iterations/neb0_image09_iter207_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 06:09:09
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 0.216 0.494- 5 1.64 6 1.64
2 0.570 0.452 0.402- 6 1.64 8 1.65
3 0.323 0.349 0.677- 7 1.65 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.65 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.300 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.799- 7 1.49
15 0.317 0.910 0.429- 18 0.75
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.284 0.857 0.471- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472058140 0.215581820 0.493873060
0.569751120 0.451813360 0.402423640
0.322805420 0.349125680 0.676842450
0.375369820 0.578371260 0.543469920
0.333245240 0.214960580 0.581626800
0.606006000 0.297176130 0.444786020
0.299784870 0.512031540 0.673250200
0.511354050 0.597165820 0.452662690
0.334801950 0.096611410 0.671170720
0.218405860 0.212184040 0.486644930
0.659352200 0.228923400 0.324255940
0.705219500 0.300167850 0.556115630
0.154658410 0.542187570 0.659381810
0.357178390 0.568036300 0.798649920
0.317431490 0.910405500 0.429324770
0.474040530 0.674227980 0.331492100
0.615074050 0.666448190 0.534453550
0.283549070 0.857099520 0.470633510
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)
0.47205814 0.21558182 0.49387306
0.56975112 0.45181336 0.40242364
0.32280542 0.34912568 0.67684245
0.37536982 0.57837126 0.54346992
0.33324524 0.21496058 0.58162680
0.60600600 0.29717613 0.44478602
0.29978487 0.51203154 0.67325020
0.51135405 0.59716582 0.45266269
0.33480195 0.09661141 0.67117072
0.21840586 0.21218404 0.48664493
0.65935220 0.22892340 0.32425594
0.70521950 0.30016785 0.55611563
0.15465841 0.54218757 0.65938181
0.35717839 0.56803630 0.79864992
0.31743149 0.91040550 0.42932477
0.47404053 0.67422798 0.33149210
0.61507405 0.66644819 0.53445355
0.28354907 0.85709952 0.47063351
position of ions in cartesian coordinates (Angst):
4.72058140 2.15581820 4.93873060
5.69751120 4.51813360 4.02423640
3.22805420 3.49125680 6.76842450
3.75369820 5.78371260 5.43469920
3.33245240 2.14960580 5.81626800
6.06006000 2.97176130 4.44786020
2.99784870 5.12031540 6.73250200
5.11354050 5.97165820 4.52662690
3.34801950 0.96611410 6.71170720
2.18405860 2.12184040 4.86644930
6.59352200 2.28923400 3.24255940
7.05219500 3.00167850 5.56115630
1.54658410 5.42187570 6.59381810
3.57178390 5.68036300 7.98649920
3.17431490 9.10405500 4.29324770
4.74040530 6.74227980 3.31492100
6.15074050 6.66448190 5.34453550
2.83549070 8.57099520 4.70633510
--------------------------------------------------------------------------------------------------------
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 1339
Maximum index for augmentation-charges 4065 (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) : 0.3738698E+03 (-0.1427937E+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 = 1065.46963977
-Hartree energ DENC = -2857.30175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03319302
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01997114
eigenvalues EBANDS = -267.07610662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.86976333 eV
energy without entropy = 373.84979219 energy(sigma->0) = 373.86310629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3706196E+03 (-0.3579950E+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 = 1065.46963977
-Hartree energ DENC = -2857.30175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03319302
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148188
eigenvalues EBANDS = -637.67722482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25015587 eV
energy without entropy = 3.24867399 energy(sigma->0) = 3.24966191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9996348E+02 (-0.9963339E+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 = 1065.46963977
-Hartree energ DENC = -2857.30175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03319302
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444519
eigenvalues EBANDS = -737.65366530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71332130 eV
energy without entropy = -96.72776649 energy(sigma->0) = -96.71813636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534178E+01 (-0.4523573E+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 = 1065.46963977
-Hartree energ DENC = -2857.30175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03319302
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01797906
eigenvalues EBANDS = -742.19137737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24749950 eV
energy without entropy = -101.26547855 energy(sigma->0) = -101.25349252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8903882E-01 (-0.8899702E-01)
