iterations/neb0_image01_iter198_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 05:43:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.64
3 0.324 0.375 0.675- 5 1.64 7 1.65
4 0.269 0.639 0.627- 18 0.98 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.328 0.124 0.644- 5 1.48
10 0.211 0.259 0.476- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.368 0.544- 6 1.49
13 0.109 0.494 0.751- 7 1.48
14 0.325 0.542 0.861- 7 1.49
15 0.403 0.679 0.315- 8 1.49
16 0.642 0.707 0.277- 8 1.49
17 0.555 0.685 0.504- 8 1.50
18 0.357 0.677 0.611- 4 0.98
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)
0.464106350 0.256066810 0.477578250
0.556346630 0.476984150 0.351462530
0.323738670 0.374710280 0.675414420
0.268778130 0.638717930 0.627005120
0.327326660 0.251191600 0.568189630
0.596997260 0.336767790 0.426633800
0.255096440 0.513176220 0.733092110
0.538903910 0.640121120 0.361267930
0.328253070 0.123743150 0.644126750
0.210522250 0.259300410 0.476411620
0.665906650 0.250440410 0.327897350
0.683819600 0.367934680 0.543510870
0.109100400 0.494009960 0.750840680
0.324530140 0.542020370 0.861392430
0.402582430 0.678522300 0.314970750
0.641553900 0.707291610 0.276950330
0.555338410 0.685013680 0.503626690
0.357185020 0.676505350 0.610686640
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)
0.46410635 0.25606681 0.47757825
0.55634663 0.47698415 0.35146253
0.32373867 0.37471028 0.67541442
0.26877813 0.63871793 0.62700512
0.32732666 0.25119160 0.56818963
0.59699726 0.33676779 0.42663380
0.25509644 0.51317622 0.73309211
0.53890391 0.64012112 0.36126793
0.32825307 0.12374315 0.64412675
0.21052225 0.25930041 0.47641162
0.66590665 0.25044041 0.32789735
0.68381960 0.36793468 0.54351087
0.10910040 0.49400996 0.75084068
0.32453014 0.54202037 0.86139243
0.40258243 0.67852230 0.31497075
0.64155390 0.70729161 0.27695033
0.55533841 0.68501368 0.50362669
0.35718502 0.67650535 0.61068664
position of ions in cartesian coordinates (Angst):
4.64106350 2.56066810 4.77578250
5.56346630 4.76984150 3.51462530
3.23738670 3.74710280 6.75414420
2.68778130 6.38717930 6.27005120
3.27326660 2.51191600 5.68189630
5.96997260 3.36767790 4.26633800
2.55096440 5.13176220 7.33092110
5.38903910 6.40121120 3.61267930
3.28253070 1.23743150 6.44126750
2.10522250 2.59300410 4.76411620
6.65906650 2.50440410 3.27897350
6.83819600 3.67934680 5.43510870
1.09100400 4.94009960 7.50840680
3.24530140 5.42020370 8.61392430
4.02582430 6.78522300 3.14970750
6.41553900 7.07291610 2.76950330
5.55338410 6.85013680 5.03626690
3.57185020 6.76505350 6.10686640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
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) : 0.3658896E+03 (-0.1430068E+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 = 839.29931851
-Hartree energ DENC = -2633.43078969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87083983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00102698
eigenvalues EBANDS = -272.57561092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88960271 eV
energy without entropy = 365.88857572 energy(sigma->0) = 365.88926038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626448E+03 (-0.3496527E+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 = 839.29931851
-Hartree energ DENC = -2633.43078969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87083983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00201029
eigenvalues EBANDS = -635.22135563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24484130 eV
energy without entropy = 3.24283101 energy(sigma->0) = 3.24417121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9879508E+02 (-0.9844770E+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 = 839.29931851
-Hartree energ DENC = -2633.43078969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87083983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02291664
eigenvalues EBANDS = -734.03734353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55024025 eV
energy without entropy = -95.57315689 energy(sigma->0) = -95.55787913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4685858E+01 (-0.4674802E+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 = 839.29931851
-Hartree energ DENC = -2633.43078969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87083983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03133238
eigenvalues EBANDS = -738.73161770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23609869 eV
energy without entropy = -100.26743106 energy(sigma->0) = -100.24654281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9360797E-01 (-0.9355921E-01)
number of electron 49.9999895 magnetization
augmentation part 2.6713682 magnetization
Broyden mixing:
rms(total) = 0.22253E+01 rms(broyden)= 0.22243E+01
