-0.3351486E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0410524 magnetization
Broyden mixing:
rms(total) = 0.55447E-02 rms(broyden)= 0.55439E-02
rms(prec ) = 0.78888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.1115 2.6795 2.3677 1.4413 1.0533 1.0533 1.0752 1.0752 0.9429 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.65966656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38359536
PAW double counting = 5718.51717887 -5657.06795688
entropy T*S EENTRO = 0.01939540
eigenvalues EBANDS = -563.12646442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40184676 eV
energy without entropy = -90.42124216 energy(sigma->0) = -90.40831189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1502336E-02 (-0.1096521E-03)
number of electron 50.0000120 magnetization
augmentation part 2.0434563 magnetization
Broyden mixing:
rms(total) = 0.39833E-02 rms(broyden)= 0.39774E-02
rms(prec ) = 0.54751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8321
5.8560 2.8067 2.5805 1.7610 1.0137 1.0137 1.1315 1.1315 1.0407 0.9557
0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.52822178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36406465
PAW double counting = 5711.01808553 -5649.56358776
entropy T*S EENTRO = 0.01940713
eigenvalues EBANDS = -563.24516832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40334909 eV
energy without entropy = -90.42275622 energy(sigma->0) = -90.40981813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.7276186E-03 (-0.1532556E-04)
number of electron 50.0000120 magnetization
augmentation part 2.0432353 magnetization
Broyden mixing:
rms(total) = 0.28389E-02 rms(broyden)= 0.28387E-02
rms(prec ) = 0.35611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8387
6.2458 2.9611 2.3400 2.2051 1.0338 1.0338 1.1653 1.1653 0.9978 0.9978
0.9968 0.9215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.61620347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36550345
PAW double counting = 5713.61317616 -5652.15997082
entropy T*S EENTRO = 0.01941514
eigenvalues EBANDS = -563.15806863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40407671 eV
energy without entropy = -90.42349185 energy(sigma->0) = -90.41054842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3309332E-03 (-0.9622485E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0430279 magnetization
Broyden mixing:
rms(total) = 0.10686E-02 rms(broyden)= 0.10674E-02
rms(prec ) = 0.14507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.9970 3.4932 2.4168 2.4168 1.5939 1.0503 1.0503 1.1771 1.1771 1.0277
1.0277 0.8922 0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.56336077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36167187
PAW double counting = 5714.42501355 -5652.97137666
entropy T*S EENTRO = 0.01939378
eigenvalues EBANDS = -563.20782086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40440764 eV
energy without entropy = -90.42380142 energy(sigma->0) = -90.41087224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1640681E-03 (-0.4448845E-05)
number of electron 50.0000120 magnetization
augmentation part 2.0425173 magnetization
Broyden mixing:
rms(total) = 0.73744E-03 rms(broyden)= 0.73636E-03
rms(prec ) = 0.95005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.3011 3.9937 2.6343 2.1959 1.6042 1.0564 1.0564 1.1649 1.1649 1.1153
1.1153 0.9739 0.8631 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.61387736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36500652
PAW double counting = 5716.90721301 -5655.45445784
entropy T*S EENTRO = 0.01938064
eigenvalues EBANDS = -563.15990814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40457171 eV
energy without entropy = -90.42395235 energy(sigma->0) = -90.41103193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3025150E-04 (-0.4043531E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0425551 magnetization
Broyden mixing:
rms(total) = 0.58180E-03 rms(broyden)= 0.58173E-03
