iterations/neb0_image08_iter274_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 09:17:33
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 0.474 0.215 0.493- 6 1.64 5 1.65
2 0.587 0.454 0.428- 8 1.64 6 1.64
3 0.315 0.352 0.669- 5 1.65 7 1.65
4 0.364 0.575 0.522- 8 1.64 7 1.64
5 0.333 0.216 0.579- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.613 0.294 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.661- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.508 0.596 0.445- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.335 0.101 0.674- 5 1.49
10 0.221 0.206 0.480- 5 1.49
11 0.664 0.235 0.327- 6 1.49
12 0.711 0.278 0.564- 6 1.49
13 0.153 0.550 0.659- 7 1.48
14 0.368 0.573 0.779- 7 1.49
15 0.315 0.918 0.475- 18 0.75
16 0.476 0.651 0.310- 8 1.48
17 0.594 0.689 0.522- 8 1.48
18 0.281 0.853 0.491- 15 0.75
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)
0.473960510 0.215483410 0.493396150
0.587158280 0.454315220 0.427985240
0.315411790 0.352382780 0.668714660
0.364355310 0.574766750 0.522416260
0.332960830 0.215727380 0.578628250
0.612575570 0.294150560 0.453490580
0.297636710 0.516036270 0.660822020
0.507590570 0.596412280 0.444508420
0.335022920 0.101119810 0.673674490
0.221457920 0.206200630 0.479581130
0.663533570 0.235093900 0.327002960
0.710776750 0.277933700 0.564419240
0.153217660 0.550177500 0.659310390
0.367836470 0.573147060 0.778636500
0.315196350 0.917535860 0.475038230
0.475621130 0.650662570 0.310464630
0.594370250 0.688861470 0.521662380
0.281403580 0.852510710 0.491306220
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)
0.47396051 0.21548341 0.49339615
0.58715828 0.45431522 0.42798524
0.31541179 0.35238278 0.66871466
0.36435531 0.57476675 0.52241626
0.33296083 0.21572738 0.57862825
0.61257557 0.29415056 0.45349058
0.29763671 0.51603627 0.66082202
0.50759057 0.59641228 0.44450842
0.33502292 0.10111981 0.67367449
0.22145792 0.20620063 0.47958113
0.66353357 0.23509390 0.32700296
0.71077675 0.27793370 0.56441924
0.15321766 0.55017750 0.65931039
0.36783647 0.57314706 0.77863650
0.31519635 0.91753586 0.47503823
0.47562113 0.65066257 0.31046463
0.59437025 0.68886147 0.52166238
0.28140358 0.85251071 0.49130622
position of ions in cartesian coordinates (Angst):
4.73960510 2.15483410 4.93396150
5.87158280 4.54315220 4.27985240
3.15411790 3.52382780 6.68714660
3.64355310 5.74766750 5.22416260
3.32960830 2.15727380 5.78628250
6.12575570 2.94150560 4.53490580
2.97636710 5.16036270 6.60822020
5.07590570 5.96412280 4.44508420
3.35022920 1.01119810 6.73674490
2.21457920 2.06200630 4.79581130
6.63533570 2.35093900 3.27002960
7.10776750 2.77933700 5.64419240
1.53217660 5.50177500 6.59310390
3.67836470 5.73147060 7.78636500
3.15196350 9.17535860 4.75038230
4.75621130 6.50662570 3.10464630
5.94370250 6.88861470 5.21662380
2.81403580 8.52510710 4.91306220
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4064 (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) : 0.3741575E+03 (-0.1428268E+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 = 1075.41717088
-Hartree energ DENC = -2866.84275227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07317388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00162476
eigenvalues EBANDS = -267.21654460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15749064 eV
energy without entropy = 374.15586588 energy(sigma->0) = 374.15694905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708741E+03 (-0.3594440E+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 = 1075.41717088
-Hartree energ DENC = -2866.84275227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07317388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00862444
eigenvalues EBANDS = -638.09769044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28334448 eV
energy without entropy = 3.27472004 energy(sigma->0) = 3.28046967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9982318E+02 (-0.9950957E+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 = 1075.41717088