rms(prec ) = 0.27348E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2633.43078969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87083983
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03087715
eigenvalues EBANDS = -738.82477044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32970665 eV
energy without entropy = -100.36058380 energy(sigma->0) = -100.33999904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8633195E+01 (-0.3090043E+01)
number of electron 49.9999910 magnetization
augmentation part 2.1087371 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11687E+01
rms(prec ) = 0.13015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2736.33440513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64434729
PAW double counting = 3111.24503606 -3049.66052407
entropy T*S EENTRO = 0.02382320
eigenvalues EBANDS = -632.54925877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69651171 eV
energy without entropy = -91.72033491 energy(sigma->0) = -91.70445278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8111796E+00 (-0.1825233E+00)
number of electron 49.9999912 magnetization
augmentation part 2.0220425 magnetization
Broyden mixing:
rms(total) = 0.48417E+00 rms(broyden)= 0.48410E+00
rms(prec ) = 0.58915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
1.1396 1.3924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2762.51436953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74268467
PAW double counting = 4745.06117303 -4683.58922332
entropy T*S EENTRO = 0.02134572
eigenvalues EBANDS = -607.54141239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88533211 eV
energy without entropy = -90.90667784 energy(sigma->0) = -90.89244735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764345E+00 (-0.5562785E-01)
number of electron 49.9999911 magnetization
augmentation part 2.0451126 magnetization
Broyden mixing:
rms(total) = 0.16667E+00 rms(broyden)= 0.16665E+00
rms(prec ) = 0.22568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2036 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2777.40017474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98590130
PAW double counting = 5468.67480204 -5407.20520269
entropy T*S EENTRO = 0.01920696
eigenvalues EBANDS = -593.51790015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50889757 eV
energy without entropy = -90.52810454 energy(sigma->0) = -90.51529990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8187557E-01 (-0.1326973E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0484988 magnetization
Broyden mixing:
rms(total) = 0.42296E-01 rms(broyden)= 0.42273E-01
rms(prec ) = 0.83268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.3886 1.1099 1.1099 1.5240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2793.15289606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00882462
PAW double counting = 5776.74966309 -5715.33576845
entropy T*S EENTRO = 0.01819735
eigenvalues EBANDS = -578.64951225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42702200 eV
energy without entropy = -90.44521935 energy(sigma->0) = -90.43308779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4517234E-02 (-0.4679260E-02)
number of electron 49.9999912 magnetization
augmentation part 2.0373585 magnetization
Broyden mixing:
rms(total) = 0.32080E-01 rms(broyden)= 0.32066E-01
rms(prec ) = 0.53538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
2.2928 2.2928 0.9209 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2801.87330912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38211837
PAW double counting = 5815.26882734 -5753.87001724
entropy T*S EENTRO = 0.01753742
eigenvalues EBANDS = -570.28213126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42250477 eV
energy without entropy = -90.44004219 energy(sigma->0) = -90.42835058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4027190E-02 (-0.7503303E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0405879 magnetization
Broyden mixing:
rms(total) = 0.12388E-01 rms(broyden)= 0.12386E-01
rms(prec ) = 0.30635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5515
2.6645 1.9488 1.0063 1.2335 1.2281 1.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2802.55199673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31489460
PAW double counting = 5758.61389615 -5697.18020001
entropy T*S EENTRO = 0.01721186
eigenvalues EBANDS = -569.57480754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42653196 eV
energy without entropy = -90.44374382 energy(sigma->0) = -90.43226925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3468671E-02 (-0.6629871E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0446547 magnetization
Broyden mixing:
rms(total) = 0.13187E-01 rms(broyden)= 0.13177E-01
