iterations/neb0_image01_iter270_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 09:06:16
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.553 0.479 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.686- 5 1.65 7 1.65
4 0.274 0.630 0.619- 18 0.97 7 1.66
5 0.327 0.248 0.573- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.118 0.644- 5 1.49
10 0.208 0.257 0.484- 5 1.49
11 0.661 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.493 0.745- 7 1.49
14 0.320 0.549 0.860- 7 1.49
15 0.409 0.683 0.303- 8 1.49
16 0.652 0.705 0.281- 8 1.49
17 0.551 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 4 0.97
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)
0.461928530 0.260160790 0.480270750
0.553150010 0.478701000 0.349760950
0.321878940 0.368090170 0.686015780
0.273654050 0.630197450 0.618893960
0.327120590 0.248299600 0.573122420
0.594623070 0.339420690 0.426354800
0.253768900 0.510875560 0.731887090
0.540925380 0.642626240 0.358563200
0.333274000 0.117887230 0.644248740
0.207583080 0.257022650 0.484298520
0.661488640 0.251785770 0.326873520
0.682753280 0.372345050 0.542383350
0.106628320 0.493459900 0.745008200
0.320004990 0.548931530 0.860148180
0.408871620 0.682986870 0.303391330
0.651941950 0.705202360 0.281244670
0.551360080 0.688373030 0.501288470
0.359130480 0.676151760 0.617303970
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)
0.46192853 0.26016079 0.48027075
0.55315001 0.47870100 0.34976095
0.32187894 0.36809017 0.68601578
0.27365405 0.63019745 0.61889396
0.32712059 0.24829960 0.57312242
0.59462307 0.33942069 0.42635480
0.25376890 0.51087556 0.73188709
0.54092538 0.64262624 0.35856320
0.33327400 0.11788723 0.64424874
0.20758308 0.25702265 0.48429852
0.66148864 0.25178577 0.32687352
0.68275328 0.37234505 0.54238335
0.10662832 0.49345990 0.74500820
0.32000499 0.54893153 0.86014818
0.40887162 0.68298687 0.30339133
0.65194195 0.70520236 0.28124467
0.55136008 0.68837303 0.50128847
0.35913048 0.67615176 0.61730397
position of ions in cartesian coordinates (Angst):
4.61928530 2.60160790 4.80270750
5.53150010 4.78701000 3.49760950
3.21878940 3.68090170 6.86015780
2.73654050 6.30197450 6.18893960
3.27120590 2.48299600 5.73122420
5.94623070 3.39420690 4.26354800
2.53768900 5.10875560 7.31887090
5.40925380 6.42626240 3.58563200
3.33274000 1.17887230 6.44248740
2.07583080 2.57022650 4.84298520
6.61488640 2.51785770 3.26873520
6.82753280 3.72345050 5.42383350
1.06628320 4.93459900 7.45008200
3.20004990 5.48931530 8.60148180
4.08871620 6.82986870 3.03391330
6.51941950 7.05202360 2.81244670
5.51360080 6.88373030 5.01288470
3.59130480 6.76151760 6.17303970
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1346
Maximum index for augmentation-charges 4062 (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) : 0.3624734E+03 (-0.1432799E+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 = 837.40359497
-Hartree energ DENC = -2632.44196512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82406223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00997495
eigenvalues EBANDS = -275.04712582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.47335920 eV
energy without entropy = 362.46338425 energy(sigma->0) = 362.47003422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 823
total energy-change (2. order) :-0.3584642E+03 (-0.3443271E+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 = 837.40359497
-Hartree energ DENC = -2632.44196512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82406223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162119
eigenvalues EBANDS = -633.50299270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.00913857 eV
energy without entropy = 4.00751738 energy(sigma->0) = 4.00859817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9950073E+02 (-0.9914705E+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 = 837.40359497
-Hartree energ DENC = -2632.44196512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82406223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02251212
eigenvalues EBANDS = -733.02461765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49159546 eV
energy without entropy = -95.51410758 energy(sigma->0) = -95.49909950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4716601E+01 (-0.4703798E+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 = 837.40359497
-Hartree energ DENC = -2632.44196512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82406223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03129359
eigenvalues EBANDS = -737.75000012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20819646 eV
energy without entropy = -100.23949005 energy(sigma->0) = -100.21862766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9179299E-01 (-0.9174813E-01)
