iterations/neb0_image09_iter43_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:28:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.494- 5 1.64 6 1.65
2 0.559 0.451 0.402- 6 1.64 8 1.64
3 0.330 0.356 0.674- 7 1.64 5 1.65
4 0.367 0.586 0.538- 7 1.64 8 1.66
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.341 0.104 0.683- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.658 0.231 0.326- 6 1.48
12 0.702 0.308 0.555- 6 1.49
13 0.149 0.538 0.658- 7 1.49
14 0.349 0.576 0.795- 7 1.49
15 0.324 0.878 0.413- 18 0.76
16 0.480 0.676 0.327- 8 1.48
17 0.610 0.665 0.537- 8 1.49
18 0.307 0.853 0.482- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471765890 0.212396920 0.494394930
0.559435280 0.451074680 0.402052610
0.329555190 0.355630380 0.674456750
0.367240670 0.585706690 0.538370510
0.336108790 0.216175570 0.586279210
0.602703990 0.298861730 0.444982600
0.296413200 0.516068310 0.668933910
0.507373460 0.599339310 0.450565630
0.341299000 0.103927470 0.682717390
0.217821800 0.208607550 0.496328640
0.658402860 0.230931010 0.325609720
0.702483460 0.308128130 0.555222130
0.149448540 0.537565120 0.657646170
0.349234810 0.576068690 0.794682080
0.323516600 0.878288190 0.412714600
0.479596330 0.675948990 0.327364330
0.610381730 0.664981900 0.536559830
0.307304560 0.852817300 0.482176960
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)
0.47176589 0.21239692 0.49439493
0.55943528 0.45107468 0.40205261
0.32955519 0.35563038 0.67445675
0.36724067 0.58570669 0.53837051
0.33610879 0.21617557 0.58627921
0.60270399 0.29886173 0.44498260
0.29641320 0.51606831 0.66893391
0.50737346 0.59933931 0.45056563
0.34129900 0.10392747 0.68271739
0.21782180 0.20860755 0.49632864
0.65840286 0.23093101 0.32560972
0.70248346 0.30812813 0.55522213
0.14944854 0.53756512 0.65764617
0.34923481 0.57606869 0.79468208
0.32351660 0.87828819 0.41271460
0.47959633 0.67594899 0.32736433
0.61038173 0.66498190 0.53655983
0.30730456 0.85281730 0.48217696
position of ions in cartesian coordinates (Angst):
4.71765890 2.12396920 4.94394930
5.59435280 4.51074680 4.02052610
3.29555190 3.55630380 6.74456750
3.67240670 5.85706690 5.38370510
3.36108790 2.16175570 5.86279210
6.02703990 2.98861730 4.44982600
2.96413200 5.16068310 6.68933910
5.07373460 5.99339310 4.50565630
3.41299000 1.03927470 6.82717390
2.17821800 2.08607550 4.96328640
6.58402860 2.30931010 3.25609720
7.02483460 3.08128130 5.55222130
1.49448540 5.37565120 6.57646170
3.49234810 5.76068690 7.94682080
3.23516600 8.78288190 4.12714600
4.79596330 6.75948990 3.27364330
6.10381730 6.64981900 5.36559830
3.07304560 8.52817300 4.82176960
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1347
Maximum index for augmentation-charges 4059 (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 : 624
total energy-change (2. order) : 0.3745317E+03 (-0.1427997E+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 = 1078.55754455
-Hartree energ DENC = -2870.17692581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07706562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01581612
eigenvalues EBANDS = -266.66663355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.53168492 eV
energy without entropy = 374.51586880 energy(sigma->0) = 374.52641288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719800E+03 (-0.3595610E+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 = 1078.55754455
-Hartree energ DENC = -2870.17692581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07706562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00482748
eigenvalues EBANDS = -638.63563096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55169887 eV
energy without entropy = 2.54687139 energy(sigma->0) = 2.55008971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9927513E+02 (-0.9894185E+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 = 1078.55754455
-Hartree energ DENC = -2870.17692581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07706562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449390
eigenvalues EBANDS = -737.92042691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72343066 eV
energy without entropy = -96.73792456 energy(sigma->0) = -96.72826196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4489507E+01 (-0.4480279E+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 = 1078.55754455
-Hartree energ DENC = -2870.17692581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07706562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01885780
eigenvalues EBANDS = -742.41429801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21293786 eV
