./iterations/neb0_image06_iter128_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 02:27:03
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 0.470 0.228 0.489- 5 1.64 6 1.65
2 0.563 0.475 0.422- 8 1.63 6 1.63
3 0.321 0.355 0.674- 7 1.64 5 1.65
4 0.347 0.573 0.520- 7 1.66 8 1.71
5 0.329 0.225 0.573- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.602 0.319 0.450- 11 1.49 12 1.49 2 1.63 1 1.65
7 0.291 0.515 0.666- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.492 0.620 0.445- 16 1.50 17 1.51 2 1.63 4 1.71
9 0.330 0.102 0.657- 5 1.48
10 0.214 0.224 0.477- 5 1.50
11 0.656 0.262 0.323- 6 1.49
12 0.701 0.319 0.561- 6 1.49
13 0.144 0.536 0.679- 7 1.50
14 0.364 0.580 0.778- 7 1.49
15 0.384 0.803 0.474-
16 0.483 0.679 0.308- 8 1.50
17 0.590 0.699 0.529- 8 1.51
18 0.329 0.757 0.505-
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)
0.470180900 0.228339210 0.488855430
0.563035890 0.474971950 0.421801940
0.320559090 0.354569270 0.674214350
0.346605860 0.573179220 0.520304470
0.329160280 0.224502260 0.573141320
0.601763020 0.318961910 0.449619040
0.291361460 0.515422830 0.665514670
0.492488500 0.619559530 0.445128420
0.330075380 0.102185760 0.657172200
0.213966540 0.223971570 0.477420560
0.655929530 0.262446970 0.323351480
0.701172300 0.319491060 0.560943260
0.143778850 0.535787060 0.679111690
0.363696910 0.580409290 0.778310470
0.384155670 0.803431400 0.474374530
0.482704050 0.679011690 0.307603300
0.590233690 0.698905010 0.529295120
0.329218190 0.757371900 0.504895740
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)
0.47018090 0.22833921 0.48885543
0.56303589 0.47497195 0.42180194
0.32055909 0.35456927 0.67421435
0.34660586 0.57317922 0.52030447
0.32916028 0.22450226 0.57314132
0.60176302 0.31896191 0.44961904
0.29136146 0.51542283 0.66551467
0.49248850 0.61955953 0.44512842
0.33007538 0.10218576 0.65717220
0.21396654 0.22397157 0.47742056
0.65592953 0.26244697 0.32335148
0.70117230 0.31949106 0.56094326
0.14377885 0.53578706 0.67911169
0.36369691 0.58040929 0.77831047
0.38415567 0.80343140 0.47437453
0.48270405 0.67901169 0.30760330
0.59023369 0.69890501 0.52929512
0.32921819 0.75737190 0.50489574
position of ions in cartesian coordinates (Angst):
4.70180900 2.28339210 4.88855430
5.63035890 4.74971950 4.21801940
3.20559090 3.54569270 6.74214350
3.46605860 5.73179220 5.20304470
3.29160280 2.24502260 5.73141320
6.01763020 3.18961910 4.49619040
2.91361460 5.15422830 6.65514670
4.92488500 6.19559530 4.45128420
3.30075380 1.02185760 6.57172200
2.13966540 2.23971570 4.77420560
6.55929530 2.62446970 3.23351480
7.01172300 3.19491060 5.60943260
1.43778850 5.35787060 6.79111690
3.63696910 5.80409290 7.78310470
3.84155670 8.03431400 4.74374530
4.82704050 6.79011690 3.07603300
5.90233690 6.98905010 5.29295120
3.29218190 7.57371900 5.04895740
--------------------------------------------------------------------------------------------------------
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 1350
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 : 632
total energy-change (2. order) : 0.3747298E+03 (-0.1430631E+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 = 1150.11702790
-Hartree energ DENC = -2941.34772626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52737735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00420886
eigenvalues EBANDS = -267.28750281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.72978532 eV
energy without entropy = 374.73399418 energy(sigma->0) = 374.73118827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.3709153E+03 (-0.3590432E+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 = 1150.11702790
-Hartree energ DENC = -2941.34772626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52737735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00156914
eigenvalues EBANDS = -638.20858163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81448450 eV