rms(prec ) = 0.73566E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9526
7.5412 4.0685 2.4668 2.2082 2.2082 1.0639 1.0639 1.2109 1.2109 1.2669
1.1829 1.1829 0.9204 0.8467 0.8467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.60173143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36431668
PAW double counting = 5716.32101384 -5654.86815074
entropy T*S EENTRO = 0.01939426
eigenvalues EBANDS = -563.17151603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40460196 eV
energy without entropy = -90.42399622 energy(sigma->0) = -90.41106672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5113325E-04 (-0.9806776E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0426179 magnetization
Broyden mixing:
rms(total) = 0.33075E-03 rms(broyden)= 0.33059E-03
rms(prec ) = 0.42481E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.6889 4.4633 2.7935 2.7935 2.1461 1.5692 1.0579 1.0579 1.0445 1.0445
1.0915 1.0915 0.9075 0.9075 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.58563195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36385948
PAW double counting = 5715.06518887 -5653.61224508
entropy T*S EENTRO = 0.01940428
eigenvalues EBANDS = -563.18730015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40465310 eV
energy without entropy = -90.42405738 energy(sigma->0) = -90.41112119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6577393E-05 (-0.4126944E-06)
number of electron 50.0000120 magnetization
augmentation part 2.0426179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.89692026
-Hartree energ DENC = -2829.57991895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36356605
PAW double counting = 5714.97528821 -5653.52222192
entropy T*S EENTRO = 0.01939528
eigenvalues EBANDS = -563.19283980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40465967 eV
energy without entropy = -90.42405495 energy(sigma->0) = -90.41112477
--------------------------------------------------------------------------------------------------------
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 -79.6871 2 -79.6887 3 -79.6391 4 -79.6415 5 -93.1108
6 -93.1175 7 -92.9746 8 -92.8290 9 -39.6513 10 -39.6179
11 -39.6373 12 -39.6470 13 -39.5648 14 -39.6526 15 -39.7941
16 -39.7522 17 -39.8174 18 -44.0505
E-fermi : -5.7926 XC(G=0): -2.6667 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2113 2.00000
2 -24.0093 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.038 -0.015 0.006 0.047 0.019 -0.007
-16.763 20.569 0.048 0.019 -0.007 -0.061 -0.024 0.009
-0.038 0.048 -10.249 0.023 -0.044 12.661 -0.031 0.059
-0.015 0.019 0.023 -10.259 0.068 -0.031 12.673 -0.090
0.006 -0.007 -0.044 0.068 -10.333 0.059 -0.090 12.773
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-0.007 0.009 0.059 -0.090 12.773 -0.079 0.121 -15.709
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.131 0.051 -0.020 0.052 0.021 -0.008
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0.131 0.122 2.278 -0.045 0.088 0.284 -0.031 0.060
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-0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 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 -30.23699 928.56623 -38.43440 -10.98286 -143.21918 -596.48743
Hartree 723.03838 1355.62845 750.92752 -41.20621 -84.59924 -429.97046
E(xc) -204.20497 -203.45726 -204.36672 0.17582 -0.14430 -0.29441
Local -1273.12290 -2835.88989 -1306.13191 64.77129 221.54262 1014.19324
n-local 16.71035 16.62675 15.93815 0.21103 -0.31153 -0.24106
augment 7.28127 6.35402 8.14274 -0.77623 0.31931 0.43169
Kinetic 750.03154 721.45125 763.26617 -11.99645 6.54023 12.14500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9702725 -3.1874011 -3.1254020 0.1963894 0.1279006 -0.2234181
in kB -4.7589033 -5.1067818 -5.0074482 0.3146506 0.2049194 -0.3579554
external PRESSURE = -4.9577111 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.169E+03 0.506E+02 0.452E+02 -.184E+03 -.567E+02 -.240E+01 0.154E+02 0.615E+01 0.126E-04 -.130E-03 0.509E-03
