iterations/neb0_image02_iter172_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 04:30:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.253 0.490- 6 1.64 5 1.64
2 0.529 0.485 0.370- 6 1.64 8 1.65
3 0.319 0.362 0.691- 5 1.64 7 1.65
4 0.268 0.616 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.343 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.252 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.550 0.649 0.363- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.337 0.111 0.656- 5 1.49
10 0.210 0.242 0.491- 5 1.49
11 0.648 0.266 0.319- 6 1.49
12 0.685 0.372 0.539- 6 1.49
13 0.105 0.491 0.741- 7 1.48
14 0.319 0.557 0.849- 7 1.49
15 0.422 0.713 0.321- 8 1.49
16 0.658 0.682 0.265- 8 1.49
17 0.590 0.701 0.497- 8 1.50
18 0.340 0.680 0.600- 4 0.97
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)
0.464053730 0.252649760 0.490093600
0.529109190 0.485369550 0.370167070
0.319059740 0.362038290 0.690625530
0.267536390 0.616197330 0.601581090
0.328473730 0.239571280 0.581629020
0.586477830 0.343472480 0.430104670
0.251711120 0.508187260 0.725665040
0.549767500 0.648603970 0.362569990
0.337110510 0.111088910 0.656394830
0.209960800 0.241893280 0.491036420
0.647744450 0.266328090 0.318882960
0.684591540 0.372338470 0.538895300
0.105421480 0.491452010 0.741358350
0.318653950 0.557498450 0.849088910
0.422430690 0.713196430 0.320675210
0.657882290 0.681647750 0.265178090
0.589646970 0.701427060 0.497041420
0.340454180 0.679557560 0.600070660
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)
0.46405373 0.25264976 0.49009360
0.52910919 0.48536955 0.37016707
0.31905974 0.36203829 0.69062553
0.26753639 0.61619733 0.60158109
0.32847373 0.23957128 0.58162902
0.58647783 0.34347248 0.43010467
0.25171112 0.50818726 0.72566504
0.54976750 0.64860397 0.36256999
0.33711051 0.11108891 0.65639483
0.20996080 0.24189328 0.49103642
0.64774445 0.26632809 0.31888296
0.68459154 0.37233847 0.53889530
0.10542148 0.49145201 0.74135835
0.31865395 0.55749845 0.84908891
0.42243069 0.71319643 0.32067521
0.65788229 0.68164775 0.26517809
0.58964697 0.70142706 0.49704142
0.34045418 0.67955756 0.60007066
position of ions in cartesian coordinates (Angst):
4.64053730 2.52649760 4.90093600
5.29109190 4.85369550 3.70167070
3.19059740 3.62038290 6.90625530
2.67536390 6.16197330 6.01581090
3.28473730 2.39571280 5.81629020
5.86477830 3.43472480 4.30104670
2.51711120 5.08187260 7.25665040
5.49767500 6.48603970 3.62569990
3.37110510 1.11088910 6.56394830
2.09960800 2.41893280 4.91036420
6.47744450 2.66328090 3.18882960
6.84591540 3.72338470 5.38895300
1.05421480 4.91452010 7.41358350
3.18653950 5.57498450 8.49088910
4.22430690 7.13196430 3.20675210
6.57882290 6.81647750 2.65178090
5.89646970 7.01427060 4.97041420
3.40454180 6.79557560 6.00070660
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1345
Maximum index for augmentation-charges 4069 (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 : 632
total energy-change (2. order) : 0.3637473E+03 (-0.1432933E+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 = 860.72883633
-Hartree energ DENC = -2655.25796179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83247649
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01013860
eigenvalues EBANDS = -274.29097977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.74732784 eV
energy without entropy = 363.73718924 energy(sigma->0) = 363.74394830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 847
total energy-change (2. order) :-0.3618565E+03 (-0.3499280E+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 = 860.72883633
-Hartree energ DENC = -2655.25796179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83247649
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00612652
eigenvalues EBANDS = -636.14342400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.89087154 eV
energy without entropy = 1.88474502 energy(sigma->0) = 1.88882937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9756950E+02 (-0.9724087E+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 = 860.72883633