energy without entropy = 3.81291535 energy(sigma->0) = 3.81396145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9942097E+02 (-0.9910264E+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 = 1150.11702790
-Hartree energ DENC = -2941.34772626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52737735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01713294
eigenvalues EBANDS = -737.64511184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60648192 eV
energy without entropy = -95.62361486 energy(sigma->0) = -95.61219290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4683796E+01 (-0.4670633E+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 = 1150.11702790
-Hartree energ DENC = -2941.34772626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52737735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02294071
eigenvalues EBANDS = -742.33471561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29027792 eV
energy without entropy = -100.31321863 energy(sigma->0) = -100.29792482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.9592160E-01 (-0.9587793E-01)
number of electron 50.0000033 magnetization
augmentation part 2.6976336 magnetization
Broyden mixing:
rms(total) = 0.22520E+01 rms(broyden)= 0.22511E+01
rms(prec ) = 0.27531E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -2941.34772626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.52737735
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02251979
eigenvalues EBANDS = -742.43021629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38619952 eV
energy without entropy = -100.40871931 energy(sigma->0) = -100.39370611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8543719E+01 (-0.3077636E+01)
number of electron 50.0000029 magnetization
augmentation part 2.1333233 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1884
1.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3043.51264702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22324704
PAW double counting = 3136.74172709 -3075.11773897
entropy T*S EENTRO = 0.03021386
eigenvalues EBANDS = -636.95946163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.84248053 eV
energy without entropy = -91.87269439 energy(sigma->0) = -91.85255182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8011784E+00 (-0.1740302E+00)
number of electron 50.0000028 magnetization
augmentation part 2.0414326 magnetization
Broyden mixing:
rms(total) = 0.47986E+00 rms(broyden)= 0.47979E+00
rms(prec ) = 0.58445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1342 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3070.76704402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.33345182
PAW double counting = 4820.11525182 -4758.61451112
entropy T*S EENTRO = 0.02811909
eigenvalues EBANDS = -610.88874877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04130208 eV
energy without entropy = -91.06942117 energy(sigma->0) = -91.05067511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3758086E+00 (-0.5044067E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0625856 magnetization
Broyden mixing:
rms(total) = 0.16866E+00 rms(broyden)= 0.16865E+00
rms(prec ) = 0.23019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4736
2.2016 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3086.15971439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54620529
PAW double counting = 5542.13511360 -5480.63157852
entropy T*S EENTRO = 0.02356795
eigenvalues EBANDS = -596.33126653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66549350 eV
energy without entropy = -90.68906145 energy(sigma->0) = -90.67334948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9238456E-01 (-0.1358964E-01)
number of electron 50.0000028 magnetization
augmentation part 2.0645758 magnetization
Broyden mixing:
rms(total) = 0.41827E-01 rms(broyden)= 0.41805E-01
rms(prec ) = 0.86389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5642
2.4098 1.0971 1.0971 1.6530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3102.65991843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56951900