number of electron 50.0000175 magnetization
augmentation part 2.6697830 magnetization
Broyden mixing:
rms(total) = 0.22169E+01 rms(broyden)= 0.22159E+01
rms(prec ) = 0.27273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2632.44196512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82406223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03085377
eigenvalues EBANDS = -737.84135329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29998945 eV
energy without entropy = -100.33084322 energy(sigma->0) = -100.31027404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8606686E+01 (-0.3092922E+01)
number of electron 50.0000149 magnetization
augmentation part 2.1060817 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11658E+01
rms(prec ) = 0.12985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2735.35211865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58577081
PAW double counting = 3098.64229058 -3037.04907306
entropy T*S EENTRO = 0.02042604
eigenvalues EBANDS = -631.57934533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69330345 eV
energy without entropy = -91.71372949 energy(sigma->0) = -91.70011213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8009106E+00 (-0.1839809E+00)
number of electron 50.0000146 magnetization
augmentation part 2.0191022 magnetization
Broyden mixing:
rms(total) = 0.48357E+00 rms(broyden)= 0.48350E+00
rms(prec ) = 0.58929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
1.1437 1.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2761.31991896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66089253
PAW double counting = 4711.77922485 -4650.29117272
entropy T*S EENTRO = 0.01928384
eigenvalues EBANDS = -606.77944861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89239290 eV
energy without entropy = -90.91167674 energy(sigma->0) = -90.89882085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3772729E+00 (-0.5517600E-01)
number of electron 50.0000148 magnetization
augmentation part 2.0428229 magnetization
Broyden mixing:
rms(total) = 0.16870E+00 rms(broyden)= 0.16869E+00
rms(prec ) = 0.22871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2077 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2776.10127329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88952102
PAW double counting = 5416.04494153 -5354.55553199
entropy T*S EENTRO = 0.01880204
eigenvalues EBANDS = -592.85032543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51511996 eV
energy without entropy = -90.53392200 energy(sigma->0) = -90.52138731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8491315E-01 (-0.1358331E-01)
number of electron 50.0000148 magnetization
augmentation part 2.0457700 magnetization
Broyden mixing:
rms(total) = 0.42616E-01 rms(broyden)= 0.42594E-01
rms(prec ) = 0.84211E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.3789 1.1061 1.1061 1.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2792.13247281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92926211
PAW double counting = 5726.99074072 -5665.55719484
entropy T*S EENTRO = 0.01841344
eigenvalues EBANDS = -577.71770159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43020681 eV
energy without entropy = -90.44862025 energy(sigma->0) = -90.43634462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4968367E-02 (-0.4544502E-02)
number of electron 50.0000147 magnetization
augmentation part 2.0348003 magnetization
Broyden mixing:
rms(total) = 0.31638E-01 rms(broyden)= 0.31625E-01
rms(prec ) = 0.53576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.2822 2.2822 0.9089 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2800.80148671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29664082
PAW double counting = 5762.66324763 -5701.24296239
entropy T*S EENTRO = 0.01820357
eigenvalues EBANDS = -569.39762753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42523844 eV
energy without entropy = -90.44344201 energy(sigma->0) = -90.43130630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3769418E-02 (-0.6469294E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0369548 magnetization
Broyden mixing:
rms(total) = 0.14064E-01 rms(broyden)= 0.14063E-01
rms(prec ) = 0.32404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.6786 1.9435 1.0467 1.1449 1.2342 1.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2801.72254695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24698145
PAW double counting = 5710.98448712 -5649.53197063
entropy T*S EENTRO = 0.01792094
eigenvalues EBANDS = -568.46262594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42900786 eV