-Hartree energ DENC = -2866.84275227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07317388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01394388
eigenvalues EBANDS = -737.92618782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53983346 eV
energy without entropy = -96.55377734 energy(sigma->0) = -96.54448142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4684902E+01 (-0.4672401E+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 = 1075.41717088
-Hartree energ DENC = -2866.84275227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07317388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01672387
eigenvalues EBANDS = -742.61386968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22473532 eV
energy without entropy = -101.24145919 energy(sigma->0) = -101.23030995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9266743E-01 (-0.9262373E-01)
number of electron 49.9999850 magnetization
augmentation part 2.7011774 magnetization
Broyden mixing:
rms(total) = 0.22694E+01 rms(broyden)= 0.22685E+01
rms(prec ) = 0.27722E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -2866.84275227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07317388
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01645776
eigenvalues EBANDS = -742.70627099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31740275 eV
energy without entropy = -101.33386051 energy(sigma->0) = -101.32288867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8662936E+01 (-0.3087920E+01)
number of electron 49.9999873 magnetization
augmentation part 2.1321288 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11871E+01
rms(prec ) = 0.13196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
1.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -2968.59825653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91200509
PAW double counting = 3155.80002911 -3094.19165034
entropy T*S EENTRO = 0.01800928
eigenvalues EBANDS = -637.64692558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65446690 eV
energy without entropy = -92.67247617 energy(sigma->0) = -92.66046999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8652828E+00 (-0.1698382E+00)
number of electron 49.9999875 magnetization
augmentation part 2.0471738 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1121 1.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -2994.80075302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08968163
PAW double counting = 4866.80689190 -4805.32477623
entropy T*S EENTRO = 0.01555878
eigenvalues EBANDS = -612.62810926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78918411 eV
energy without entropy = -91.80474289 energy(sigma->0) = -91.79437037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3741560E+00 (-0.5472082E-01)
number of electron 49.9999874 magnetization
augmentation part 2.0653891 magnetization
Broyden mixing:
rms(total) = 0.16098E+00 rms(broyden)= 0.16097E+00
rms(prec ) = 0.21918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1901 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3010.41569328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40291551
PAW double counting = 5644.07707369 -5582.60797684
entropy T*S EENTRO = 0.01385905
eigenvalues EBANDS = -597.93752835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41502814 eV
energy without entropy = -91.42888719 energy(sigma->0) = -91.41964782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7909679E-01 (-0.1295484E-01)
number of electron 49.9999874 magnetization
augmentation part 2.0679774 magnetization
Broyden mixing:
rms(total) = 0.42032E-01 rms(broyden)= 0.42011E-01
rms(prec ) = 0.84365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
2.4543 1.0996 1.0996 1.6916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3025.91744743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39360494
PAW double counting = 5937.47277688 -5876.05612981