PAW double counting = 5851.68229872 -5790.23214407
entropy T*S EENTRO = 0.02133617
eigenvalues EBANDS = -580.70637942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57310894 eV
energy without entropy = -90.59444511 energy(sigma->0) = -90.58022099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9227234E-02 (-0.4353894E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0548548 magnetization
Broyden mixing:
rms(total) = 0.30085E-01 rms(broyden)= 0.30072E-01
rms(prec ) = 0.54148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
2.4849 2.4849 0.9603 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3112.33586248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94242247
PAW double counting = 5860.49789914 -5799.05934236
entropy T*S EENTRO = 0.01988604
eigenvalues EBANDS = -571.38106363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56388170 eV
energy without entropy = -90.58376775 energy(sigma->0) = -90.57051039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4411399E-02 (-0.1295818E-02)
number of electron 50.0000028 magnetization
augmentation part 2.0619042 magnetization
Broyden mixing:
rms(total) = 0.16100E-01 rms(broyden)= 0.16090E-01
rms(prec ) = 0.31366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.6283 2.2854 0.9617 1.2584 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3114.09223454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86972045
PAW double counting = 5777.43701313 -5715.95173354
entropy T*S EENTRO = 0.01927683
eigenvalues EBANDS = -569.60251453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56829310 eV
energy without entropy = -90.58756993 energy(sigma->0) = -90.57471871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1749489E-02 (-0.1957833E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0614133 magnetization
Broyden mixing:
rms(total) = 0.11667E-01 rms(broyden)= 0.11666E-01
rms(prec ) = 0.22514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
3.2277 2.6359 1.6832 0.9692 1.1353 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3116.35230967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95125556
PAW double counting = 5795.10816424 -5733.62392210
entropy T*S EENTRO = 0.01843522
eigenvalues EBANDS = -567.42384494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57004259 eV
energy without entropy = -90.58847781 energy(sigma->0) = -90.57618767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.4437063E-02 (-0.3831258E-03)
number of electron 50.0000028 magnetization
augmentation part 2.0578266 magnetization
Broyden mixing:
rms(total) = 0.67459E-02 rms(broyden)= 0.67353E-02
rms(prec ) = 0.11903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6906
3.6755 2.5501 2.0559 0.9366 1.1124 1.1124 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3118.63341880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98690130
PAW double counting = 5796.98712056 -5735.50020312
entropy T*S EENTRO = 0.01673702
eigenvalues EBANDS = -565.18379572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57447966 eV
energy without entropy = -90.59121667 energy(sigma->0) = -90.58005866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1642694E-02 (-0.7830828E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0590193 magnetization
Broyden mixing:
rms(total) = 0.51968E-02 rms(broyden)= 0.51961E-02
rms(prec ) = 0.88745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
4.0036 2.4265 2.4265 1.1605 1.1605 0.9552 0.9052 1.0206 1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.01854104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99009394
PAW double counting = 5796.40771613 -5734.91734887
entropy T*S EENTRO = 0.01656269
eigenvalues EBANDS = -564.80678430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57612235 eV
energy without entropy = -90.59268504 energy(sigma->0) = -90.58164325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2650407E-02 (-0.6463124E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0586081 magnetization
Broyden mixing:
rms(total) = 0.34025E-02 rms(broyden)= 0.33999E-02
rms(prec ) = 0.57379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8772
5.7786 2.6772 2.3697 1.7312 1.0746 1.0746 1.1191 1.1191 0.9140 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.51954894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.00322091
PAW double counting = 5803.52268099 -5742.03683156
entropy T*S EENTRO = 0.01649805
eigenvalues EBANDS = -564.31697130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57877276 eV
energy without entropy = -90.59527080 energy(sigma->0) = -90.58427210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1649821E-02 (-0.1791189E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0591372 magnetization
Broyden mixing:
rms(total) = 0.31135E-02 rms(broyden)= 0.31129E-02
rms(prec ) = 0.44656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
6.2981 2.9720 2.5596 1.8185 1.1048 1.1048 1.1405 1.1405 1.1284 0.9609
0.8825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.51251687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98970411
PAW double counting = 5799.50206626 -5738.01562609
entropy T*S EENTRO = 0.01620096
eigenvalues EBANDS = -564.31243003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58042258 eV
energy without entropy = -90.59662353 energy(sigma->0) = -90.58582290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.8576292E-03 (-0.2490600E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0596126 magnetization
Broyden mixing:
rms(total) = 0.15477E-02 rms(broyden)= 0.15450E-02
rms(prec ) = 0.23538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
6.3765 2.9529 2.6314 1.7508 1.1254 1.1254 1.1403 1.1403 1.2279 0.9788
0.8652 0.5877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.52829117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98706963
PAW double counting = 5799.04042300 -5737.55313592
entropy T*S EENTRO = 0.01576069
eigenvalues EBANDS = -564.29528554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58128021 eV
energy without entropy = -90.59704089 energy(sigma->0) = -90.58653377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3997359E-03 (-0.1717540E-04)
number of electron 50.0000028 magnetization
augmentation part 2.0589030 magnetization
Broyden mixing:
rms(total) = 0.24145E-02 rms(broyden)= 0.24133E-02
rms(prec ) = 0.31025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
7.2232 3.2957 2.5352 2.1100 1.0665 1.0665 1.2905 1.0679 1.0679 1.0505
1.0505 0.9761 0.7830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.52434187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98845387
PAW double counting = 5801.23189151 -5739.74611722
entropy T*S EENTRO = 0.01565923
eigenvalues EBANDS = -564.29940455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58167994 eV
energy without entropy = -90.59733917 energy(sigma->0) = -90.58689968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.1542960E-03 (-0.3397731E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0591444 magnetization
Broyden mixing:
rms(total) = 0.16053E-02 rms(broyden)= 0.16052E-02
rms(prec ) = 0.20454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.5623 3.6670 2.5849 2.1612 1.4193 1.0594 1.0594 1.1172 1.1172 1.0014
1.0014 0.9344 0.8480 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.44727628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98352300
PAW double counting = 5800.28100754 -5738.79480535
entropy T*S EENTRO = 0.01565016
eigenvalues EBANDS = -564.37211240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58183424 eV
energy without entropy = -90.59748440 energy(sigma->0) = -90.58705096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5243770E-04 (-0.1852902E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0592513 magnetization
Broyden mixing:
rms(total) = 0.76180E-03 rms(broyden)= 0.76133E-03
rms(prec ) = 0.99753E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9385
7.6406 4.1296 2.5895 2.5895 1.7874 1.1035 1.1035 1.1736 1.1736 1.0858
