./iterations/neb0_image09_iter161_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 03:59:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.567 0.453 0.400- 8 1.65 6 1.65
3 0.324 0.350 0.678- 5 1.65 7 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.541 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.901 0.423- 18 0.76
16 0.473 0.678 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.291 0.855 0.476- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471957560 0.217202320 0.493998160
0.566871290 0.452624060 0.400310180
0.323821140 0.349586020 0.678036820
0.374181720 0.578979010 0.542024810
0.333819150 0.215589620 0.583067850
0.605377720 0.298688450 0.444612900
0.298946370 0.512345500 0.672949160
0.509351870 0.597839920 0.451929770
0.336078310 0.096712340 0.671978400
0.218473370 0.213047170 0.488959340
0.659511590 0.229171490 0.325226020
0.704257000 0.302744530 0.556277170
0.153732220 0.540531870 0.658084110
0.355062300 0.568971130 0.798507200
0.320043300 0.901002650 0.423049360
0.473335610 0.677746060 0.331693640
0.614413340 0.664913550 0.534156260
0.290852270 0.854822240 0.476196590
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)
0.47195756 0.21720232 0.49399816
0.56687129 0.45262406 0.40031018
0.32382114 0.34958602 0.67803682
0.37418172 0.57897901 0.54202481
0.33381915 0.21558962 0.58306785
0.60537772 0.29868845 0.44461290
0.29894637 0.51234550 0.67294916
0.50935187 0.59783992 0.45192977
0.33607831 0.09671234 0.67197840
0.21847337 0.21304717 0.48895934
0.65951159 0.22917149 0.32522602
0.70425700 0.30274453 0.55627717
0.15373222 0.54053187 0.65808411
0.35506230 0.56897113 0.79850720
0.32004330 0.90100265 0.42304936
0.47333561 0.67774606 0.33169364
0.61441334 0.66491355 0.53415626
0.29085227 0.85482224 0.47619659
position of ions in cartesian coordinates (Angst):
4.71957560 2.17202320 4.93998160
5.66871290 4.52624060 4.00310180
3.23821140 3.49586020 6.78036820
3.74181720 5.78979010 5.42024810
3.33819150 2.15589620 5.83067850
6.05377720 2.98688450 4.44612900
2.98946370 5.12345500 6.72949160
5.09351870 5.97839920 4.51929770
3.36078310 0.96712340 6.71978400
2.18473370 2.13047170 4.88959340
6.59511590 2.29171490 3.25226020
7.04257000 3.02744530 5.56277170
1.53732220 5.40531870 6.58084110
3.55062300 5.68971130 7.98507200
3.20043300 9.01002650 4.23049360
4.73335610 6.77746060 3.31693640
6.14413340 6.64913550 5.34156260
2.90852270 8.54822240 4.76196590
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740488E+03 (-0.1427889E+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 = 1069.36446017
-Hartree energ DENC = -2861.20585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04323677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01898891
eigenvalues EBANDS = -266.89682890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.04881528 eV
energy without entropy = 374.02982637 energy(sigma->0) = 374.04248564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707624E+03 (-0.3579646E+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 = 1069.36446017
-Hartree energ DENC = -2861.20585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04323677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145668
eigenvalues EBANDS = -637.64172428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28638767 eV
energy without entropy = 3.28493100 energy(sigma->0) = 3.28590211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9977742E+02 (-0.9944628E+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 = 1069.36446017
-Hartree energ DENC = -2861.20585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04323677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433767
eigenvalues EBANDS = -737.43202926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49103632 eV
energy without entropy = -96.50537398 energy(sigma->0) = -96.49581554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4725601E+01 (-0.4714528E+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 = 1069.36446017
-Hartree energ DENC = -2861.20585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04323677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800167
eigenvalues EBANDS = -742.16129423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21663729 eV
energy without entropy = -101.23463895 energy(sigma->0) = -101.22263784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9439230E-01 (-0.9435091E-01)
number of electron 49.9999980 magnetization
augmentation part 2.6994144 magnetization
Broyden mixing:
rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01
rms(prec ) = 0.27692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -2861.20585966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04323677