entropy T*S EENTRO = 0.01368840
eigenvalues EBANDS = -583.29474641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33593134 eV
energy without entropy = -91.34961974 energy(sigma->0) = -91.34049414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8259405E-02 (-0.4566998E-02)
number of electron 49.9999875 magnetization
augmentation part 2.0569986 magnetization
Broyden mixing:
rms(total) = 0.30576E-01 rms(broyden)= 0.30565E-01
rms(prec ) = 0.52891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6598
2.5057 2.5057 0.9525 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3035.89169577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79084196
PAW double counting = 5953.09732773 -5891.69688781
entropy T*S EENTRO = 0.01402327
eigenvalues EBANDS = -573.69360339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32767194 eV
energy without entropy = -91.34169520 energy(sigma->0) = -91.33234636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4932773E-02 (-0.1454095E-02)
number of electron 49.9999875 magnetization
augmentation part 2.0650824 magnetization
Broyden mixing:
rms(total) = 0.15456E-01 rms(broyden)= 0.15447E-01
rms(prec ) = 0.30049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
2.8683 2.0251 2.0251 0.9392 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3036.90869311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68228776
PAW double counting = 5866.54179889 -5805.09192275
entropy T*S EENTRO = 0.01400401
eigenvalues EBANDS = -572.62240159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33260471 eV
energy without entropy = -91.34660872 energy(sigma->0) = -91.33727271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2957712E-02 (-0.3021988E-03)
number of electron 49.9999875 magnetization
augmentation part 2.0651249 magnetization
Broyden mixing:
rms(total) = 0.11262E-01 rms(broyden)= 0.11261E-01
rms(prec ) = 0.18949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
3.8190 2.5321 2.1469 1.1680 1.1680 0.9340 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3040.01966978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79232579
PAW double counting = 5890.59079751 -5829.13977702
entropy T*S EENTRO = 0.01397040
eigenvalues EBANDS = -569.62553141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33556242 eV
energy without entropy = -91.34953283 energy(sigma->0) = -91.34021922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3763613E-02 (-0.2582703E-03)
number of electron 49.9999875 magnetization
augmentation part 2.0612226 magnetization
Broyden mixing:
rms(total) = 0.56035E-02 rms(broyden)= 0.55976E-02
rms(prec ) = 0.93154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
4.4189 2.5599 2.1191 1.6125 1.1553 1.1553 0.9550 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3041.85127863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81999029
PAW double counting = 5895.09329874 -5833.64677215
entropy T*S EENTRO = 0.01404748
eigenvalues EBANDS = -567.82093385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33932604 eV
energy without entropy = -91.35337352 energy(sigma->0) = -91.34400853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3300545E-02 (-0.9286700E-04)
number of electron 49.9999875 magnetization
augmentation part 2.0630914 magnetization
Broyden mixing:
rms(total) = 0.29184E-02 rms(broyden)= 0.29159E-02
rms(prec ) = 0.49442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
5.6870 2.6916 2.3997 1.7500 1.1186 1.1186 0.9122 1.0095 1.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3041.97986898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80086158
PAW double counting = 5892.62932063 -5831.17907794
entropy T*S EENTRO = 0.01410476
eigenvalues EBANDS = -567.68028870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34262658 eV
energy without entropy = -91.35673134 energy(sigma->0) = -91.34732817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1185453E-02 (-0.1716920E-04)
number of electron 49.9999875 magnetization