1.0858 0.9407 0.9823 0.9823 0.7091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.43602437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98311722
PAW double counting = 5800.01563597 -5738.52944771
entropy T*S EENTRO = 0.01565599
eigenvalues EBANDS = -564.38300288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58188668 eV
energy without entropy = -90.59754267 energy(sigma->0) = -90.58710534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.7694360E-04 (-0.2669445E-05)
number of electron 50.0000028 magnetization
augmentation part 2.0591762 magnetization
Broyden mixing:
rms(total) = 0.57868E-03 rms(broyden)= 0.57808E-03
rms(prec ) = 0.77605E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.9810 4.5857 2.6374 2.6374 1.9626 1.0867 1.0867 0.9347 0.9347 1.1245
1.1245 1.1145 0.9948 0.8742 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.41771176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98258391
PAW double counting = 5799.75667078 -5738.27043187
entropy T*S EENTRO = 0.01562318
eigenvalues EBANDS = -564.40087697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58196362 eV
energy without entropy = -90.59758680 energy(sigma->0) = -90.58717135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6305304E-05 (-0.2726775E-06)
number of electron 50.0000028 magnetization
augmentation part 2.0591762 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.11702790
-Hartree energ DENC = -3119.42021109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98288320
PAW double counting = 5800.02827505 -5738.54198720
entropy T*S EENTRO = 0.01560201
eigenvalues EBANDS = -564.39871100
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58196993 eV
energy without entropy = -90.59757193 energy(sigma->0) = -90.58717059
--------------------------------------------------------------------------------------------------------
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 -79.6287 2 -79.5154 3 -79.6585 4 -79.6066 5 -93.1097
6 -93.0244 7 -93.1440 8 -93.3415 9 -39.6380 10 -39.6399
11 -39.5602 12 -39.5626 13 -39.6907 14 -39.6898 15 -40.7614
16 -39.7996 17 -39.6869 18 -41.1152
E-fermi : -5.6733 XC(G=0): -2.5487 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2654 2.00000
2 -23.7354 2.00000
3 -23.6648 2.00000
4 -23.1025 2.00000
5 -14.2533 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.749 20.552 0.052 0.028 -0.006 -0.066 -0.035 0.008
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-0.022 0.028 0.012 -10.235 0.057 -0.016 12.641 -0.077
0.005 -0.006 -0.042 0.057 -10.336 0.056 -0.077 12.775
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0.028 -0.035 -0.016 12.641 -0.077 0.022 -15.531 0.103
-0.006 0.008 0.056 -0.077 12.775 -0.076 0.103 -15.712
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.143 0.075 -0.017 0.058 0.030 -0.007
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0.143 0.133 2.270 -0.028 0.082 0.282 -0.017 0.057
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-0.007 -0.003 0.057 -0.079 0.415 0.016 -0.022 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 194.53569 1284.05862 -328.47937 -71.45321 -103.20127 -699.04540
Hartree 890.10615 1709.27297 520.04043 -58.00271 -71.32200 -462.88415
E(xc) -204.45716 -203.81129 -204.93908 -0.06372 -0.10092 -0.62416
Local -1661.32567 -3550.91813 -783.00876 130.30541 171.04408 1140.68889
n-local 13.84980 14.60240 15.01864 0.97447 0.13496 0.66164
augment 7.63479 6.92710 7.97347 -0.18602 0.09653 0.61960
Kinetic 747.21892 733.44366 761.29541 -4.44010 3.68226 21.25208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9044156 1.1083739 -4.5662005 -2.8658749 0.3336424 0.6684922
in kB -7.8577434 1.7758116 -7.3158629 -4.5916398 0.5345542 1.0710430
external PRESSURE = -4.4659316 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.194E+03 0.694E+02 0.440E+02 -.211E+03 -.783E+02 -.205E+01 0.167E+02 0.894E+01 -.269E-02 -.932E-03 0.115E-02
-.154E+03 -.475E+02 0.128E+03 0.161E+03 0.494E+02 -.138E+03 -.609E+01 -.248E+01 0.101E+02 -.142E-02 0.217E-02 0.127E-03