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01766310
eigenvalues EBANDS = -742.25534796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31102958 eV
energy without entropy = -101.32869268 energy(sigma->0) = -101.31691728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8649190E+01 (-0.3091915E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1311315 magnetization
Broyden mixing:
rms(total) = 0.11886E+01 rms(broyden)= 0.11882E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -2963.12469046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87190782
PAW double counting = 3153.85502178 -3092.24474478
entropy T*S EENTRO = 0.01736898
eigenvalues EBANDS = -637.03631452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66183983 eV
energy without entropy = -92.67920881 energy(sigma->0) = -92.66762949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8589702E+00 (-0.1722721E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0448653 magnetization
Broyden mixing:
rms(total) = 0.47905E+00 rms(broyden)= 0.47898E+00
rms(prec ) = 0.58269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
1.1157 1.4346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -2989.44451079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04483428
PAW double counting = 4866.03811135 -4804.55198997
entropy T*S EENTRO = 0.01524411
eigenvalues EBANDS = -611.90416995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80286960 eV
energy without entropy = -91.81811371 energy(sigma->0) = -91.80795097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3739878E+00 (-0.5409270E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0639618 magnetization
Broyden mixing:
rms(total) = 0.16320E+00 rms(broyden)= 0.16319E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1959 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3004.96977476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33993266
PAW double counting = 5631.30106056 -5569.82561156
entropy T*S EENTRO = 0.01392611
eigenvalues EBANDS = -597.28802615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42888177 eV
energy without entropy = -91.44280788 energy(sigma->0) = -91.43352381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8201127E-01 (-0.1316905E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0661004 magnetization
Broyden mixing:
rms(total) = 0.42202E-01 rms(broyden)= 0.42181E-01
rms(prec ) = 0.85195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
2.4271 1.0965 1.0965 1.6629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3020.74856310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34554384
PAW double counting = 5934.12751864 -5872.70526219
entropy T*S EENTRO = 0.01385867
eigenvalues EBANDS = -582.37957772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34687050 eV
energy without entropy = -91.36072917 energy(sigma->0) = -91.35149006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8357633E-02 (-0.4324516E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0556385 magnetization
Broyden mixing:
rms(total) = 0.29767E-01 rms(broyden)= 0.29755E-01
rms(prec ) = 0.53020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6439
2.4793 2.4793 0.9473 1.1568 1.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3030.42678019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72536011
PAW double counting = 5947.00052395 -5885.59313451
entropy T*S EENTRO = 0.01419598
eigenvalues EBANDS = -573.05828957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33851287 eV
energy without entropy = -91.35270885 energy(sigma->0) = -91.34324486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4282613E-02 (-0.1166955E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0623644 magnetization
Broyden mixing:
rms(total) = 0.13453E-01 rms(broyden)= 0.13445E-01
rms(prec ) = 0.29355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
2.7817 1.9216 1.9216 0.9536 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3031.86365768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64469730
PAW double counting = 5868.84905710 -5807.39653204
entropy T*S EENTRO = 0.01417520
eigenvalues EBANDS = -571.59014672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34279548 eV
energy without entropy = -91.35697068 energy(sigma->0) = -91.34752055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3146538E-02 (-0.2734495E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0626215 magnetization
Broyden mixing:
rms(total) = 0.10106E-01 rms(broyden)= 0.10105E-01
rms(prec ) = 0.18682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7711