rms(prec ) = 0.23008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5088
2.6005 2.6005 0.9501 1.1228 1.1228 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2804.96667385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39033892
PAW double counting = 5760.23593995 -5698.79130062
entropy T*S EENTRO = 0.01681423
eigenvalues EBANDS = -567.24958897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43000063 eV
energy without entropy = -90.44681486 energy(sigma->0) = -90.43560537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2413518E-02 (-0.1611596E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0427492 magnetization
Broyden mixing:
rms(total) = 0.74403E-02 rms(broyden)= 0.74386E-02
rms(prec ) = 0.14475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
3.2506 2.5705 1.9479 0.9248 1.0868 1.0868 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2805.89809813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38632484
PAW double counting = 5745.01980589 -5683.57421321
entropy T*S EENTRO = 0.01675241
eigenvalues EBANDS = -566.31745565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43241415 eV
energy without entropy = -90.44916655 energy(sigma->0) = -90.43799828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3127082E-02 (-0.1429169E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0413735 magnetization
Broyden mixing:
rms(total) = 0.65961E-02 rms(broyden)= 0.65929E-02
rms(prec ) = 0.98377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7058
4.3620 2.4169 2.4169 1.1479 1.1479 1.0602 0.8862 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.31001908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41986396
PAW double counting = 5753.42823484 -5691.98277413
entropy T*S EENTRO = 0.01657612
eigenvalues EBANDS = -564.94189264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43554123 eV
energy without entropy = -90.45211735 energy(sigma->0) = -90.44106660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1690367E-02 (-0.3167186E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0404651 magnetization
Broyden mixing:
rms(total) = 0.53159E-02 rms(broyden)= 0.53150E-02
rms(prec ) = 0.75798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
4.9069 2.5322 2.4738 1.0648 1.0648 1.2019 1.0954 1.0954 0.9246 0.9246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.82290447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43444261
PAW double counting = 5757.22376802 -5695.78064638
entropy T*S EENTRO = 0.01647618
eigenvalues EBANDS = -564.44283727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43723160 eV
energy without entropy = -90.45370778 energy(sigma->0) = -90.44272366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1373568E-02 (-0.9986212E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0426210 magnetization
Broyden mixing:
rms(total) = 0.36409E-02 rms(broyden)= 0.36352E-02
rms(prec ) = 0.51225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8501
5.9853 2.8975 2.5669 1.8059 1.0197 1.0197 1.1153 1.1153 0.9784 0.9784
0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.73697941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41949194
PAW double counting = 5751.24629779 -5689.79877107
entropy T*S EENTRO = 0.01646097
eigenvalues EBANDS = -564.51957509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43860517 eV
energy without entropy = -90.45506614 energy(sigma->0) = -90.44409216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8103816E-03 (-0.1345029E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0426326 magnetization
Broyden mixing:
rms(total) = 0.32274E-02 rms(broyden)= 0.32272E-02
rms(prec ) = 0.40384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
6.4946 3.0845 2.3304 2.3304 1.0292 1.0292 1.1360 1.1360 1.0151 1.0151
0.9980 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.77987707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41703934
PAW double counting = 5751.98984896 -5690.54288032
entropy T*S EENTRO = 0.01647849
eigenvalues EBANDS = -564.47449464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43941555 eV
energy without entropy = -90.45589403 energy(sigma->0) = -90.44490838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3192337E-03 (-0.9208788E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0425060 magnetization
Broyden mixing:
rms(total) = 0.15746E-02 rms(broyden)= 0.15738E-02
rms(prec ) = 0.20214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
6.9471 3.5525 2.4359 2.4230 1.7232 1.0591 1.0591 1.1320 1.1320 0.9997
0.9997 0.8817 0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.73310277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41304069
PAW double counting = 5752.76195421 -5691.31432597