-Hartree energ DENC = -2655.25796179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83247649
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02043014
eigenvalues EBANDS = -733.72722986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67863070 eV
energy without entropy = -95.69906084 energy(sigma->0) = -95.68544075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4551359E+01 (-0.4540639E+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 = 860.72883633
-Hartree energ DENC = -2655.25796179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83247649
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02572597
eigenvalues EBANDS = -738.28388432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22998933 eV
energy without entropy = -100.25571531 energy(sigma->0) = -100.23856466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8972583E-01 (-0.8969362E-01)
number of electron 50.0000148 magnetization
augmentation part 2.6732818 magnetization
Broyden mixing:
rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2655.25796179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83247649
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02531681
eigenvalues EBANDS = -738.37320099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31971516 eV
energy without entropy = -100.34503198 energy(sigma->0) = -100.32815410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8644722E+01 (-0.3105550E+01)
number of electron 50.0000132 magnetization
augmentation part 2.1101961 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2758.43226545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60623096
PAW double counting = 3102.73210065 -3041.14910903
entropy T*S EENTRO = 0.02260080
eigenvalues EBANDS = -631.81853843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67499298 eV
energy without entropy = -91.69759377 energy(sigma->0) = -91.68252658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8136290E+00 (-0.1843772E+00)
number of electron 50.0000130 magnetization
augmentation part 2.0218294 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48456E+00
rms(prec ) = 0.59111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2572
1.1467 1.3678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2784.62520732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69603637
PAW double counting = 4728.43099632 -4666.95751006
entropy T*S EENTRO = 0.02136705
eigenvalues EBANDS = -606.79103389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86136400 eV
energy without entropy = -90.88273105 energy(sigma->0) = -90.86848635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808488E+00 (-0.5566924E-01)
number of electron 50.0000130 magnetization
augmentation part 2.0458797 magnetization
Broyden mixing:
rms(total) = 0.16959E+00 rms(broyden)= 0.16958E+00
rms(prec ) = 0.23075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2013 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2799.36385502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91951016
PAW double counting = 5431.93140771 -5370.45722308
entropy T*S EENTRO = 0.02065412
eigenvalues EBANDS = -592.89499661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48051519 eV
energy without entropy = -90.50116931 energy(sigma->0) = -90.48739990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8704224E-01 (-0.1368910E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0490104 magnetization
Broyden mixing:
rms(total) = 0.43011E-01 rms(broyden)= 0.42987E-01
rms(prec ) = 0.85444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.3986 1.1045 1.1045 1.5345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2815.49131223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96271707
PAW double counting = 5744.13561443 -5682.71851126
entropy T*S EENTRO = 0.02034857
eigenvalues EBANDS = -577.66631705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39347295 eV