3.5799 2.5419 2.0116 0.9887 0.9887 1.1435 1.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3034.82479964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74293376
PAW double counting = 5885.71046613 -5824.25488251
entropy T*S EENTRO = 0.01412123
eigenvalues EBANDS = -568.73339235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34594202 eV
energy without entropy = -91.36006325 energy(sigma->0) = -91.35064910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3551548E-02 (-0.1113192E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0611859 magnetization
Broyden mixing:
rms(total) = 0.47543E-02 rms(broyden)= 0.47527E-02
rms(prec ) = 0.92934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
4.0800 2.4744 2.2062 0.9419 1.3157 1.1493 1.1802 1.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3036.34477851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75104115
PAW double counting = 5881.79954427 -5820.34242101
entropy T*S EENTRO = 0.01416016
eigenvalues EBANDS = -567.22665099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34949357 eV
energy without entropy = -91.36365373 energy(sigma->0) = -91.35421362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3479078E-02 (-0.8255819E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0602882 magnetization
Broyden mixing:
rms(total) = 0.35844E-02 rms(broyden)= 0.35816E-02
rms(prec ) = 0.58910E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8802
5.3229 2.6451 2.2951 1.4359 0.9143 1.0721 1.0721 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.03780868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76095768
PAW double counting = 5889.79394577 -5828.33942482
entropy T*S EENTRO = 0.01423787
eigenvalues EBANDS = -566.54449183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35297265 eV
energy without entropy = -91.36721052 energy(sigma->0) = -91.35771860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1183511E-02 (-0.1581293E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0598752 magnetization
Broyden mixing:
rms(total) = 0.34056E-02 rms(broyden)= 0.34051E-02
rms(prec ) = 0.49078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9416
6.0459 2.7669 2.3341 1.8711 0.9440 0.9440 1.1129 1.1129 1.1422 1.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.21977430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76464881
PAW double counting = 5891.57639336 -5830.12291078
entropy T*S EENTRO = 0.01421099
eigenvalues EBANDS = -566.36633559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35415616 eV
energy without entropy = -91.36836715 energy(sigma->0) = -91.35889315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1389923E-02 (-0.2963249E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0607447 magnetization
Broyden mixing:
rms(total) = 0.14671E-02 rms(broyden)= 0.14644E-02
rms(prec ) = 0.23143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
6.9267 3.2353 2.5462 1.9920 1.2908 1.1593 1.1593 0.9544 0.9544 1.0236
1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.11940437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75355906
PAW double counting = 5886.73281180 -5825.27727901
entropy T*S EENTRO = 0.01417884
eigenvalues EBANDS = -566.45902377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35554608 eV
energy without entropy = -91.36972493 energy(sigma->0) = -91.36027236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5063129E-03 (-0.6483672E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0610280 magnetization
Broyden mixing:
rms(total) = 0.12960E-02 rms(broyden)= 0.12956E-02
rms(prec ) = 0.17073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0006
7.0841 3.3735 2.5474 2.2297 1.5580 1.0422 1.0422 1.1315 1.1315 0.9084
0.9791 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.08381319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75075368
PAW double counting = 5886.22012611 -5824.76430336
entropy T*S EENTRO = 0.01419297
eigenvalues EBANDS = -566.49261996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35605239 eV
energy without entropy = -91.37024536 energy(sigma->0) = -91.36078338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2277252E-03 (-0.4007642E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0608979 magnetization
Broyden mixing:
rms(total) = 0.87592E-03 rms(broyden)= 0.87536E-03
rms(prec ) = 0.11045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0174
7.2413 3.9748 2.6177 2.3987 1.7354 0.9921 0.9921 1.1516 1.1516 1.0716
1.0716 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.06030387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74956527
PAW double counting = 5885.95188088 -5824.49613502
entropy T*S EENTRO = 0.01420339