energy without entropy = -90.44692880 energy(sigma->0) = -90.43498151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3611251E-02 (-0.7421852E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0418540 magnetization
Broyden mixing:
rms(total) = 0.13382E-01 rms(broyden)= 0.13370E-01
rms(prec ) = 0.23414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.6096 2.6096 0.9545 1.1228 1.1228 1.0899 1.0899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2804.05427794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31349888
PAW double counting = 5707.90305669 -5646.43650758
entropy T*S EENTRO = 0.01757247
eigenvalues EBANDS = -566.21470780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43261911 eV
energy without entropy = -90.45019158 energy(sigma->0) = -90.43847660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2594113E-02 (-0.1748836E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0401458 magnetization
Broyden mixing:
rms(total) = 0.75481E-02 rms(broyden)= 0.75467E-02
rms(prec ) = 0.14575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.3070 2.5971 2.0099 0.9259 1.0853 1.0853 1.0846 1.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2804.96972553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30359969
PAW double counting = 5689.95307648 -5628.48521619
entropy T*S EENTRO = 0.01762122
eigenvalues EBANDS = -565.29331506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43521322 eV
energy without entropy = -90.45283444 energy(sigma->0) = -90.44108696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3039147E-02 (-0.1289036E-03)
number of electron 50.0000147 magnetization
augmentation part 2.0389504 magnetization
Broyden mixing:
rms(total) = 0.59810E-02 rms(broyden)= 0.59782E-02
rms(prec ) = 0.93220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
4.4083 2.4329 2.3933 1.1348 1.1348 1.0486 0.8986 0.9804 0.9804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.35429738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33624291
PAW double counting = 5698.88079629 -5637.41326801
entropy T*S EENTRO = 0.01752733
eigenvalues EBANDS = -563.94399968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43825237 eV
energy without entropy = -90.45577970 energy(sigma->0) = -90.44409481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1971433E-02 (-0.3726610E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0378534 magnetization
Broyden mixing:
rms(total) = 0.46722E-02 rms(broyden)= 0.46711E-02
rms(prec ) = 0.68658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7798
5.1786 2.6481 2.3680 1.4722 1.0690 1.0690 1.0729 1.0729 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.90213235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35260353
PAW double counting = 5704.70374536 -5643.23952576
entropy T*S EENTRO = 0.01743652
eigenvalues EBANDS = -563.41109726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44022381 eV
energy without entropy = -90.45766032 energy(sigma->0) = -90.44603598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1509717E-02 (-0.8601891E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0399203 magnetization
Broyden mixing:
rms(total) = 0.36111E-02 rms(broyden)= 0.36066E-02
rms(prec ) = 0.49814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
6.0878 3.0134 2.5730 1.8534 1.0186 1.0186 1.1345 1.1345 1.0780 0.9296
0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.80728428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33597116
PAW double counting = 5698.91017746 -5637.44122490
entropy T*S EENTRO = 0.01738598
eigenvalues EBANDS = -563.49550510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44173352 eV
energy without entropy = -90.45911950 energy(sigma->0) = -90.44752885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7056382E-03 (-0.1274359E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0398928 magnetization
Broyden mixing:
rms(total) = 0.26608E-02 rms(broyden)= 0.26606E-02
rms(prec ) = 0.33662E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
6.5205 3.0842 2.4848 2.1822 1.0359 1.0359 1.1401 1.1401 0.8848 1.0425
0.9879 0.9879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.86238022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33548207
PAW double counting = 5700.69128301 -5639.22257009
entropy T*S EENTRO = 0.01741585
eigenvalues EBANDS = -563.44041594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44243916 eV
energy without entropy = -90.45985501 energy(sigma->0) = -90.44824444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2706312E-03 (-0.1156325E-04)
number of electron 50.0000147 magnetization
augmentation part 2.0395530 magnetization
Broyden mixing:
rms(total) = 0.86324E-03 rms(broyden)= 0.86095E-03
rms(prec ) = 0.11874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