energy without entropy = -90.41382152 energy(sigma->0) = -90.40025580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5544495E-02 (-0.5015564E-02)
number of electron 50.0000129 magnetization
augmentation part 2.0380159 magnetization
Broyden mixing:
rms(total) = 0.33106E-01 rms(broyden)= 0.33092E-01
rms(prec ) = 0.54909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.2588 2.2588 0.9187 1.1205 1.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2824.46811683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34355192
PAW double counting = 5782.59903822 -5721.19692325
entropy T*S EENTRO = 0.02001533
eigenvalues EBANDS = -569.04948135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38792845 eV
energy without entropy = -90.40794378 energy(sigma->0) = -90.39460023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3539078E-02 (-0.7693362E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0408358 magnetization
Broyden mixing:
rms(total) = 0.12908E-01 rms(broyden)= 0.12906E-01
rms(prec ) = 0.31981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.6659 1.9684 1.0494 1.1417 1.2247 1.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2824.98763984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26966554
PAW double counting = 5726.56296201 -5665.12649022
entropy T*S EENTRO = 0.02002298
eigenvalues EBANDS = -568.49397553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39146753 eV
energy without entropy = -90.41149052 energy(sigma->0) = -90.39814186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3212099E-02 (-0.7560723E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0451376 magnetization
Broyden mixing:
rms(total) = 0.14001E-01 rms(broyden)= 0.13990E-01
rms(prec ) = 0.24329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5129
2.6284 2.6284 0.9679 1.1372 1.1372 1.0457 1.0457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2827.46654788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34374792
PAW double counting = 5726.59237019 -5665.14296868
entropy T*S EENTRO = 0.01982382
eigenvalues EBANDS = -566.10509253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39467963 eV
energy without entropy = -90.41450345 energy(sigma->0) = -90.40128757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2430950E-02 (-0.2039074E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0432108 magnetization
Broyden mixing:
rms(total) = 0.82664E-02 rms(broyden)= 0.82642E-02
rms(prec ) = 0.15463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6379
3.3107 2.5200 2.0490 0.9318 1.0865 1.0865 1.0595 1.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2828.40351233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33595812
PAW double counting = 5709.23230071 -5647.78115491
entropy T*S EENTRO = 0.01979551
eigenvalues EBANDS = -565.16448521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39711058 eV
energy without entropy = -90.41690609 energy(sigma->0) = -90.40370908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3171165E-02 (-0.1460905E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0417507 magnetization
Broyden mixing:
rms(total) = 0.70469E-02 rms(broyden)= 0.70441E-02
rms(prec ) = 0.10440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6916
4.2577 2.4261 2.4261 1.1466 1.1466 1.0625 0.8865 0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2829.95418653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37823952
PAW double counting = 5720.57931598 -5659.12872130
entropy T*S EENTRO = 0.01968435
eigenvalues EBANDS = -563.65860128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40028175 eV
energy without entropy = -90.41996609 energy(sigma->0) = -90.40684319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1924619E-02 (-0.3384386E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0408425 magnetization
Broyden mixing:
rms(total) = 0.54875E-02 rms(broyden)= 0.54866E-02
rms(prec ) = 0.78216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7777