eigenvalues EBANDS = -566.51510213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35628012 eV
energy without entropy = -91.37048350 energy(sigma->0) = -91.36101458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8259257E-04 (-0.8781126E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0607490 magnetization
Broyden mixing:
rms(total) = 0.45894E-03 rms(broyden)= 0.45880E-03
rms(prec ) = 0.60339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0542
7.6323 4.4360 2.7814 2.4003 1.9007 1.0293 1.0293 0.9525 1.0197 1.0197
1.1188 1.1188 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.07166156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75050656
PAW double counting = 5886.72382133 -5825.26842025
entropy T*S EENTRO = 0.01420248
eigenvalues EBANDS = -566.50442263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35636271 eV
energy without entropy = -91.37056519 energy(sigma->0) = -91.36109687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3635665E-04 (-0.6464878E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0606472 magnetization
Broyden mixing:
rms(total) = 0.18449E-03 rms(broyden)= 0.18416E-03
rms(prec ) = 0.26256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.7964 4.6060 2.6478 2.6478 1.9992 1.7197 1.0290 1.0290 1.1593 1.1593
1.0700 1.0700 0.9174 0.9473 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.07843697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75121272
PAW double counting = 5886.99935444 -5825.54410891
entropy T*S EENTRO = 0.01419746
eigenvalues EBANDS = -566.49822917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35639907 eV
energy without entropy = -91.37059653 energy(sigma->0) = -91.36113156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1862095E-04 (-0.3765225E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0606792 magnetization
Broyden mixing:
rms(total) = 0.20831E-03 rms(broyden)= 0.20819E-03
rms(prec ) = 0.26308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0388
7.9422 4.8828 2.8228 2.8228 2.1839 1.8008 1.0284 1.0284 1.1416 1.1416
1.0116 1.0116 0.9065 0.9065 0.9944 0.9944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.07108760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75083744
PAW double counting = 5886.85473707 -5825.39941745
entropy T*S EENTRO = 0.01419513
eigenvalues EBANDS = -566.50529364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35641769 eV
energy without entropy = -91.37061281 energy(sigma->0) = -91.36114940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3655241E-05 (-0.7423178E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0606792 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.36446017
-Hartree energ DENC = -3037.07075927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75082209
PAW double counting = 5886.84162014 -5825.38628695
entropy T*S EENTRO = 0.01419608
eigenvalues EBANDS = -566.50562479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35642134 eV
energy without entropy = -91.37061742 energy(sigma->0) = -91.36115337
--------------------------------------------------------------------------------------------------------
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 -79.6903 2 -79.6726 3 -79.7433 4 -79.7674 5 -93.1454
6 -93.1281 7 -93.2158 8 -93.1173 9 -39.6954 10 -39.6527
11 -39.6824 12 -39.6381 13 -39.7395 14 -39.7501 15 -40.3486
16 -39.6339 17 -39.6114 18 -40.3542
E-fermi : -5.7184 XC(G=0): -2.6017 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3214 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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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
13.681 -16.763 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.763 20.569 0.049 0.024 -0.002 -0.061 -0.031 0.003
-0.038 0.049 -10.246 0.013 -0.038 12.656 -0.018 0.051
-0.019 0.024 0.013 -10.253 0.065 -0.018 12.665 -0.087
0.002 -0.002 -0.038 0.065 -10.346 0.051 -0.087 12.790
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0.024 -0.031 -0.018 12.665 -0.087 0.024 -15.565 0.117
-0.002 0.003 0.051 -0.087 12.790 -0.068 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.134 0.065 -0.005 0.054 0.026 -0.002
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0.134 0.124 2.263 -0.031 0.075 0.276 -0.019 0.052
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-0.002 -0.001 0.052 -0.088 0.414 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 105.63700 1219.78528 -256.05993 -45.87384 -48.90179 -738.27465
Hartree 807.64467 1674.56153 554.86434 -38.20385 -31.04623 -476.31254
E(xc) -204.52906 -203.94858 -204.67586 0.02314 -0.11782 -0.67163
Local -1492.77656 -3453.77938 -885.76736 85.39363 75.88137 1188.62101