number of electron 49.9999961 magnetization
augmentation part 2.7006562 magnetization
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01
rms(prec ) = 0.27707E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -2857.30175197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03319302
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01762476
eigenvalues EBANDS = -742.28006189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33653832 eV
energy without entropy = -101.35416308 energy(sigma->0) = -101.34241324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8663041E+01 (-0.3100228E+01)
number of electron 49.9999966 magnetization
augmentation part 2.1310700 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.13209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
1.1870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -2959.27879667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87196599
PAW double counting = 3152.73687957 -3091.12781185
entropy T*S EENTRO = 0.01769455
eigenvalues EBANDS = -636.99821980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67349725 eV
energy without entropy = -92.69119180 energy(sigma->0) = -92.67939543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8638774E+00 (-0.1716748E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0456873 magnetization
Broyden mixing:
rms(total) = 0.47927E+00 rms(broyden)= 0.47920E+00
rms(prec ) = 0.58292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1135 1.4382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -2985.50080752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04432404
PAW double counting = 4860.68171276 -4799.19493404
entropy T*S EENTRO = 0.01550641
eigenvalues EBANDS = -611.96021245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80961983 eV
energy without entropy = -91.82512624 energy(sigma->0) = -91.81478863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750791E+00 (-0.5435490E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0644678 magnetization
Broyden mixing:
rms(total) = 0.16255E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4722
2.1946 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3001.09713534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.34881014
PAW double counting = 5628.51056165 -5567.03560910
entropy T*S EENTRO = 0.01416012
eigenvalues EBANDS = -597.28011918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43454073 eV
energy without entropy = -91.44870085 energy(sigma->0) = -91.43926077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8110886E-01 (-0.1312920E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0666242 magnetization
Broyden mixing:
rms(total) = 0.42224E-01 rms(broyden)= 0.42203E-01
rms(prec ) = 0.84912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4324 1.0961 1.0961 1.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3016.81365063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35284537
PAW double counting = 5928.62586219 -5867.20390883
entropy T*S EENTRO = 0.01412485
eigenvalues EBANDS = -582.43349578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35343187 eV
energy without entropy = -91.36755672 energy(sigma->0) = -91.35814015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8189200E-02 (-0.4407489E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0560575 magnetization
Broyden mixing:
rms(total) = 0.29939E-01 rms(broyden)= 0.29927E-01
rms(prec ) = 0.52804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4719 2.4719 0.9467 1.1569 1.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3026.57341935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73680517
PAW double counting = 5940.90922667 -5879.50234831
entropy T*S EENTRO = 0.01447351
eigenvalues EBANDS = -573.03477133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34524267 eV
energy without entropy = -91.35971618 energy(sigma->0) = -91.35006717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4371365E-02 (-0.1181989E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0629410 magnetization
Broyden mixing:
rms(total) = 0.13261E-01 rms(broyden)= 0.13253E-01
rms(prec ) = 0.29200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.7926 1.9273 1.9273 0.9511 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3027.82524392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65039408
PAW double counting = 5863.92021130 -5802.46781896
entropy T*S EENTRO = 0.01442002
eigenvalues EBANDS = -571.74636753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34961403 eV