5.1293 2.6824 2.3686 1.4547 1.0523 1.0523 1.0749 1.0749 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.46759900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39138871
PAW double counting = 5723.88949055 -5662.44112205
entropy T*S EENTRO = 0.01964148
eigenvalues EBANDS = -563.15799358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40220636 eV
energy without entropy = -90.42184784 energy(sigma->0) = -90.40875352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1500528E-02 (-0.1082255E-03)
number of electron 50.0000129 magnetization
augmentation part 2.0432398 magnetization
Broyden mixing:
rms(total) = 0.39904E-02 rms(broyden)= 0.39846E-02
rms(prec ) = 0.54781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
5.8483 2.7982 2.5859 1.7600 1.0135 1.0135 1.1328 1.1328 1.0488 0.9509
0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.33529207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37175926
PAW double counting = 5716.37002585 -5654.91638418
entropy T*S EENTRO = 0.01965452
eigenvalues EBANDS = -563.27745779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40370689 eV
energy without entropy = -90.42336141 energy(sigma->0) = -90.41025840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7261311E-03 (-0.1563908E-04)
number of electron 50.0000129 magnetization
augmentation part 2.0429907 magnetization
Broyden mixing:
rms(total) = 0.27122E-02 rms(broyden)= 0.27120E-02
rms(prec ) = 0.34054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8380
6.2370 2.9497 2.3148 2.2249 1.0348 1.0348 1.1652 1.1652 1.0110 1.0110
0.9881 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.42490001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37335905
PAW double counting = 5719.05204537 -5657.59976472
entropy T*S EENTRO = 0.01966185
eigenvalues EBANDS = -563.18882208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40443302 eV
energy without entropy = -90.42409487 energy(sigma->0) = -90.41098697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3274204E-03 (-0.9225671E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0427868 magnetization
Broyden mixing:
rms(total) = 0.99731E-03 rms(broyden)= 0.99610E-03
rms(prec ) = 0.13706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
6.9942 3.4917 2.4173 2.4173 1.5574 1.0486 1.0486 1.1771 1.1771 1.0341
1.0341 0.8920 0.8920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.37123897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36956919
PAW double counting = 5719.84526432 -5658.39257358
entropy T*S EENTRO = 0.01963897
eigenvalues EBANDS = -563.23940791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40476044 eV
energy without entropy = -90.42439942 energy(sigma->0) = -90.41130677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1614288E-03 (-0.3982339E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0423174 magnetization
Broyden mixing:
rms(total) = 0.69519E-03 rms(broyden)= 0.69418E-03
rms(prec ) = 0.90393E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.3017 3.9800 2.6275 2.1937 1.5855 1.0561 1.0561 1.1626 1.1626 1.1161
1.1161 0.9705 0.8677 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.41877907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37261156
PAW double counting = 5722.16731900 -5660.71543461
entropy T*S EENTRO = 0.01962625
eigenvalues EBANDS = -563.19425252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40492187 eV
energy without entropy = -90.42454812 energy(sigma->0) = -90.41146396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3101579E-04 (-0.3670661E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0423528 magnetization
Broyden mixing:
rms(total) = 0.53890E-03 rms(broyden)= 0.53884E-03
rms(prec ) = 0.68898E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.5495 4.0763 2.3910 2.2986 2.2986 1.0602 1.0602 1.4087 1.1977 1.1977
1.1333 1.1333 0.9159 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.40771094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37200111