n-local 15.19524 14.35039 14.99122 -0.35279 0.36923 0.95214
augment 7.62656 6.98402 7.91437 0.01938 0.06710 0.80056
Kinetic 750.79095 731.39728 757.78150 -1.02980 4.12621 24.71042
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8781438 -3.1164131 -3.4186767 -0.0241226 0.3780638 -0.1746859
in kB -4.6112968 -4.9930464 -5.4773262 -0.0386487 0.6057253 -0.2798777
external PRESSURE = -5.0272231 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.183E+03 0.580E+02 0.351E+02 -.199E+03 -.658E+02 -.718E+00 0.156E+02 0.788E+01 0.156E-03 0.125E-03 0.122E-03
-.124E+03 -.439E+02 0.167E+03 0.128E+03 0.454E+02 -.186E+03 -.358E+01 -.156E+01 0.190E+02 0.191E-03 0.268E-03 -.476E-03
0.793E+02 0.575E+02 -.191E+03 -.763E+02 -.631E+02 0.211E+03 -.299E+01 0.569E+01 -.195E+02 -.131E-03 0.333E-04 0.553E-03
0.906E+02 -.155E+03 0.144E+02 -.103E+03 0.164E+03 -.219E+02 0.124E+02 -.922E+01 0.785E+01 -.200E-04 0.260E-03 0.539E-04
0.113E+03 0.141E+03 -.188E+02 -.115E+03 -.143E+03 0.186E+02 0.268E+01 0.220E+01 0.133E+00 -.807E-03 0.229E-03 0.774E-03
-.168E+03 0.790E+02 0.400E+02 0.171E+03 -.802E+02 -.399E+02 -.320E+01 0.136E+01 -.165E+00 0.651E-03 0.881E-03 -.418E-03
0.107E+03 -.917E+02 -.130E+03 -.109E+03 0.933E+02 0.132E+03 0.197E+01 -.156E+01 -.250E+01 0.151E-03 -.195E-03 -.174E-04
-.772E+02 -.155E+03 0.590E+02 0.788E+02 0.158E+03 -.594E+02 -.136E+01 -.290E+01 0.297E+00 -.184E-04 -.327E-03 -.702E-04
0.880E+01 0.411E+02 -.306E+02 -.874E+01 -.437E+02 0.325E+02 -.515E-01 0.258E+01 -.192E+01 -.579E-04 -.530E-04 0.634E-04
0.455E+02 0.155E+02 0.266E+02 -.479E+02 -.156E+02 -.286E+02 0.245E+01 0.604E-01 0.201E+01 -.743E-04 -.260E-05 0.262E-04
-.294E+02 0.261E+02 0.392E+02 0.306E+02 -.276E+02 -.418E+02 -.117E+01 0.151E+01 0.260E+01 0.564E-04 0.108E-04 -.710E-04
-.455E+02 0.814E+01 -.283E+02 0.475E+02 -.806E+01 0.306E+02 -.208E+01 -.759E-01 -.234E+01 0.646E-04 0.435E-04 0.221E-04
0.509E+02 -.162E+02 -.842E+01 -.540E+02 0.168E+02 0.810E+01 0.312E+01 -.605E+00 0.326E+00 0.437E-05 -.810E-05 0.399E-04
-.583E+01 -.240E+02 -.485E+02 0.703E+01 0.252E+02 0.512E+02 -.120E+01 -.121E+01 -.270E+01 0.530E-05 0.966E-05 0.267E-04
0.175E+01 -.130E+02 0.236E+02 -.258E-01 0.157E+02 -.268E+02 -.187E+01 -.295E+01 0.343E+01 0.134E-04 -.380E-04 0.450E-04
0.268E+01 -.325E+02 0.423E+02 -.343E+01 0.341E+02 -.448E+02 0.782E+00 -.172E+01 0.259E+01 0.239E-04 0.106E-04 -.194E-04
-.394E+02 -.326E+02 -.186E+02 0.416E+02 0.340E+02 0.203E+02 -.221E+01 -.141E+01 -.172E+01 -.310E-04 -.626E-05 -.117E-04
0.199E+02 0.335E+01 -.797E+01 -.216E+02 -.610E+01 0.111E+02 0.188E+01 0.298E+01 -.340E+01 0.509E-04 0.189E-04 0.151E-05
-----------------------------------------------------------------------------------------------
-.483E+01 -.877E+01 -.118E+02 -.497E-13 -.178E-14 -.355E-14 0.481E+01 0.876E+01 0.118E+02 0.227E-03 0.126E-02 0.645E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71958 2.17202 4.93998 -0.077355 -0.067373 0.057222
5.66871 4.52624 4.00310 0.019188 -0.075194 0.035507
3.23821 3.49586 6.78037 -0.007623 0.112837 0.033431
3.74182 5.78979 5.42025 -0.294911 -0.105801 0.306325
3.33819 2.15590 5.83068 0.054087 -0.037450 -0.074651
6.05378 2.98688 4.44613 0.006721 0.086169 -0.049574
2.98946 5.12346 6.72949 0.086112 0.004004 -0.156404
5.09352 5.97840 4.51930 0.248881 0.085003 -0.166342
3.36078 0.96712 6.71978 0.005790 0.024107 0.011664
2.18473 2.13047 4.88959 -0.016364 -0.021366 -0.003066
6.59512 2.29171 3.25226 0.000126 0.008252 -0.005093
7.04257 3.02745 5.56277 -0.009313 0.012046 -0.013711
1.53732 5.40532 6.58084 -0.000605 0.004399 0.012087
3.55062 5.68971 7.98507 -0.000952 0.010695 -0.019110
3.20043 9.01003 4.23049 -0.145265 -0.198248 0.246001
4.73336 6.77746 3.31694 0.031887 -0.065029 0.054551
6.14413 6.64914 5.34156 -0.029847 -0.010826 -0.014659
2.90852 8.54822 4.76197 0.129444 0.233775 -0.254176
-----------------------------------------------------------------------------------
total drift: -0.015131 -0.012170 0.016937
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3564213443 eV
energy without entropy= -91.3706174223 energy(sigma->0) = -91.36115337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.236 2.971 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.673 0.956 0.305 1.933
6 0.671 0.956 0.306 1.933
7 0.673 0.952 0.301 1.926
8 0.672 0.958 0.309 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.155 0.001 0.000 0.156
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.322
User time (sec): 158.434
System time (sec): 0.888
Elapsed time (sec): 159.463
Maximum memory used (kb): 889372.
Average memory used (kb): N/A
Minor page faults: 171401
Major page faults: 0
Voluntary context switches: 2827