entropy T*S EENTRO = 0.01646296
eigenvalues EBANDS = -564.51823362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43973478 eV
energy without entropy = -90.45619774 energy(sigma->0) = -90.44522244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1664764E-03 (-0.7303440E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0418062 magnetization
Broyden mixing:
rms(total) = 0.88964E-03 rms(broyden)= 0.88812E-03
rms(prec ) = 0.11075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9280
7.2108 4.0170 2.6472 2.1827 1.8034 1.0446 1.0446 1.1128 1.1128 1.0954
1.0954 0.9831 0.8286 0.8137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.79466938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41756521
PAW double counting = 5756.28115158 -5694.83464097
entropy T*S EENTRO = 0.01645269
eigenvalues EBANDS = -564.46023009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43990126 eV
energy without entropy = -90.45635394 energy(sigma->0) = -90.44538549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3038444E-04 (-0.5662518E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0418023 magnetization
Broyden mixing:
rms(total) = 0.92849E-03 rms(broyden)= 0.92840E-03
rms(prec ) = 0.11255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
7.4838 4.0811 2.5973 2.2120 2.2120 1.0810 1.0810 1.1421 1.1421 1.2222
1.2222 1.0174 0.9111 0.8430 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.78969473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41736352
PAW double counting = 5755.89827133 -5694.45183650
entropy T*S EENTRO = 0.01646344
eigenvalues EBANDS = -564.46496841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43993164 eV
energy without entropy = -90.45639509 energy(sigma->0) = -90.44541946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3849600E-04 (-0.7257004E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0418366 magnetization
Broyden mixing:
rms(total) = 0.62719E-03 rms(broyden)= 0.62710E-03
rms(prec ) = 0.79504E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9256
7.5510 4.3159 2.7514 2.7514 2.0904 1.0735 1.0735 1.3413 1.0770 1.0770
1.1364 1.1364 0.9162 0.8663 0.8663 0.7859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.78115216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41721553
PAW double counting = 5754.62580767 -5693.17942660
entropy T*S EENTRO = 0.01647163
eigenvalues EBANDS = -564.47335593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43997014 eV
energy without entropy = -90.45644177 energy(sigma->0) = -90.44546068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8265713E-05 (-0.5364757E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0418366 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.29931851
-Hartree energ DENC = -2807.76757949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41644092
PAW double counting = 5754.16796521 -5692.72135710
entropy T*S EENTRO = 0.01646312
eigenvalues EBANDS = -564.48638077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43997840 eV
energy without entropy = -90.45644152 energy(sigma->0) = -90.44546611
--------------------------------------------------------------------------------------------------------
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 -79.6993 2 -79.7536 3 -79.6667 4 -79.6259 5 -93.0942
6 -93.1168 7 -92.9678 8 -92.9055 9 -39.6364 10 -39.6313
11 -39.6654 12 -39.6479 13 -39.6365 14 -39.5822 15 -39.7933
16 -39.8517 17 -39.9674 18 -43.8635
E-fermi : -5.8104 XC(G=0): -2.6568 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2145 2.00000
2 -24.0291 2.00000
3 -23.6960 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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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
13.682 -16.765 -0.037 -0.019 0.001 0.047 0.024 -0.001
-16.765 20.571 0.047 0.024 -0.001 -0.060 -0.031 0.002
-0.037 0.047 -10.246 0.016 -0.039 12.656 -0.021 0.052
-0.019 0.024 0.016 -10.257 0.066 -0.021 12.671 -0.088
0.001 -0.001 -0.039 0.066 -10.346 0.052 -0.088 12.790
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0.024 -0.031 -0.021 12.671 -0.088 0.028 -15.572 0.118
-0.001 0.002 0.052 -0.088 12.790 -0.070 0.118 -15.732
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.064 -0.003 0.052 0.026 -0.001
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0.129 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053
0.064 0.061 -0.031 2.301 -0.132 -0.021 0.294 -0.090
-0.003 -0.004 0.079 -0.132 2.469 0.053 -0.090 0.413
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-0.001 -0.001 0.053 -0.090 0.413 0.015 -0.025 0.078
------------------------ 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 -6.17903 867.99999 -22.52368 -46.54411 -69.76702 -602.97182
Hartree 721.00908 1321.16521 765.58659 -49.12349 -36.18692 -426.00994