energy without entropy = -91.36403406 energy(sigma->0) = -91.35442071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3193566E-02 (-0.2815562E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0634683 magnetization
Broyden mixing:
rms(total) = 0.10700E-01 rms(broyden)= 0.10699E-01
rms(prec ) = 0.18957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7689
3.5602 2.5421 2.0087 0.9896 0.9896 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3030.81672574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74743001
PAW double counting = 5878.83717929 -5817.38120099
entropy T*S EENTRO = 0.01437948
eigenvalues EBANDS = -568.85866061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35280760 eV
energy without entropy = -91.36718708 energy(sigma->0) = -91.35760076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3499603E-02 (-0.1266192E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0614694 magnetization
Broyden mixing:
rms(total) = 0.44058E-02 rms(broyden)= 0.44035E-02
rms(prec ) = 0.89367E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8349
4.2156 2.5223 2.1595 1.4234 0.9460 1.0727 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3032.37042541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76015663
PAW double counting = 5878.01051986 -5816.55482429
entropy T*S EENTRO = 0.01442021
eigenvalues EBANDS = -567.32094517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35630720 eV
energy without entropy = -91.37072741 energy(sigma->0) = -91.36111394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3382167E-02 (-0.7469218E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0607679 magnetization
Broyden mixing:
rms(total) = 0.36588E-02 rms(broyden)= 0.36561E-02
rms(prec ) = 0.58627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
5.3243 2.6425 2.2844 1.4426 0.9221 1.0934 1.0934 1.0614 1.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.02673039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76761864
PAW double counting = 5884.64536385 -5823.19142261
entropy T*S EENTRO = 0.01446505
eigenvalues EBANDS = -566.67377489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35968937 eV
energy without entropy = -91.37415442 energy(sigma->0) = -91.36451105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1143530E-02 (-0.1288353E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0603980 magnetization
Broyden mixing:
rms(total) = 0.33549E-02 rms(broyden)= 0.33545E-02
rms(prec ) = 0.48320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
6.0944 2.7916 2.3181 1.9012 0.9548 0.9548 1.1151 1.1151 1.1834 1.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.19408538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77149068
PAW double counting = 5886.09840846 -5824.64556092
entropy T*S EENTRO = 0.01444402
eigenvalues EBANDS = -566.51032072
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083290 eV
energy without entropy = -91.37527692 energy(sigma->0) = -91.36564757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1462933E-02 (-0.3437681E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0614687 magnetization
Broyden mixing:
rms(total) = 0.17737E-02 rms(broyden)= 0.17710E-02
rms(prec ) = 0.25909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0206
6.9021 3.2283 2.5545 1.9945 1.1579 1.1579 1.2284 0.9516 0.9516 1.0501
1.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.07626017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75869806
PAW double counting = 5880.00786234 -5818.55243322
entropy T*S EENTRO = 0.01441620
eigenvalues EBANDS = -566.61937000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36229583 eV
energy without entropy = -91.37671203 energy(sigma->0) = -91.36710123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4235653E-03 (-0.6584632E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0615692 magnetization
Broyden mixing:
rms(total) = 0.12410E-02 rms(broyden)= 0.12406E-02
rms(prec ) = 0.16318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
7.0451 3.3976 2.5744 2.1963 1.5982 1.0539 1.0539 1.1291 1.1291 0.9483
0.9483 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.08090223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75829361
PAW double counting = 5880.81885528 -5819.36383963
entropy T*S EENTRO = 0.01443285
eigenvalues EBANDS = -566.61435025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36271940 eV
energy without entropy = -91.37715225 energy(sigma->0) = -91.36753035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2371258E-03 (-0.3834156E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0614518 magnetization
Broyden mixing:
rms(total) = 0.89336E-03 rms(broyden)= 0.89296E-03
rms(prec ) = 0.11135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