energy without entropy = -101.23179566 energy(sigma->0) = -101.21922379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8906725E-01 (-0.8902805E-01)
number of electron 49.9999986 magnetization
augmentation part 2.6976760 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -2870.17692581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07706562
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854154
eigenvalues EBANDS = -742.50304901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30200511 eV
energy without entropy = -101.32054666 energy(sigma->0) = -101.30818563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8644842E+01 (-0.3084226E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1293754 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -2972.07400308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90153225
PAW double counting = 3154.44372742 -3092.83220943
entropy T*S EENTRO = 0.01769183
eigenvalues EBANDS = -637.30659743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65716269 eV
energy without entropy = -92.67485452 energy(sigma->0) = -92.66305997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652306E+00 (-0.1709846E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0432467 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1136 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -2998.46688666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07562622
PAW double counting = 4868.28225104 -4806.79530177
entropy T*S EENTRO = 0.01590782
eigenvalues EBANDS = -612.09622452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79193213 eV
energy without entropy = -91.80783995 energy(sigma->0) = -91.79723473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764956E+00 (-0.5461060E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0625493 magnetization
Broyden mixing:
rms(total) = 0.16300E+00 rms(broyden)= 0.16299E+00
rms(prec ) = 0.22244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1936 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3014.13486839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37623967
PAW double counting = 5637.43378078 -5575.95708277
entropy T*S EENTRO = 0.01477144
eigenvalues EBANDS = -597.34097304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41543658 eV
energy without entropy = -91.43020801 energy(sigma->0) = -91.42036039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8265947E-01 (-0.1297341E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0644668 magnetization
Broyden mixing:
rms(total) = 0.42361E-01 rms(broyden)= 0.42339E-01
rms(prec ) = 0.85904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
2.4452 1.0955 1.0955 1.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3029.98279424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37995781
PAW double counting = 5937.25825880 -5875.83509486
entropy T*S EENTRO = 0.01478164
eigenvalues EBANDS = -582.36058200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33277711 eV
energy without entropy = -91.34755874 energy(sigma->0) = -91.33770432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8996704E-02 (-0.4490426E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0540214 magnetization
Broyden mixing:
rms(total) = 0.30148E-01 rms(broyden)= 0.30136E-01
rms(prec ) = 0.53315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
2.5079 2.5079 0.9593 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3039.96015200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76984816
PAW double counting = 5950.67559594 -5889.26665108
entropy T*S EENTRO = 0.01512550
eigenvalues EBANDS = -572.75024268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32378040 eV
energy without entropy = -91.33890590 energy(sigma->0) = -91.32882224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4853103E-02 (-0.1400071E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0619376 magnetization
Broyden mixing:
rms(total) = 0.15998E-01 rms(broyden)= 0.15989E-01
rms(prec ) = 0.30788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6472
2.7643 1.9891 1.8733 0.9495 1.1534 1.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3041.20202589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66724248
PAW double counting = 5864.07267469 -5802.61402471
entropy T*S EENTRO = 0.01506813
eigenvalues EBANDS = -571.46026394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32863351 eV
energy without entropy = -91.34370163 energy(sigma->0) = -91.33365622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2649945E-02 (-0.2719500E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0615857 magnetization
Broyden mixing:
rms(total) = 0.10938E-01 rms(broyden)= 0.10937E-01
rms(prec ) = 0.19519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
3.6389 2.5153 2.0704 1.1502 1.1502 0.9647 1.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3044.12887849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77092504
PAW double counting = 5886.30061982 -5824.84216001
entropy T*S EENTRO = 0.01502106
eigenvalues EBANDS = -568.63950661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33128345 eV
energy without entropy = -91.34630451 energy(sigma->0) = -91.33629047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3839087E-02 (-0.1961160E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0586657 magnetization
Broyden mixing:
rms(total) = 0.47434E-02 rms(broyden)= 0.47386E-02
rms(prec ) = 0.91847E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7931
3.9730 2.3514 2.3514 0.9574 1.2082 1.2082 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3045.97225575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79758954
PAW double counting = 5889.45975043 -5828.00250651
entropy T*S EENTRO = 0.01503911
eigenvalues EBANDS = -566.82543510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33512254 eV
energy without entropy = -91.35016165 energy(sigma->0) = -91.34013558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3299516E-02 (-0.6521985E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0592770 magnetization
Broyden mixing:
rms(total) = 0.29105E-02 rms(broyden)= 0.29086E-02
rms(prec ) = 0.53744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9234
5.5211 2.6473 2.3841 1.5735 0.9168 1.0567 1.0567 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.37511065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79410409
PAW double counting = 5891.24509219 -5829.78696808
entropy T*S EENTRO = 0.01507379
eigenvalues EBANDS = -566.42330915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33842205 eV
energy without entropy = -91.35349585 energy(sigma->0) = -91.34344665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1480857E-02 (-0.1784147E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0586875 magnetization
Broyden mixing:
rms(total) = 0.28418E-02 rms(broyden)= 0.28412E-02
rms(prec ) = 0.42787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
5.8719 2.7067 2.2879 1.8126 1.1160 1.1160 0.9360 0.9360 1.0813 1.0813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.65306492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79962759
PAW double counting = 5893.66209234 -5832.20642903
entropy T*S EENTRO = 0.01505933
eigenvalues EBANDS = -566.14988397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33990291 eV
energy without entropy = -91.35496225 energy(sigma->0) = -91.34492269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1140432E-02 (-0.2092016E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0591635 magnetization
Broyden mixing:
rms(total) = 0.14183E-02 rms(broyden)= 0.14166E-02
rms(prec ) = 0.23530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
6.8379 3.1399 2.4968 1.9758 1.1512 1.1512 1.2441 0.9689 0.9689 0.9894
0.9894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.56385355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79004478
PAW double counting = 5889.38001361 -5827.92272457
entropy T*S EENTRO = 0.01502488
eigenvalues EBANDS = -566.23224424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34104334 eV
energy without entropy = -91.35606823 energy(sigma->0) = -91.34605164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.5713114E-03 (-0.5218461E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0592692 magnetization
Broyden mixing:
rms(total) = 0.13319E-02 rms(broyden)= 0.13317E-02
rms(prec ) = 0.17851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
6.9564 3.2701 2.4783 2.2183 1.4658 1.1185 1.1185 0.9271 0.9925 0.9925
0.9996 0.9996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.53820031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78779271
PAW double counting = 5889.34558644 -5827.88820140
entropy T*S EENTRO = 0.01502666
eigenvalues EBANDS = -566.25631449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34161465 eV
energy without entropy = -91.35664131 energy(sigma->0) = -91.34662354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2226509E-03 (-0.4623138E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0594820 magnetization
Broyden mixing:
rms(total) = 0.11808E-02 rms(broyden)= 0.11802E-02
rms(prec ) = 0.14909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
7.2521 3.9925 2.4540 2.4540 1.6756 1.1872 1.1872 1.1410 1.1410 0.9311