-.164E+02 -.400E+02 0.128E+03 0.976E+00 0.352E+02 -.138E+03 0.154E+02 0.473E+01 0.104E+02 0.953E-03 0.410E-03 0.236E-03
0.169E+02 0.645E+02 -.158E+03 -.565E+01 -.687E+02 0.173E+03 -.112E+02 0.418E+01 -.149E+02 0.893E-04 -.621E-03 0.304E-03
0.105E+03 -.142E+03 0.512E+02 -.134E+03 0.137E+03 -.747E+02 0.285E+02 0.512E+01 0.234E+02 -.738E-03 0.615E-03 -.145E-03
0.100E+03 0.142E+03 -.294E+01 -.103E+03 -.145E+03 0.262E+01 0.269E+01 0.230E+01 0.279E+00 -.939E-03 -.188E-03 0.102E-02
-.159E+03 0.599E+02 0.315E+02 0.163E+03 -.607E+02 -.315E+02 -.385E+01 0.828E+00 -.201E-01 0.123E-02 -.182E-03 0.653E-04
0.858E+02 -.467E+02 -.141E+03 -.877E+02 0.485E+02 0.144E+03 0.190E+01 -.179E+01 -.251E+01 -.357E-04 0.315E-03 -.443E-03
-.437E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.478E+02 -.681E+00 -.322E+01 0.172E+00 0.104E-03 0.954E-03 0.515E-05
0.566E+01 0.445E+02 -.234E+02 -.546E+01 -.472E+02 0.250E+02 -.186E+00 0.273E+01 -.159E+01 -.831E-04 -.890E-04 0.842E-04
0.440E+02 0.162E+02 0.268E+02 -.465E+02 -.161E+02 -.286E+02 0.249E+01 -.423E-01 0.192E+01 -.868E-04 -.544E-04 0.978E-04
-.304E+02 0.275E+02 0.355E+02 0.317E+02 -.292E+02 -.379E+02 -.131E+01 0.167E+01 0.240E+01 0.889E-04 -.867E-04 -.405E-04
-.441E+02 -.210E+00 -.274E+02 0.461E+02 0.802E+00 0.296E+02 -.206E+01 -.591E+00 -.229E+01 0.914E-04 -.183E-04 0.605E-04
0.490E+02 -.301E+00 -.182E+02 -.522E+02 -.881E-01 0.186E+02 0.318E+01 0.334E+00 -.328E+00 -.603E-04 0.948E-05 0.776E-05
-.956E+01 -.188E+02 -.453E+02 0.110E+02 0.198E+02 0.479E+02 -.141E+01 -.103E+01 -.263E+01 0.120E-05 0.601E-04 0.513E-04
0.241E+02 -.289E+02 0.222E+02 -.268E+02 0.302E+02 -.231E+02 0.268E+01 -.136E+01 0.896E+00 0.184E-04 0.964E-04 0.150E-04
-.302E+02 -.199E+02 0.283E+02 0.325E+02 0.206E+02 -.304E+02 -.226E+01 -.688E+00 0.203E+01 0.184E-06 0.870E-04 -.204E-04
-.216E+02 -.285E+02 -.248E+02 0.225E+02 0.296E+02 0.275E+02 -.853E+00 -.108E+01 -.270E+01 -.172E-04 0.839E-04 0.296E-04
-.574E+02 -.780E+02 -.960E+00 0.639E+02 0.837E+02 0.641E+00 -.628E+01 -.567E+01 0.374E+00 -.481E-03 -.283E-03 0.348E-04
-----------------------------------------------------------------------------------------------
-.243E+02 -.219E+02 -.211E+02 0.426E-13 -.568E-13 0.802E-13 0.244E+02 0.218E+02 0.211E+02 0.149E-03 0.978E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64031 2.52927 4.90229 -0.010362 -0.003080 0.000252
5.29097 4.85501 3.70078 0.006265 -0.039897 -0.000653
3.19070 3.61819 6.90960 0.005883 0.023555 -0.002945
2.67559 6.16049 6.01713 -0.182295 -0.101757 -0.009131
3.28449 2.39601 5.81747 0.008567 -0.030528 -0.037879
5.86467 3.43627 4.30060 -0.043929 0.017092 -0.020869
2.51498 5.08001 7.25856 -0.013251 0.035109 -0.056835
5.50133 6.48667 3.62406 0.046987 0.024321 0.002693
3.37276 1.10983 6.56410 0.006023 0.057986 -0.013449
2.09802 2.41852 4.91159 0.031218 0.011445 0.035589
6.47548 2.66323 3.18883 0.008599 -0.001752 0.008504
6.84535 3.72509 5.38776 -0.008868 0.002171 -0.009028
1.05048 4.91374 7.41491 -0.048968 -0.054204 0.043412
3.18486 5.57323 8.49292 0.005970 0.007203 0.001861
4.22716 7.13631 3.20172 0.007772 -0.062126 0.004319
6.58239 6.81521 2.65089 -0.001610 0.019907 -0.013813
5.89709 7.01537 4.96924 -0.039265 0.001508 0.014121
3.40422 6.79273 5.99812 0.221266 0.093047 0.053851
-----------------------------------------------------------------------------------
total drift: 0.019902 -0.012603 0.008243
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4046596738 eV
energy without entropy= -90.4240549523 energy(sigma->0) = -90.41112477
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.243 2.951 0.010 4.205
5 0.670 0.955 0.307 1.932
6 0.670 0.957 0.308 1.935
7 0.674 0.961 0.299 1.935
8 0.686 0.979 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 161.137
User time (sec): 159.745
System time (sec): 1.392
Elapsed time (sec): 161.431
Maximum memory used (kb): 889920.
Average memory used (kb): N/A
Minor page faults: 144120
Major page faults: 0
Voluntary context switches: 5021