7.3484 4.1377 2.6199 2.4445 1.7749 0.9730 0.9730 1.1580 1.1580 1.0749
1.0749 0.9121 0.9121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.05137770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75695519
PAW double counting = 5880.39181209 -5818.93677742
entropy T*S EENTRO = 0.01443592
eigenvalues EBANDS = -566.64279557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295652 eV
energy without entropy = -91.37739244 energy(sigma->0) = -91.36776850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8625662E-04 (-0.9860882E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0612818 magnetization
Broyden mixing:
rms(total) = 0.42929E-03 rms(broyden)= 0.42913E-03
rms(prec ) = 0.57040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0409
7.5850 4.3710 2.7229 2.4254 1.9049 1.0266 1.0266 1.1793 1.1793 1.1291
1.1291 0.9759 0.9759 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.05888159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75772259
PAW double counting = 5881.26752924 -5819.81285152
entropy T*S EENTRO = 0.01443601
eigenvalues EBANDS = -566.63578849
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36304278 eV
energy without entropy = -91.37747879 energy(sigma->0) = -91.36785478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3423764E-04 (-0.6472521E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0611938 magnetization
Broyden mixing:
rms(total) = 0.17534E-03 rms(broyden)= 0.17500E-03
rms(prec ) = 0.24854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0584
7.8135 4.6565 2.6889 2.6889 1.9484 1.7462 1.0221 1.0221 1.1645 1.1645
1.1046 1.1046 0.9260 0.9260 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.06436836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75832281
PAW double counting = 5881.41351902 -5819.95892060
entropy T*S EENTRO = 0.01443186
eigenvalues EBANDS = -566.63085271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36307702 eV
energy without entropy = -91.37750888 energy(sigma->0) = -91.36788764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.1711596E-04 (-0.4052830E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0612217 magnetization
Broyden mixing:
rms(total) = 0.25937E-03 rms(broyden)= 0.25928E-03
rms(prec ) = 0.32316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0368
7.9228 4.8187 2.7881 2.7881 2.1438 1.7931 1.0386 1.0386 1.1476 1.1476
1.0821 1.0821 0.9084 0.9084 0.9906 0.9906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.05735095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75792387
PAW double counting = 5881.28925963 -5819.83457640
entropy T*S EENTRO = 0.01443047
eigenvalues EBANDS = -566.63757172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309413 eV
energy without entropy = -91.37752460 energy(sigma->0) = -91.36790429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2776836E-05 (-0.6340763E-07)
number of electron 49.9999966 magnetization
augmentation part 2.0612217 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1065.46963977
-Hartree energ DENC = -3033.05801441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75795942
PAW double counting = 5881.32299046 -5819.86830795
entropy T*S EENTRO = 0.01443131
eigenvalues EBANDS = -566.63694671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309691 eV
energy without entropy = -91.37752822 energy(sigma->0) = -91.36790735
--------------------------------------------------------------------------------------------------------
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 -79.7062 2 -79.7099 3 -79.7206 4 -79.7456 5 -93.1477
6 -93.1441 7 -93.1682 8 -93.1596 9 -39.6821 10 -39.6590
11 -39.6886 12 -39.6392 13 -39.6953 14 -39.6975 15 -40.4007
16 -39.6786 17 -39.6724 18 -40.4032
E-fermi : -5.7176 XC(G=0): -2.6030 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.574 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.017 0.050
-0.019 0.024 0.013 -10.256 0.064 -0.017 12.669 -0.086
0.002 -0.003 -0.037 0.064 -10.350 0.050 -0.086 12.796
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total augmentation occupancy for first ion, spin component: 1
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0.576 0.140 0.125 0.061 -0.008 0.025 0.012 -0.002
0.135 0.125 2.260 -0.029 0.073 0.276 -0.018 0.051
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-0.004 -0.002 0.051 -0.088 0.415 0.014 -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 117.60170 1223.13704 -275.27120 -35.81080 -39.26063 -736.48388
Hartree 817.40101 1673.82414 541.83076 -32.30377 -24.75512 -475.31279
E(xc) -204.51191 -203.92894 -204.74043 0.05072 -0.09676 -0.67319
Local -1514.03953 -3454.97595 -855.29077 70.23594 60.27031 1185.89908