6.9926 3.4900 2.4676 2.4676 1.6400 1.0501 1.0501 1.1530 1.1530 1.0056
1.0056 0.8789 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.83038071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33331779
PAW double counting = 5701.34290204 -5639.87401759
entropy T*S EENTRO = 0.01742161
eigenvalues EBANDS = -563.47069909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44270979 eV
energy without entropy = -90.46013140 energy(sigma->0) = -90.44851700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1495169E-03 (-0.2776879E-05)
number of electron 50.0000147 magnetization
augmentation part 2.0392207 magnetization
Broyden mixing:
rms(total) = 0.64533E-03 rms(broyden)= 0.64479E-03
rms(prec ) = 0.82003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
7.2861 4.0983 2.7051 2.2062 1.8797 1.0364 1.0364 1.1260 1.1260 1.0839
1.0839 0.9633 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.85478739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33525634
PAW double counting = 5703.02184484 -5641.55358917
entropy T*S EENTRO = 0.01741240
eigenvalues EBANDS = -563.44774248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44285931 eV
energy without entropy = -90.46027171 energy(sigma->0) = -90.44866344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3367524E-04 (-0.4957480E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0391420 magnetization
Broyden mixing:
rms(total) = 0.78555E-03 rms(broyden)= 0.78547E-03
rms(prec ) = 0.96834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9777
7.5759 4.1973 2.5257 2.2493 2.2493 1.6548 1.0579 1.0579 1.1644 1.1644
1.0772 1.0772 0.8922 0.8610 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.86278281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33591985
PAW double counting = 5703.17777404 -5641.70968485
entropy T*S EENTRO = 0.01741867
eigenvalues EBANDS = -563.44028405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44289298 eV
energy without entropy = -90.46031165 energy(sigma->0) = -90.44869921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3755155E-04 (-0.7542518E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0391762 magnetization
Broyden mixing:
rms(total) = 0.41313E-03 rms(broyden)= 0.41302E-03
rms(prec ) = 0.52706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9613
7.6643 4.5431 2.7889 2.7889 2.0954 1.5879 1.0425 1.0425 1.0736 1.0736
1.0888 1.0888 0.8785 0.8785 0.9014 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.84306568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33506492
PAW double counting = 5701.70750541 -5640.23941178
entropy T*S EENTRO = 0.01741672
eigenvalues EBANDS = -563.45918629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44293054 eV
energy without entropy = -90.46034726 energy(sigma->0) = -90.44873611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6373668E-05 (-0.6153967E-06)
number of electron 50.0000147 magnetization
augmentation part 2.0391762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.40359497
-Hartree energ DENC = -2806.83498174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33460773
PAW double counting = 5701.57836584 -5640.11010841
entropy T*S EENTRO = 0.01741031
eigenvalues EBANDS = -563.46697679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44293691 eV
energy without entropy = -90.46034722 energy(sigma->0) = -90.44874035
--------------------------------------------------------------------------------------------------------
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 -79.7008 2 -79.6954 3 -79.6466 4 -79.6316 5 -93.1312
6 -93.1161 7 -92.9777 8 -92.8610 9 -39.6589 10 -39.6423
11 -39.6505 12 -39.6309 13 -39.6188 14 -39.5968 15 -39.7759
16 -39.7889 17 -39.9184 18 -43.9253
E-fermi : -5.8263 XC(G=0): -2.6594 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2031 2.00000
2 -24.0129 2.00000
3 -23.6643 2.00000
4 -23.3442 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.766 20.573 0.042 0.024 -0.001 -0.053 -0.030 0.001
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-0.019 0.024 0.018 -10.260 0.067 -0.025 12.675 -0.090
0.001 -0.001 -0.041 0.067 -10.344 0.055 -0.090 12.787
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total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.115 0.063 -0.001 0.046 0.026 -0.000
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0.115 0.107 2.266 -0.037 0.084 0.275 -0.025 0.057
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-0.000 -0.000 0.057 -0.092 0.410 0.016 -0.026 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -24.74094 854.56623 7.57626 -22.87984 -94.13070 -593.24323
Hartree 708.90230 1308.93897 789.00450 -38.66331 -53.70723 -425.04120
E(xc) -204.07488 -203.53849 -204.30318 0.11479 -0.08516 -0.32216