E(xc) -204.14768 -203.64697 -204.44288 0.05519 -0.06922 -0.37543
Local -1288.36075 -2747.88465 -1336.85077 102.12405 101.48009 1012.84581
n-local 17.06173 16.60929 16.19162 0.45285 -0.69305 -0.30550
augment 6.82882 6.76943 8.13052 -0.48773 0.31530 0.67390
Kinetic 743.25437 728.83562 763.50665 -6.37770 4.89360 16.14745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0004003 -2.6190316 -2.8689068 0.0990683 -0.0272261 0.0044788
in kB -4.8071733 -4.1961531 -4.5964974 0.1587251 -0.0436210 0.0071758
external PRESSURE = -4.5332746 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.166E+03 0.560E+02 0.274E+02 -.181E+03 -.637E+02 -.535E+00 0.152E+02 0.780E+01 -.202E-03 -.638E-03 0.135E-03
-.539E+02 -.355E+02 0.142E+03 0.495E+02 0.301E+02 -.159E+03 0.439E+01 0.533E+01 0.170E+02 0.453E-03 0.318E-04 -.123E-02
0.135E+02 0.564E+02 -.133E+03 -.105E+01 -.585E+02 0.144E+03 -.124E+02 0.222E+01 -.106E+02 0.374E-04 -.221E-03 0.458E-03
0.103E+03 -.164E+03 0.249E+02 -.137E+03 0.174E+03 -.392E+02 0.339E+02 -.937E+01 0.143E+02 -.118E-02 0.873E-03 0.244E-03
0.107E+03 0.135E+03 0.141E+01 -.110E+03 -.137E+03 -.157E+01 0.296E+01 0.230E+01 0.762E-01 -.394E-03 -.311E-03 0.411E-03
-.156E+03 0.654E+02 0.157E+02 0.160E+03 -.666E+02 -.150E+02 -.364E+01 0.116E+01 -.755E+00 0.158E-03 0.724E-03 -.515E-03
0.836E+02 -.293E+02 -.143E+03 -.851E+02 0.308E+02 0.145E+03 0.157E+01 -.161E+01 -.263E+01 -.195E-03 0.896E-03 -.353E-03
-.201E+02 -.145E+03 0.394E+02 0.196E+02 0.148E+03 -.394E+02 0.496E+00 -.306E+01 0.788E-01 0.202E-03 -.611E-03 -.331E-03
0.854E+01 0.444E+02 -.233E+02 -.851E+01 -.472E+02 0.249E+02 -.176E-01 0.275E+01 -.164E+01 -.726E-04 -.150E-03 0.101E-03
0.441E+02 0.134E+02 0.277E+02 -.466E+02 -.132E+02 -.297E+02 0.248E+01 -.165E+00 0.196E+01 -.114E-03 -.473E-04 0.412E-04
-.323E+02 0.303E+02 0.309E+02 0.339E+02 -.322E+02 -.331E+02 -.150E+01 0.188E+01 0.216E+01 0.835E-04 -.810E-04 -.146E-03
-.418E+02 -.361E+00 -.308E+02 0.436E+02 0.103E+01 0.333E+02 -.184E+01 -.643E+00 -.247E+01 0.127E-03 0.309E-04 0.130E-03
0.482E+02 0.166E+01 -.187E+02 -.514E+02 -.206E+01 0.190E+02 0.316E+01 0.400E+00 -.391E+00 -.905E-04 0.509E-04 0.259E-04
-.104E+02 -.123E+02 -.462E+02 0.119E+02 0.129E+02 0.489E+02 -.147E+01 -.605E+00 -.274E+01 0.151E-04 0.831E-04 0.988E-04
0.290E+02 -.237E+02 0.233E+02 -.319E+02 0.245E+02 -.243E+02 0.288E+01 -.804E+00 0.976E+00 -.591E-04 0.489E-04 -.827E-04
-.276E+02 -.270E+02 0.247E+02 0.298E+02 0.284E+02 -.265E+02 -.216E+01 -.142E+01 0.179E+01 0.618E-04 0.552E-04 -.113E-03
-.175E+02 -.285E+02 -.249E+02 0.179E+02 0.294E+02 0.277E+02 -.410E+00 -.908E+00 -.280E+01 0.280E-04 0.959E-04 0.119E-03
-.707E+02 -.561E+02 0.974E+01 0.779E+02 0.594E+02 -.112E+02 -.727E+01 -.333E+01 0.153E+01 -.747E-03 -.171E-03 0.188E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.933E+01 -.237E+02 0.142E-13 0.355E-13 0.160E-13 0.206E+02 0.934E+01 0.237E+02 -.189E-02 0.659E-03 -.816E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64106 2.56067 4.77578 -0.069688 -0.014157 0.034319
5.56347 4.76984 3.51463 0.008646 -0.038923 -0.014473
3.23739 3.74710 6.75414 -0.014566 0.126192 0.094627
2.68778 6.38718 6.27005 0.150679 0.111986 -0.071073
3.27327 2.51192 5.68190 0.020263 -0.075917 -0.078555
5.96997 3.36768 4.26634 0.058570 0.017232 -0.017484
2.55096 5.13176 7.33092 0.032912 -0.122086 0.011137
5.38904 6.40121 3.61268 -0.070635 0.062984 -0.019766
3.28253 1.23743 6.44127 0.007327 -0.052249 0.023393
2.10522 2.59300 4.76412 -0.039425 0.012990 -0.018492
6.65907 2.50440 3.27897 0.010205 -0.021775 -0.038018
6.83820 3.67935 5.43511 0.012669 0.022308 0.040276
1.09100 4.94010 7.50841 -0.041448 -0.002480 -0.017578
3.24530 5.42020 8.61392 0.023614 0.016988 0.024223
4.02582 6.78522 3.14971 0.007848 -0.014698 -0.007827
6.41554 7.07292 2.76950 0.035577 0.006071 0.011512
5.55338 6.85014 5.03627 -0.001657 0.009824 0.007637
3.57185 6.76505 6.10687 -0.130892 -0.044291 0.036142
-----------------------------------------------------------------------------------
total drift: 0.015247 0.003902 -0.001643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4399784037 eV
energy without entropy= -90.4564415204 energy(sigma->0) = -90.44546611
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.219
2 1.234 2.976 0.005 4.214
3 1.235 2.977 0.005 4.216
4 1.246 2.944 0.010 4.200
5 0.671 0.960 0.311 1.942
6 0.671 0.960 0.311 1.942
7 0.675 0.962 0.301 1.938
8 0.687 0.979 0.206 1.872
9 0.153 0.001 0.000 0.153
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 155.745
User time (sec): 154.841
System time (sec): 0.904
Elapsed time (sec): 155.924
Maximum memory used (kb): 886184.
Average memory used (kb): N/A
Minor page faults: 174774
Major page faults: 0
Voluntary context switches: 2734