0.740E+02 0.693E+02 -.204E+03 -.696E+02 -.761E+02 0.225E+03 -.439E+01 0.641E+01 -.210E+02 -.189E-02 0.181E-02 0.456E-02
0.132E+03 -.116E+03 0.546E+02 -.146E+03 0.117E+03 -.690E+02 0.144E+02 -.136E+01 0.145E+02 -.546E-02 0.875E-03 0.471E-03
0.117E+03 0.147E+03 -.805E+01 -.119E+03 -.150E+03 0.811E+01 0.211E+01 0.237E+01 -.136E-01 -.296E-02 0.759E-03 0.260E-02
-.171E+03 0.800E+02 0.399E+02 0.174E+03 -.804E+02 -.403E+02 -.320E+01 0.506E+00 0.378E+00 0.655E-03 0.134E-02 0.128E-03
0.104E+03 -.954E+02 -.138E+03 -.105E+03 0.963E+02 0.141E+03 0.954E+00 -.785E+00 -.299E+01 -.430E-03 0.672E-03 -.900E-03
-.594E+02 -.168E+03 0.626E+02 0.648E+02 0.168E+03 -.645E+02 -.562E+01 -.353E+00 0.236E+01 -.353E-02 0.508E-04 0.144E-02
0.981E+01 0.427E+02 -.279E+02 -.981E+01 -.453E+02 0.297E+02 -.341E-01 0.264E+01 -.182E+01 -.421E-03 -.368E-03 0.459E-03
0.447E+02 0.170E+02 0.279E+02 -.470E+02 -.170E+02 -.298E+02 0.239E+01 0.300E-01 0.199E+01 -.433E-03 0.716E-04 0.935E-04
-.300E+02 0.229E+02 0.417E+02 0.313E+02 -.241E+02 -.444E+02 -.115E+01 0.120E+01 0.273E+01 0.210E-03 -.442E-04 -.446E-03
-.455E+02 0.895E+01 -.288E+02 0.476E+02 -.907E+01 0.311E+02 -.209E+01 -.516E-01 -.233E+01 0.528E-03 0.216E-03 0.582E-03
0.501E+02 -.142E+02 -.165E+02 -.531E+02 0.147E+02 0.166E+02 0.310E+01 -.387E+00 -.333E+00 -.118E-04 0.148E-03 0.165E-03
-.102E+02 -.262E+02 -.480E+02 0.118E+02 0.276E+02 0.504E+02 -.153E+01 -.136E+01 -.242E+01 -.284E-03 0.162E-03 0.220E-03
-.536E+01 -.412E+02 0.124E+02 0.787E+01 0.447E+02 -.140E+02 -.310E+01 -.299E+01 0.178E+01 -.480E-03 -.100E-03 0.277E-03
-.297E+01 -.283E+02 0.471E+02 0.249E+01 0.294E+02 -.496E+02 0.967E-01 -.120E+01 0.289E+01 -.424E-03 0.151E-03 -.360E-03
-.368E+02 -.348E+02 -.186E+02 0.383E+02 0.362E+02 0.202E+02 -.204E+01 -.155E+01 -.163E+01 -.356E-04 0.214E-03 0.440E-03
0.311E+02 -.305E+02 -.447E+01 -.341E+02 0.288E+02 0.598E+01 0.353E+01 0.273E+01 -.191E+01 -.495E-03 -.541E-03 0.377E-03
-----------------------------------------------------------------------------------------------
0.476E+01 -.202E+02 -.113E+02 -.782E-13 0.746E-13 0.151E-13 -.474E+01 0.201E+02 0.113E+02 -.196E-01 0.666E-02 0.114E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70181 2.28339 4.88855 0.019701 0.037081 -0.014354
5.63036 4.74972 4.21802 0.456814 -0.508303 -0.285522
3.20559 3.54569 6.74214 -0.027381 -0.371842 -0.007182
3.46606 5.73179 5.20304 0.371073 -0.144908 0.062574
3.29160 2.24502 5.73141 0.072659 -0.027697 0.049823
6.01763 3.18962 4.49619 0.036285 0.039651 -0.085215
2.91361 5.15423 6.65515 0.025405 0.111920 -0.128756
4.92489 6.19560 4.45128 -0.225076 -0.473600 0.382679
3.30075 1.02186 6.57172 -0.032640 -0.015629 0.025573
2.13967 2.23972 4.77421 0.126122 0.050305 0.068082
6.55930 2.62447 3.23351 0.060017 -0.042347 0.044133
7.01172 3.19491 5.60943 -0.037510 -0.163332 -0.009614
1.43779 5.35787 6.79112 0.150713 0.120684 -0.210298
3.63697 5.80409 7.78310 0.028310 0.033063 -0.039721
3.84156 8.03431 4.74375 -0.599682 0.496953 0.221200
4.82704 6.79012 3.07603 -0.381382 -0.040045 0.371703
5.90234 6.98905 5.29295 -0.554835 -0.093597 -0.041235
3.29218 7.57372 5.04896 0.511409 0.991642 -0.403870
-----------------------------------------------------------------------------------
total drift: -0.001473 -0.030432 0.018575
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5819699250 eV
energy without entropy= -90.5975719334 energy(sigma->0) = -90.58717059
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
2 1.232 2.996 0.004 4.233
3 1.239 2.970 0.006 4.215
4 1.239 2.952 0.005 4.196
5 0.672 0.954 0.303 1.929
6 0.671 0.957 0.312 1.939
7 0.673 0.956 0.303 1.931
8 0.669 0.922 0.291 1.882
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.15 15.69 1.23 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): 159.485
User time (sec): 158.605
System time (sec): 0.880
Elapsed time (sec): 159.682
Maximum memory used (kb): 891484.
Average memory used (kb): N/A
Minor page faults: 149104
Major page faults: 0
Voluntary context switches: 2727