augmentation part 2.0625175 magnetization
Broyden mixing:
rms(total) = 0.20079E-02 rms(broyden)= 0.20074E-02
rms(prec ) = 0.32917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
6.0148 2.7386 2.0795 2.0795 0.9453 0.9453 1.1465 1.1465 1.1346 1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.26189352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81130137
PAW double counting = 5896.66891783 -5835.22157099
entropy T*S EENTRO = 0.01409562
eigenvalues EBANDS = -567.40698442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34381203 eV
energy without entropy = -91.35790766 energy(sigma->0) = -91.34851058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1006642E-02 (-0.1670216E-04)
number of electron 49.9999875 magnetization
augmentation part 2.0626458 magnetization
Broyden mixing:
rms(total) = 0.11945E-02 rms(broyden)= 0.11929E-02
rms(prec ) = 0.19802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
6.8660 3.2045 2.5401 2.0133 1.2420 1.1664 1.1664 0.9491 0.9491 1.0497
1.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.15647910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80260502
PAW double counting = 5892.18293415 -5830.73391728
entropy T*S EENTRO = 0.01405151
eigenvalues EBANDS = -567.50633505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34481868 eV
energy without entropy = -91.35887018 energy(sigma->0) = -91.34950251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4227379E-03 (-0.3629400E-05)
number of electron 49.9999875 magnetization
augmentation part 2.0626249 magnetization
Broyden mixing:
rms(total) = 0.11440E-02 rms(broyden)= 0.11439E-02
rms(prec ) = 0.15467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9926
7.0919 3.4042 2.5671 2.0317 1.7043 1.0213 1.0213 1.1493 1.1493 0.9401
0.9401 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.18692698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80389280
PAW double counting = 5893.40702920 -5831.95848936
entropy T*S EENTRO = 0.01406539
eigenvalues EBANDS = -567.47713455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524141 eV
energy without entropy = -91.35930680 energy(sigma->0) = -91.34992988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1551441E-03 (-0.1952283E-05)
number of electron 49.9999875 magnetization
augmentation part 2.0626549 magnetization
Broyden mixing:
rms(total) = 0.55791E-03 rms(broyden)= 0.55755E-03
rms(prec ) = 0.78004E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0919
7.4642 4.2826 2.5580 2.5580 1.8315 1.0901 1.0901 1.1542 1.1542 1.0844
0.9560 0.9560 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.16201436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80272666
PAW double counting = 5892.47063603 -5831.02185973
entropy T*S EENTRO = 0.01407860
eigenvalues EBANDS = -567.50128584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34539656 eV
energy without entropy = -91.35947516 energy(sigma->0) = -91.35008942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1366173E-03 (-0.1955749E-05)
number of electron 49.9999875 magnetization
augmentation part 2.0625787 magnetization
Broyden mixing:
rms(total) = 0.38031E-03 rms(broyden)= 0.38004E-03
rms(prec ) = 0.48984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.6237 4.4201 2.6564 2.4807 1.8591 1.0789 1.0789 1.1625 1.1625 1.2755
0.9644 0.9644 0.9556 0.9556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.14110139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80191256
PAW double counting = 5892.17678284 -5830.72806432
entropy T*S EENTRO = 0.01408329
eigenvalues EBANDS = -567.52146824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34553318 eV
energy without entropy = -91.35961647 energy(sigma->0) = -91.35022761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2083664E-04 (-0.1867104E-06)
number of electron 49.9999875 magnetization
augmentation part 2.0625525 magnetization
Broyden mixing:
rms(total) = 0.21037E-03 rms(broyden)= 0.21034E-03