Local -1259.00075 -2721.33901 -1389.67909 70.65798 143.47008 1005.45303
n-local 17.06540 16.70537 15.71611 0.39064 -0.42850 -0.22513
augment 6.90130 6.65415 8.12832 -0.62609 0.25496 0.46518
Kinetic 744.16831 727.44871 762.61873 -8.98753 4.36487 12.79306
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2462049 -3.0310258 -3.4052935 0.0066387 -0.2616892 -0.1204448
in kB -5.2009958 -4.8562408 -5.4558840 0.0106364 -0.4192724 -0.1929739
external PRESSURE = -5.1710402 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
-----------------------------------------------------------------------------------------------
-.264E+02 0.159E+03 0.559E+02 0.266E+02 -.173E+03 -.636E+02 -.306E+00 0.135E+02 0.772E+01 -.309E-03 -.111E-02 0.159E-03
-.488E+02 -.335E+02 0.143E+03 0.431E+02 0.280E+02 -.160E+03 0.573E+01 0.548E+01 0.172E+02 0.605E-03 0.542E-03 -.887E-03
0.128E+02 0.653E+02 -.146E+03 -.655E+00 -.696E+02 0.159E+03 -.121E+02 0.421E+01 -.135E+02 -.278E-03 -.259E-03 0.361E-03
0.100E+03 -.157E+03 0.390E+02 -.132E+03 0.161E+03 -.601E+02 0.317E+02 -.461E+01 0.212E+02 -.139E-02 0.963E-03 -.286E-03
0.104E+03 0.136E+03 0.117E+01 -.107E+03 -.139E+03 -.147E+01 0.285E+01 0.256E+01 0.331E+00 -.459E-03 -.779E-03 0.417E-04
-.156E+03 0.659E+02 0.164E+02 0.160E+03 -.668E+02 -.159E+02 -.361E+01 0.974E+00 -.559E+00 0.637E-03 -.570E-03 0.191E-03
0.881E+02 -.372E+02 -.140E+03 -.896E+02 0.388E+02 0.142E+03 0.150E+01 -.155E+01 -.235E+01 -.399E-03 0.136E-02 -.456E-03
-.231E+02 -.145E+03 0.395E+02 0.227E+02 0.148E+03 -.397E+02 0.384E+00 -.303E+01 0.218E+00 -.404E-05 0.868E-03 -.146E-03
0.687E+01 0.449E+02 -.219E+02 -.674E+01 -.477E+02 0.234E+02 -.132E+00 0.280E+01 -.153E+01 -.680E-04 -.141E-03 0.427E-04
0.443E+02 0.137E+02 0.268E+02 -.468E+02 -.135E+02 -.287E+02 0.252E+01 -.177E+00 0.188E+01 -.889E-04 -.822E-04 0.511E-04
-.317E+02 0.306E+02 0.311E+02 0.332E+02 -.325E+02 -.332E+02 -.144E+01 0.189E+01 0.216E+01 0.999E-04 -.143E-03 -.801E-04
-.419E+02 -.873E+00 -.302E+02 0.437E+02 0.153E+01 0.326E+02 -.185E+01 -.678E+00 -.243E+01 0.170E-03 -.259E-04 0.134E-03
0.487E+02 0.434E+00 -.172E+02 -.518E+02 -.781E+00 0.174E+02 0.315E+01 0.360E+00 -.284E+00 -.626E-04 0.585E-04 -.989E-07
-.912E+01 -.150E+02 -.457E+02 0.105E+02 0.157E+02 0.484E+02 -.138E+01 -.790E+00 -.270E+01 -.618E-05 0.905E-04 0.687E-04
0.281E+02 -.241E+02 0.245E+02 -.309E+02 0.250E+02 -.257E+02 0.282E+01 -.838E+00 0.117E+01 -.170E-04 0.886E-04 -.492E-04
-.297E+02 -.262E+02 0.231E+02 0.320E+02 0.275E+02 -.247E+02 -.233E+01 -.131E+01 0.162E+01 0.167E-04 0.880E-04 -.544E-04
-.165E+02 -.288E+02 -.245E+02 0.167E+02 0.297E+02 0.273E+02 -.286E+00 -.923E+00 -.280E+01 0.714E-05 0.138E-03 0.724E-04
-.698E+02 -.631E+02 -.285E+01 0.771E+02 0.672E+02 0.248E+01 -.721E+01 -.408E+01 0.323E+00 -.908E-03 -.299E-03 0.363E-04
-----------------------------------------------------------------------------------------------
-.201E+02 -.138E+02 -.277E+02 0.000E+00 -.284E-13 0.107E-12 0.201E+02 0.138E+02 0.277E+02 -.246E-02 0.786E-03 -.801E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61929 2.60161 4.80271 -0.085600 -0.021552 0.040753
5.53150 4.78701 3.49761 0.029290 -0.037579 0.040073
3.21879 3.68090 6.86016 0.029703 -0.101374 -0.106000
2.73654 6.30197 6.18894 -0.052780 -0.056789 0.051701
3.27121 2.48300 5.73122 0.017107 0.069181 0.027662
5.94623 3.39421 4.26355 0.031630 0.057755 -0.006098
2.53769 5.10876 7.31887 -0.016123 0.030943 0.075548
5.40925 6.42626 3.58563 -0.001115 -0.024086 -0.004554
3.33274 1.17887 6.44249 -0.002386 0.015728 0.009898
2.07583 2.57023 4.84299 0.030652 0.003299 0.017023
6.61489 2.51786 3.26874 0.000074 -0.002553 0.027451
6.82753 3.72345 5.42383 -0.016887 -0.020171 -0.032160
1.06628 4.93460 7.45008 0.036697 0.012778 -0.013137
3.20005 5.48932 8.60148 -0.041836 -0.031200 -0.042046
4.08872 6.82987 3.03391 -0.002279 0.051694 -0.014955
6.51942 7.05202 2.81245 -0.010690 0.016720 -0.005224
5.51360 6.88373 5.01288 -0.014716 -0.004911 -0.014870
3.59130 6.76152 6.17304 0.069259 0.042118 -0.051068
-----------------------------------------------------------------------------------
total drift: -0.016214 0.005911 0.013954
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4429369096 eV
energy without entropy= -90.4603472181 energy(sigma->0) = -90.44874035
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.237 2.971 0.005 4.212
4 1.246 2.943 0.011 4.200
5 0.670 0.953 0.305 1.928
6 0.670 0.957 0.309 1.936
7 0.675 0.960 0.298 1.933
8 0.687 0.977 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 159.731
User time (sec): 158.848
System time (sec): 0.884
Elapsed time (sec): 160.216
Maximum memory used (kb): 897340.
Average memory used (kb): N/A
Minor page faults: 172704
Major page faults: 0
Voluntary context switches: 5333