0.9311 1.0222 1.0222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.48480720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78481614
PAW double counting = 5888.23271770 -5826.77468846
entropy T*S EENTRO = 0.01503643
eigenvalues EBANDS = -566.30760766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34183730 eV
energy without entropy = -91.35687373 energy(sigma->0) = -91.34684945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1199037E-03 (-0.2127535E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0592010 magnetization
Broyden mixing:
rms(total) = 0.30985E-03 rms(broyden)= 0.30927E-03
rms(prec ) = 0.43185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.6072 4.2907 2.6768 2.3334 1.8803 1.0188 1.0188 1.1755 1.1755 1.1133
1.1133 0.9430 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.51515374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78715467
PAW double counting = 5889.65242531 -5828.19507162
entropy T*S EENTRO = 0.01503793
eigenvalues EBANDS = -566.27904550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34195721 eV
energy without entropy = -91.35699513 energy(sigma->0) = -91.34696985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2860427E-04 (-0.6008256E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0590957 magnetization
Broyden mixing:
rms(total) = 0.23086E-03 rms(broyden)= 0.23066E-03
rms(prec ) = 0.31867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.6975 4.6253 2.6217 2.6217 1.9408 1.0336 1.0336 1.2549 1.2549 1.1612
1.1612 1.2177 0.9450 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.52066645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78772681
PAW double counting = 5889.93968569 -5828.48239336
entropy T*S EENTRO = 0.01503643
eigenvalues EBANDS = -566.27407068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34198581 eV
energy without entropy = -91.35702225 energy(sigma->0) = -91.34699796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2684900E-04 (-0.3703514E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0590957 magnetization
Broyden mixing:
rms(total) = 0.11693E-03 rms(broyden)= 0.11681E-03
rms(prec ) = 0.16492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0520
7.9355 4.9346 2.9480 2.6881 2.0894 1.8612 1.0459 1.0459 1.1729 1.1729
1.1127 1.1127 0.9314 0.9314 0.9249 0.9249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.50837583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78717651
PAW double counting = 5889.49526185 -5828.03789227
entropy T*S EENTRO = 0.01503344
eigenvalues EBANDS = -566.28591211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34201266 eV
energy without entropy = -91.35704610 energy(sigma->0) = -91.34702381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6373431E-05 (-0.1383450E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0590957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.55754455
-Hartree energ DENC = -3046.50737805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78706938
PAW double counting = 5889.42999197 -5827.97258370
entropy T*S EENTRO = 0.01503415
eigenvalues EBANDS = -566.28684853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34201904 eV
energy without entropy = -91.35705318 energy(sigma->0) = -91.34703042
--------------------------------------------------------------------------------------------------------
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 -79.6994 2 -79.7267 3 -79.7115 4 -79.6988 5 -93.1406
6 -93.1315 7 -93.1081 8 -93.1940 9 -39.7045 10 -39.6932
11 -39.6944 12 -39.6442 13 -39.6377 14 -39.6203 15 -40.3542
16 -39.7617 17 -39.7073 18 -40.3640
E-fermi : -5.7316 XC(G=0): -2.5964 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3157 2.00000
2 -23.7971 2.00000
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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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-16.763 20.570 0.054 0.027 -0.004 -0.068 -0.034 0.005
-0.043 0.054 -10.251 0.013 -0.036 12.662 -0.017 0.049
-0.021 0.027 0.013 -10.257 0.065 -0.017 12.671 -0.087
0.003 -0.004 -0.036 0.065 -10.345 0.049 -0.087 12.788
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.149 0.073 -0.013 0.060 0.029 -0.005
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0.149 0.138 2.266 -0.028 0.071 0.279 -0.018 0.050
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-0.005 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 75.36612 1261.91862 -258.72932 -79.95589 -62.24289 -724.98117
Hartree 786.46991 1707.53811 552.50297 -58.88222 -40.98442 -470.24784
E(xc) -204.58846 -204.00722 -204.68150 -0.05059 -0.08515 -0.63214