rms(prec ) = 0.28714E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1218
7.8983 4.8103 2.7447 2.7447 2.1694 1.8497 1.1348 1.1348 1.1595 1.1595
1.1073 1.1073 0.9124 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.15060415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80253132
PAW double counting = 5892.68117075 -5831.23257754
entropy T*S EENTRO = 0.01407902
eigenvalues EBANDS = -567.51247549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34555401 eV
energy without entropy = -91.35963303 energy(sigma->0) = -91.35024702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.1977470E-04 (-0.5092380E-06)
number of electron 49.9999875 magnetization
augmentation part 2.0624928 magnetization
Broyden mixing:
rms(total) = 0.23990E-03 rms(broyden)= 0.23967E-03
rms(prec ) = 0.29803E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0500
7.9413 4.9149 2.9852 2.6155 2.0027 2.0027 1.1409 1.1409 1.1294 1.1294
1.0470 1.0470 0.9405 0.9405 0.9109 0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.15762905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80297974
PAW double counting = 5892.91343363 -5831.46499056
entropy T*S EENTRO = 0.01407185
eigenvalues EBANDS = -567.50576147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34557379 eV
energy without entropy = -91.35964564 energy(sigma->0) = -91.35026440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.5298079E-06 (-0.7986601E-07)
number of electron 49.9999875 magnetization
augmentation part 2.0624928 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.41717088
-Hartree energ DENC = -3042.15341204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80270584
PAW double counting = 5892.77834185 -5831.32982639
entropy T*S EENTRO = 0.01407478
eigenvalues EBANDS = -567.50978045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34557432 eV
energy without entropy = -91.35964910 energy(sigma->0) = -91.35026591
--------------------------------------------------------------------------------------------------------
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 -79.7139 2 -79.7505 3 -79.7299 4 -79.7713 5 -93.1661
6 -93.1578 7 -93.1851 8 -93.1478 9 -39.6636 10 -39.6398
11 -39.6448 12 -39.6279 13 -39.7665 14 -39.7260 15 -40.4499
16 -39.6861 17 -39.6804 18 -40.4501
E-fermi : -5.6962 XC(G=0): -2.5954 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3377 2.00000
2 -23.8155 2.00000
3 -23.8062 2.00000
4 -23.2689 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
13.684 -16.768 -0.038 -0.022 0.000 0.048 0.027 -0.001
-16.768 20.575 0.048 0.028 -0.001 -0.061 -0.035 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.132 0.124 2.253 -0.024 0.073 0.274 -0.014 0.050
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-0.001 -0.000 0.050 -0.082 0.422 0.014 -0.023 0.080
------------------------ 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 258.09487 1245.17595 -427.85573 -61.41061 -72.10637 -692.73349
Hartree 926.46119 1687.92080 427.76413 -47.19521 -47.29909 -450.23679
E(xc) -204.49985 -203.89115 -204.93717 0.03809 -0.08151 -0.59768
Local -1760.99751 -3488.60731 -593.71904 110.14195 116.14140 1119.85643
n-local 14.88971 13.59741 15.63658 -0.40743 0.10682 0.85363
augment 7.53930 6.97545 8.05083 0.02802 0.08101 0.73801
Kinetic 747.92312 728.39676 764.52207 -1.11304 3.33561 22.02441
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0561284 -2.8990402 -3.0052796 0.0817784 0.1778725 -0.0954879
in kB -4.8964597 -4.6447765 -4.8149908 0.1310234 0.2849834 -0.1529885
external PRESSURE = -4.7854090 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.181E+03 0.635E+02 0.327E+02 -.196E+03 -.724E+02 -.262E+00 0.156E+02 0.894E+01 0.942E-04 -.384E-03 -.275E-03
-.165E+03 -.511E+02 0.110E+03 0.176E+03 0.544E+02 -.118E+03 -.109E+02 -.337E+01 0.850E+01 0.106E-03 -.534E-04 -.212E-03
0.939E+02 0.543E+02 -.186E+03 -.938E+02 -.596E+02 0.205E+03 -.899E-01 0.533E+01 -.193E+02 -.848E-04 -.162E-03 0.243E-03