n-local 14.86988 14.14913 15.21477 -0.39348 0.36687 1.03022
augment 7.63114 6.96985 7.94186 0.00147 0.04721 0.80237
Kinetic 750.24279 730.31655 759.56303 -1.89921 3.36039 24.65426
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2718600 -2.9751288 -3.2189308 -0.1191321 -0.0677426 -0.0839171
in kB -5.2420999 -4.7666839 -5.1572980 -0.1908708 -0.1085357 -0.1344501
external PRESSURE = -5.0553606 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.580E+02 0.360E+02 -.198E+03 -.657E+02 -.963E+00 0.158E+02 0.769E+01 0.817E-04 0.221E-03 0.260E-03
-.127E+03 -.450E+02 0.163E+03 0.131E+03 0.468E+02 -.182E+03 -.425E+01 -.180E+01 0.185E+02 0.154E-03 0.215E-03 -.454E-03
0.818E+02 0.583E+02 -.189E+03 -.792E+02 -.641E+02 0.208E+03 -.258E+01 0.587E+01 -.192E+02 -.419E-04 -.274E-04 0.613E-03
0.874E+02 -.157E+03 0.155E+02 -.992E+02 0.166E+03 -.236E+02 0.119E+02 -.940E+01 0.796E+01 -.870E-04 0.307E-03 -.136E-04
0.114E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.175E+02 0.252E+01 0.241E+01 0.168E+00 -.836E-03 0.342E-03 0.890E-03
-.165E+03 0.808E+02 0.402E+02 0.169E+03 -.819E+02 -.402E+02 -.340E+01 0.108E+01 -.337E-01 0.671E-03 0.887E-03 -.405E-03
0.107E+03 -.913E+02 -.131E+03 -.108E+03 0.930E+02 0.134E+03 0.162E+01 -.171E+01 -.213E+01 0.223E-03 -.260E-03 -.113E-03
-.758E+02 -.154E+03 0.581E+02 0.774E+02 0.157E+03 -.589E+02 -.163E+01 -.309E+01 0.749E+00 -.153E-03 -.323E-03 0.843E-05
0.906E+01 0.410E+02 -.308E+02 -.903E+01 -.436E+02 0.328E+02 -.382E-01 0.257E+01 -.194E+01 -.597E-04 -.514E-04 0.782E-04
0.452E+02 0.152E+02 0.269E+02 -.476E+02 -.153E+02 -.289E+02 0.243E+01 0.671E-01 0.202E+01 -.839E-04 0.126E-05 0.259E-04
-.291E+02 0.259E+02 0.396E+02 0.303E+02 -.273E+02 -.422E+02 -.115E+01 0.148E+01 0.262E+01 0.594E-04 0.580E-05 -.802E-04
-.454E+02 0.856E+01 -.283E+02 0.475E+02 -.853E+01 0.306E+02 -.210E+01 -.619E-01 -.234E+01 0.698E-04 0.426E-04 0.355E-04
0.506E+02 -.166E+02 -.870E+01 -.537E+02 0.173E+02 0.841E+01 0.310E+01 -.646E+00 0.302E+00 -.616E-05 -.544E-05 0.383E-04
-.624E+01 -.238E+02 -.486E+02 0.745E+01 0.250E+02 0.513E+02 -.123E+01 -.120E+01 -.268E+01 0.119E-04 0.137E-04 0.357E-04
0.438E+00 -.130E+02 0.205E+02 0.174E+01 0.164E+02 -.232E+02 -.224E+01 -.351E+01 0.275E+01 0.944E-05 -.479E-04 0.375E-04
0.320E+01 -.322E+02 0.427E+02 -.400E+01 0.338E+02 -.453E+02 0.822E+00 -.167E+01 0.264E+01 0.115E-04 0.127E-04 -.223E-04
-.389E+02 -.329E+02 -.184E+02 0.411E+02 0.343E+02 0.201E+02 -.219E+01 -.147E+01 -.172E+01 -.289E-04 0.217E-05 0.158E-05
0.214E+02 0.656E+01 -.460E+01 -.236E+02 -.100E+02 0.726E+01 0.225E+01 0.355E+01 -.273E+01 0.509E-04 0.104E-04 0.141E-04
-----------------------------------------------------------------------------------------------
-.291E+01 -.830E+01 -.126E+02 -.533E-13 0.995E-13 -.595E-13 0.289E+01 0.828E+01 0.126E+02 0.451E-04 0.134E-02 0.950E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72058 2.15582 4.93873 0.044287 0.022237 -0.018707
5.69751 4.51813 4.02424 -0.050926 0.034997 0.033298
3.22805 3.49126 6.76842 -0.002871 -0.007925 -0.018909
3.75370 5.78371 5.43470 0.062013 0.020244 -0.067780
3.33245 2.14961 5.81627 -0.010222 0.032941 0.036463
6.06006 2.97176 4.44786 -0.003556 -0.027498 0.006566
2.99785 5.12032 6.73250 -0.010106 0.002151 0.009157
5.11354 5.97166 4.52663 -0.036895 -0.018810 0.002119
3.34802 0.96611 6.71171 -0.003501 0.009564 0.006945
2.18406 2.12184 4.86645 0.009109 -0.009428 0.014587
6.59352 2.28923 3.24256 -0.007753 -0.005648 0.011020
7.05219 3.00168 5.56116 -0.009670 -0.023726 -0.003618
1.54658 5.42188 6.59382 0.026695 -0.010916 0.014349
3.57178 5.68036 7.98650 -0.017973 -0.023138 -0.007685
3.17431 9.10406 4.29325 -0.055889 -0.073447 0.053280
4.74041 6.74228 3.31492 0.023081 0.003278 0.010729
6.15074 6.66448 5.34454 -0.005949 -0.016004 -0.015632
2.83549 8.57100 4.70634 0.050128 0.091128 -0.066181
-----------------------------------------------------------------------------------
total drift: -0.026414 -0.015996 0.015034
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3630969107 eV
energy without entropy= -91.3775282203 energy(sigma->0) = -91.36790735
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.672 0.954 0.304 1.931
6 0.671 0.955 0.306 1.932
7 0.673 0.956 0.306 1.934
8 0.672 0.954 0.304 1.930
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 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
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): 158.061
User time (sec): 157.309
System time (sec): 0.752
Elapsed time (sec): 158.194
Maximum memory used (kb): 884736.
Average memory used (kb): N/A
Minor page faults: 138029
Major page faults: 0
Voluntary context switches: 2429