PAW double counting = 5721.61511117 -5660.16312219
entropy T*S EENTRO = 0.01963983
eigenvalues EBANDS = -563.20485939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40495289 eV
energy without entropy = -90.42459272 energy(sigma->0) = -90.41149950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5377541E-04 (-0.1033630E-05)
number of electron 50.0000129 magnetization
augmentation part 2.0424092 magnetization
Broyden mixing:
rms(total) = 0.30485E-03 rms(broyden)= 0.30467E-03
rms(prec ) = 0.38996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
7.7038 4.5030 2.7880 2.7880 2.1499 1.5691 1.0565 1.0565 1.0433 1.0433
1.0949 1.0949 0.9154 0.9154 0.8744 0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.39133326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37154628
PAW double counting = 5720.39864089 -5658.94656315
entropy T*S EENTRO = 0.01964976
eigenvalues EBANDS = -563.22093471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40500666 eV
energy without entropy = -90.42465642 energy(sigma->0) = -90.41155658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5688309E-05 (-0.3633354E-06)
number of electron 50.0000129 magnetization
augmentation part 2.0424092 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.72883633
-Hartree energ DENC = -2830.38673335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37130060
PAW double counting = 5720.37556881 -5658.92337703
entropy T*S EENTRO = 0.01964041
eigenvalues EBANDS = -563.22539933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40501235 eV
energy without entropy = -90.42465276 energy(sigma->0) = -90.41155916
--------------------------------------------------------------------------------------------------------
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 -79.6909 2 -79.6868 3 -79.6376 4 -79.6439 5 -93.1118
6 -93.1184 7 -92.9659 8 -92.8269 9 -39.6599 10 -39.6220
11 -39.6351 12 -39.6433 13 -39.5588 14 -39.6531 15 -39.8131
16 -39.7442 17 -39.8141 18 -44.0370
E-fermi : -5.7930 XC(G=0): -2.6660 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2124 2.00000
2 -24.0103 2.00000
3 -23.6680 2.00000
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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 -16.764 -0.038 -0.015 0.006 0.048 0.019 -0.007
-16.764 20.570 0.048 0.019 -0.007 -0.061 -0.024 0.009
-0.038 0.048 -10.250 0.023 -0.044 12.662 -0.031 0.059
-0.015 0.019 0.023 -10.260 0.068 -0.031 12.674 -0.090
0.006 -0.007 -0.044 0.068 -10.334 0.059 -0.090 12.774
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-0.007 0.009 0.059 -0.090 12.774 -0.079 0.121 -15.711
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.131 0.052 -0.020 0.053 0.021 -0.008
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0.131 0.122 2.278 -0.045 0.088 0.284 -0.031 0.060
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-0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 0.073
------------------------ 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 -30.28627 930.86816 -39.85516 -11.84208 -142.39019 -596.12264
Hartree 723.23893 1357.23851 749.92247 -41.58366 -84.11480 -429.98772
E(xc) -204.21882 -203.46652 -204.37698 0.17645 -0.14033 -0.29409
Local -1273.35799 -2839.74429 -1303.74836 65.93750 220.30869 1013.94651
n-local 16.77921 16.65919 15.93508 0.19874 -0.34050 -0.22422
augment 7.27935 6.34707 8.14093 -0.77403 0.31609 0.42501
Kinetic 750.13899 721.40721 763.34743 -11.97453 6.43349 12.04457
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8935471 -3.1576046 -3.1015294 0.1383966 0.0724482 -0.2125872
in kB -4.6359755 -5.0590425 -4.9692002 0.2217359 0.1160748 -0.3406024
external PRESSURE = -4.8880727 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
-----------------------------------------------------------------------------------------------
-.428E+02 0.169E+03 0.507E+02 0.452E+02 -.185E+03 -.569E+02 -.239E+01 0.155E+02 0.620E+01 0.415E-04 -.107E-03 0.493E-03