0.109E+03 -.146E+03 0.497E+02 -.124E+03 0.153E+03 -.617E+02 0.149E+02 -.722E+01 0.121E+02 0.149E-03 0.299E-03 -.495E-04
0.110E+03 0.139E+03 -.177E+02 -.113E+03 -.142E+03 0.177E+02 0.256E+01 0.242E+01 -.254E-01 0.423E-03 -.206E-03 -.283E-03
-.163E+03 0.842E+02 0.395E+02 0.166E+03 -.861E+02 -.397E+02 -.326E+01 0.183E+01 0.155E+00 -.535E-03 0.294E-03 -.324E-04
0.101E+03 -.960E+02 -.132E+03 -.102E+03 0.979E+02 0.134E+03 0.119E+01 -.210E+01 -.230E+01 -.410E-04 0.170E-03 0.255E-03
-.670E+02 -.154E+03 0.745E+02 0.681E+02 0.157E+03 -.754E+02 -.114E+01 -.322E+01 0.943E+00 0.371E-03 -.380E-03 -.166E-03
0.863E+01 0.398E+02 -.327E+02 -.859E+01 -.422E+02 0.347E+02 -.472E-01 0.245E+01 -.204E+01 0.229E-05 -.562E-04 0.916E-05
0.438E+02 0.167E+02 0.282E+02 -.460E+02 -.169E+02 -.302E+02 0.233E+01 0.203E+00 0.209E+01 0.140E-04 -.199E-04 -.744E-05
-.283E+02 0.239E+02 0.414E+02 0.294E+02 -.252E+02 -.442E+02 -.110E+01 0.127E+01 0.273E+01 -.255E-04 -.426E-05 -.275E-04
-.436E+02 0.133E+02 -.286E+02 0.457E+02 -.136E+02 0.310E+02 -.208E+01 0.355E+00 -.234E+01 -.173E-04 0.174E-04 0.125E-04
0.497E+02 -.178E+02 -.120E+02 -.528E+02 0.186E+02 0.119E+02 0.313E+01 -.735E+00 0.302E-01 -.125E-04 0.136E-04 0.595E-04
-.993E+01 -.249E+02 -.483E+02 0.114E+02 0.261E+02 0.509E+02 -.151E+01 -.122E+01 -.254E+01 0.470E-05 0.463E-04 0.630E-04
0.359E+00 -.142E+02 0.108E+02 0.192E+01 0.186E+02 -.119E+02 -.227E+01 -.435E+01 0.110E+01 0.399E-04 -.138E-04 0.221E-04
0.268E+01 -.272E+02 0.476E+02 -.338E+01 0.284E+02 -.506E+02 0.707E+00 -.119E+01 0.293E+01 0.270E-04 0.183E-04 -.336E-04
-.339E+02 -.380E+02 -.159E+02 0.358E+02 0.400E+02 0.176E+02 -.188E+01 -.199E+01 -.165E+01 -.296E-04 0.105E-04 -.162E-04
0.214E+02 0.820E+01 0.176E+00 -.237E+02 -.126E+02 0.903E+00 0.228E+01 0.438E+01 -.109E+01 0.619E-04 0.269E-04 0.199E-04
-----------------------------------------------------------------------------------------------
-.260E+01 -.845E+01 -.819E+01 0.178E-13 -.107E-12 -.500E-13 0.260E+01 0.843E+01 0.820E+01 0.547E-03 -.385E-03 -.418E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73961 2.15483 4.93396 -0.099612 0.095606 0.078039
5.87158 4.54315 4.27985 0.017266 -0.135688 0.007476
3.15412 3.52383 6.68715 0.033144 0.058416 -0.063722
3.64355 5.74767 5.22416 -0.049245 0.002224 0.051641
3.32961 2.15727 5.78628 -0.000683 -0.058698 -0.029097
6.12576 2.94151 4.53491 0.047707 -0.024395 -0.043265
2.97637 5.16036 6.60822 0.034962 -0.127333 0.028679
5.07591 5.96412 4.44508 0.010348 0.020996 -0.047066
3.35023 1.01120 6.73674 -0.009423 0.062023 -0.060772
2.21458 2.06201 4.79581 0.050971 -0.017805 0.079247
6.63534 2.35094 3.27003 -0.022989 -0.000688 0.007646
7.10777 2.77934 5.64419 -0.013806 0.041375 -0.001638
1.53218 5.50177 6.59310 -0.028619 0.016027 -0.019377
3.67836 5.73147 7.78636 0.002266 0.029481 0.045709
3.15196 9.17536 4.75038 0.008001 0.003620 -0.019757
4.75621 6.50663 3.10465 0.002598 0.000898 -0.077448
5.94370 6.88861 5.21662 0.027069 0.051594 0.075921
2.81404 8.52511 4.91306 -0.009954 -0.017654 -0.012217
-----------------------------------------------------------------------------------
total drift: -0.005004 -0.019988 0.003295
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3455743169 eV
energy without entropy= -91.3596491002 energy(sigma->0) = -91.35026591
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.974 0.005 4.213
2 1.233 2.983 0.004 4.220
3 1.237 2.970 0.005 4.212
4 1.237 2.971 0.005 4.214
5 0.672 0.950 0.303 1.925
6 0.670 0.953 0.308 1.931
7 0.674 0.957 0.304 1.935
8 0.673 0.960 0.310 1.942
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 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 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 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): 158.767
User time (sec): 157.951
System time (sec): 0.816
Elapsed time (sec): 158.907
Maximum memory used (kb): 892864.
Average memory used (kb): N/A
Minor page faults: 171538
Major page faults: 0
Voluntary context switches: 2134