Local -1442.68996 -3529.34689 -879.05347 137.69753 99.49918 1170.98574
n-local 15.09179 14.56981 15.13816 0.00085 0.14883 0.66401
augment 7.62282 6.95463 7.87787 0.04148 0.06239 0.77647
Kinetic 751.89706 732.56805 756.14832 0.78503 3.16808 23.59429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2976683 -2.2718369 -3.2639006 -0.3638190 -0.4339833 0.1593658
in kB -5.2834494 -3.6398855 -5.2293475 -0.5829025 -0.6953183 0.2553322
external PRESSURE = -4.7175608 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.189E+03 0.593E+02 0.369E+02 -.207E+03 -.679E+02 -.111E+01 0.174E+02 0.861E+01 0.125E-03 -.260E-03 0.547E-04
-.117E+03 -.410E+02 0.166E+03 0.119E+03 0.420E+02 -.185E+03 -.152E+01 -.925E+00 0.184E+02 0.255E-03 0.217E-03 -.350E-03
0.700E+02 0.540E+02 -.189E+03 -.647E+02 -.590E+02 0.208E+03 -.533E+01 0.472E+01 -.183E+02 -.112E-03 -.636E-04 0.673E-03
0.955E+02 -.158E+03 0.230E+02 -.108E+03 0.169E+03 -.322E+02 0.130E+02 -.109E+02 0.896E+01 0.374E-04 0.252E-03 0.162E-03
0.114E+03 0.140E+03 -.270E+02 -.117E+03 -.142E+03 0.271E+02 0.228E+01 0.248E+01 0.348E-01 -.342E-03 0.226E-03 0.527E-03
-.168E+03 0.777E+02 0.406E+02 0.172E+03 -.786E+02 -.406E+02 -.345E+01 0.767E+00 -.110E-01 0.316E-03 0.190E-03 -.130E-03
0.112E+03 -.889E+02 -.130E+03 -.113E+03 0.904E+02 0.132E+03 0.165E+01 -.136E+01 -.213E+01 -.363E-04 -.435E-03 0.395E-03
-.800E+02 -.152E+03 0.569E+02 0.820E+02 0.155E+03 -.578E+02 -.224E+01 -.304E+01 0.116E+01 0.237E-03 0.914E-04 -.171E-03
0.795E+01 0.401E+02 -.333E+02 -.785E+01 -.426E+02 0.354E+02 -.123E+00 0.244E+01 -.211E+01 -.368E-04 -.347E-04 0.419E-04
0.461E+02 0.169E+02 0.246E+02 -.486E+02 -.171E+02 -.265E+02 0.252E+01 0.169E+00 0.192E+01 -.460E-04 -.113E-04 0.269E-04
-.301E+02 0.255E+02 0.394E+02 0.313E+02 -.270E+02 -.420E+02 -.121E+01 0.148E+01 0.261E+01 0.374E-04 -.193E-04 -.489E-04
-.461E+02 0.680E+01 -.280E+02 0.482E+02 -.665E+01 0.304E+02 -.212E+01 -.201E+00 -.232E+01 0.538E-04 0.172E-04 0.367E-04
0.514E+02 -.142E+02 -.916E+01 -.545E+02 0.146E+02 0.887E+01 0.313E+01 -.462E+00 0.230E+00 -.201E-04 -.138E-04 0.637E-04
-.457E+01 -.247E+02 -.485E+02 0.571E+01 0.259E+02 0.511E+02 -.111E+01 -.127E+01 -.268E+01 -.609E-05 0.483E-05 0.448E-04
0.539E+01 -.123E+02 0.288E+02 -.439E+01 0.140E+02 -.332E+02 -.105E+01 -.165E+01 0.456E+01 0.321E-04 0.141E-05 0.398E-04
0.838E-01 -.318E+02 0.434E+02 -.751E+00 0.336E+02 -.461E+02 0.609E+00 -.168E+01 0.274E+01 0.292E-04 0.400E-04 -.315E-04
-.395E+02 -.319E+02 -.194E+02 0.417E+02 0.332E+02 0.212E+02 -.215E+01 -.139E+01 -.180E+01 -.457E-05 0.224E-04 -.175E-05
0.159E+02 -.423E+01 -.128E+02 -.170E+02 0.264E+01 0.172E+02 0.108E+01 0.169E+01 -.455E+01 0.428E-04 0.313E-04 -.654E-05
-----------------------------------------------------------------------------------------------
-.289E+01 -.835E+01 -.153E+02 0.355E-13 -.320E-13 -.213E-13 0.288E+01 0.833E+01 0.153E+02 0.562E-03 0.256E-03 0.133E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71766 2.12397 4.94395 0.144650 0.023425 -0.064173
5.59435 4.51075 4.02053 -0.015142 0.153183 -0.008857
3.29555 3.55630 6.74457 0.010484 -0.246268 -0.055751
3.67241 5.85707 5.38371 0.346805 0.087857 -0.285907
3.36109 2.16176 5.86279 -0.047578 0.142297 0.132123
6.02704 2.98862 4.44983 0.001478 -0.092672 0.028860
2.96413 5.16068 6.68934 -0.121702 0.138170 0.155109
5.07373 5.99339 4.50566 -0.248885 -0.154580 0.249233
3.41299 1.03927 6.82717 -0.016115 -0.070776 0.029643
2.17822 2.08608 4.96329 -0.019573 -0.017702 -0.011555
6.58403 2.30931 3.25610 0.002341 -0.007579 -0.027440
7.02483 3.08128 5.55222 -0.003674 -0.052214 0.041840
1.49449 5.37565 6.57646 0.034835 -0.010649 -0.051336
3.49235 5.76069 7.94682 0.029007 -0.010924 -0.047104
3.23517 8.78288 4.12715 -0.055885 -0.015001 0.196504
4.79596 6.75949 3.27364 -0.057821 0.082594 -0.033025
6.10382 6.64982 5.36560 -0.010052 -0.049148 -0.048460
3.07305 8.52817 4.82177 0.026828 0.099986 -0.199703
-----------------------------------------------------------------------------------
total drift: -0.012749 -0.021066 -0.012744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3420190350 eV
energy without entropy= -91.3570531822 energy(sigma->0) = -91.34703042
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.236 2.969 0.005 4.210
5 0.673 0.957 0.305 1.935
6 0.672 0.958 0.307 1.938
7 0.673 0.960 0.310 1.942
8 0.672 0.950 0.298 1.920
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.763
User time (sec): 157.935
System time (sec): 0.828
Elapsed time (sec): 158.900
Maximum memory used (kb): 886680.
Average memory used (kb): N/A
Minor page faults: 149567
Major page faults: 0
Voluntary context switches: 2271