-.167E+02 -.400E+02 0.128E+03 0.140E+01 0.352E+02 -.138E+03 0.153E+02 0.473E+01 0.104E+02 0.937E-03 0.410E-03 0.260E-03
0.170E+02 0.645E+02 -.158E+03 -.580E+01 -.687E+02 0.173E+03 -.111E+02 0.416E+01 -.148E+02 0.135E-03 -.625E-03 0.346E-03
0.105E+03 -.142E+03 0.515E+02 -.134E+03 0.137E+03 -.751E+02 0.285E+02 0.510E+01 0.236E+02 -.761E-03 0.612E-03 -.166E-03
0.100E+03 0.142E+03 -.325E+01 -.103E+03 -.145E+03 0.291E+01 0.272E+01 0.233E+01 0.322E+00 -.907E-03 -.111E-03 0.106E-02
-.159E+03 0.598E+02 0.314E+02 0.163E+03 -.606E+02 -.314E+02 -.384E+01 0.833E+00 -.837E-02 0.120E-02 -.223E-03 0.905E-04
0.855E+02 -.468E+02 -.142E+03 -.875E+02 0.486E+02 0.144E+03 0.195E+01 -.179E+01 -.247E+01 0.211E-05 0.219E-03 -.444E-03
-.436E+02 -.142E+03 0.477E+02 0.443E+02 0.146E+03 -.479E+02 -.593E+00 -.326E+01 0.185E+00 0.873E-04 0.978E-03 0.197E-04
0.572E+01 0.445E+02 -.235E+02 -.552E+01 -.472E+02 0.251E+02 -.182E+00 0.273E+01 -.159E+01 -.812E-04 -.863E-04 0.866E-04
0.441E+02 0.161E+02 0.268E+02 -.465E+02 -.161E+02 -.287E+02 0.249E+01 -.448E-01 0.192E+01 -.865E-04 -.513E-04 0.980E-04
-.304E+02 0.275E+02 0.355E+02 0.317E+02 -.291E+02 -.379E+02 -.131E+01 0.166E+01 0.240E+01 0.841E-04 -.850E-04 -.349E-04
-.441E+02 -.200E+00 -.274E+02 0.461E+02 0.788E+00 0.296E+02 -.206E+01 -.590E+00 -.228E+01 0.867E-04 -.193E-04 0.586E-04
0.490E+02 -.279E+00 -.183E+02 -.523E+02 -.114E+00 0.186E+02 0.319E+01 0.338E+00 -.329E+00 -.586E-04 0.649E-05 0.749E-05
-.958E+01 -.188E+02 -.453E+02 0.110E+02 0.198E+02 0.480E+02 -.141E+01 -.103E+01 -.263E+01 0.206E-05 0.550E-04 0.492E-04
0.242E+02 -.289E+02 0.222E+02 -.269E+02 0.302E+02 -.231E+02 0.270E+01 -.136E+01 0.895E+00 0.249E-04 0.913E-04 0.216E-04
-.302E+02 -.199E+02 0.283E+02 0.324E+02 0.207E+02 -.304E+02 -.225E+01 -.690E+00 0.203E+01 -.620E-05 0.855E-04 -.146E-04
-.217E+02 -.285E+02 -.247E+02 0.225E+02 0.295E+02 0.275E+02 -.860E+00 -.108E+01 -.269E+01 -.240E-04 0.792E-04 0.229E-04
-.573E+02 -.779E+02 -.133E+01 0.637E+02 0.836E+02 0.104E+01 -.625E+01 -.565E+01 0.337E+00 -.464E-03 -.271E-03 0.298E-04
-----------------------------------------------------------------------------------------------
-.246E+02 -.219E+02 -.215E+02 -.497E-13 -.568E-13 -.311E-14 0.246E+02 0.219E+02 0.215E+02 0.213E-03 0.957E-03 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64054 2.52650 4.90094 -0.006221 -0.003723 0.001920
5.29109 4.85370 3.70167 0.003839 -0.040563 0.001623
3.19060 3.62038 6.90626 0.029784 -0.011873 -0.012136
2.67536 6.16197 6.01581 -0.118481 -0.035321 -0.027974
3.28474 2.39571 5.81629 0.008362 -0.002830 -0.025975
5.86478 3.43472 4.30105 -0.024673 0.027311 -0.023162
2.51711 5.08187 7.25665 -0.027142 0.023109 -0.039572
5.49768 6.48604 3.62570 0.108872 -0.004274 0.015394
3.37111 1.11089 6.56395 0.008481 0.047838 -0.005303
2.09961 2.41893 4.91036 0.017209 0.008916 0.025155
6.47744 2.66328 3.18883 0.004962 -0.001194 0.012035
6.84592 3.72338 5.38895 -0.019966 -0.000944 -0.016596
1.05421 4.91452 7.41358 -0.074775 -0.054831 0.049812
3.18654 5.57498 8.49089 0.013690 0.009445 0.004440
4.22431 7.13196 3.20675 -0.037358 -0.037630 -0.012247
6.57882 6.81648 2.65178 -0.016202 0.018022 -0.007250
5.89647 7.01427 4.97041 -0.044148 0.001426 0.012688
3.40454 6.79558 6.00071 0.173765 0.057116 0.047149
-----------------------------------------------------------------------------------
total drift: 0.015074 -0.011803 0.012642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4050123525 eV
energy without entropy= -90.4246527647 energy(sigma->0) = -90.41155916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.005 4.218
2 1.234 2.973 0.005 4.212
3 1.236 2.973 0.005 4.214
4 1.244 2.951 0.010 4.205
5 0.670 0.956 0.307 1.933
6 0.670 0.957 0.308 1.935
7 0.675 0.963 0.300 1.937
8 0.686 0.979 0.204 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.422
User time (sec): 156.578
System time (sec): 0.844
Elapsed time (sec): 157.552
Maximum memory used (kb): 885836.
Average memory used (kb): N/A
Minor page faults: 169044
Major page faults: 0
Voluntary context switches: 4388