iterations/neb0_image03_iter271_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 09:09:05
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 0.458 0.266 0.486- 6 1.63 5 1.64
2 0.541 0.494 0.370- 6 1.64 8 1.65
3 0.303 0.358 0.689- 5 1.63 7 1.65
4 0.301 0.625 0.630- 18 0.96 7 1.65
5 0.325 0.241 0.578- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.587 0.349 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.251 0.508 0.736- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.567 0.656 0.366- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.342 0.112 0.650- 5 1.48
10 0.206 0.238 0.487- 5 1.50
11 0.647 0.270 0.320- 6 1.48
12 0.683 0.369 0.543- 6 1.49
13 0.103 0.501 0.750- 7 1.50
14 0.317 0.543 0.864- 7 1.48
15 0.433 0.720 0.347- 8 1.49
16 0.655 0.691 0.252- 8 1.48
17 0.627 0.703 0.493- 8 1.49
18 0.264 0.628 0.541- 4 0.96
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)
0.457574080 0.266151520 0.485693230
0.540952060 0.493938700 0.370092490
0.303461620 0.358389120 0.689354530
0.300919890 0.625428240 0.630480780
0.324686650 0.240986230 0.577777890
0.587077240 0.348841360 0.430250480
0.251447710 0.507603830 0.735501160
0.566648120 0.656454660 0.365883410
0.341867870 0.112242080 0.649684680
0.205944070 0.237571900 0.486768770
0.646992160 0.269526320 0.320220440
0.683033360 0.369338460 0.542849930
0.102577630 0.500722340 0.749652480
0.317438840 0.542737820 0.863603690
0.432962080 0.720181470 0.346527590
0.654759000 0.691339420 0.251932210
0.627338250 0.703118680 0.493477380
0.264405460 0.627945880 0.541306420
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)
0.45757408 0.26615152 0.48569323
0.54095206 0.49393870 0.37009249
0.30346162 0.35838912 0.68935453
0.30091989 0.62542824 0.63048078
0.32468665 0.24098623 0.57777789
0.58707724 0.34884136 0.43025048
0.25144771 0.50760383 0.73550116
0.56664812 0.65645466 0.36588341
0.34186787 0.11224208 0.64968468
0.20594407 0.23757190 0.48676877
0.64699216 0.26952632 0.32022044
0.68303336 0.36933846 0.54284993
0.10257763 0.50072234 0.74965248
0.31743884 0.54273782 0.86360369
0.43296208 0.72018147 0.34652759
0.65475900 0.69133942 0.25193221
0.62733825 0.70311868 0.49347738
0.26440546 0.62794588 0.54130642
position of ions in cartesian coordinates (Angst):
4.57574080 2.66151520 4.85693230
5.40952060 4.93938700 3.70092490
3.03461620 3.58389120 6.89354530
3.00919890 6.25428240 6.30480780
3.24686650 2.40986230 5.77777890
5.87077240 3.48841360 4.30250480
2.51447710 5.07603830 7.35501160
5.66648120 6.56454660 3.65883410
3.41867870 1.12242080 6.49684680
2.05944070 2.37571900 4.86768770
6.46992160 2.69526320 3.20220440
6.83033360 3.69338460 5.42849930
1.02577630 5.00722340 7.49652480
3.17438840 5.42737820 8.63603690
4.32962080 7.20181470 3.46527590
6.54759000 6.91339420 2.51932210
6.27338250 7.03118680 4.93477380
2.64405460 6.27945880 5.41306420
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3638647E+03 (-0.1432914E+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 = 845.20411385
-Hartree energ DENC = -2638.58932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83588345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167800
eigenvalues EBANDS = -275.31246540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.86470506 eV
energy without entropy = 363.86302707 energy(sigma->0) = 363.86414573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3620970E+03 (-0.3496545E+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 = 845.20411385
-Hartree energ DENC = -2638.58932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83588345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164297
eigenvalues EBANDS = -637.40942091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.76771452 eV
energy without entropy = 1.76607155 energy(sigma->0) = 1.76716686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9783316E+02 (-0.9752283E+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 = 845.20411385
-Hartree energ DENC = -2638.58932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83588345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02083469
eigenvalues EBANDS = -735.26176911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.06544196 eV
energy without entropy = -96.08627665 energy(sigma->0) = -96.07238685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4284573E+01 (-0.4274307E+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 = 845.20411385
-Hartree energ DENC = -2638.58932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83588345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02575690
eigenvalues EBANDS = -739.55126458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35001522 eV
energy without entropy = -100.37577212 energy(sigma->0) = -100.35860085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8289155E-01 (-0.8286736E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6811451 magnetization
Broyden mixing:
rms(total) = 0.22345E+01 rms(broyden)= 0.22334E+01
rms(prec ) = 0.27467E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2638.58932283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83588345
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02546081
eigenvalues EBANDS = -739.63386004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43290677 eV
energy without entropy = -100.45836758 energy(sigma->0) = -100.44139371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8712275E+01 (-0.3142999E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1172917 magnetization
Broyden mixing:
rms(total) = 0.11756E+01 rms(broyden)= 0.11752E+01
rms(prec ) = 0.13099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2742.39857545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63474330
PAW double counting = 3118.40123177 -3056.83231009
entropy T*S EENTRO = 0.02549976
eigenvalues EBANDS = -632.39048591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72063158 eV
energy without entropy = -91.74613134 energy(sigma->0) = -91.72913150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8438449E+00 (-0.1805986E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0300046 magnetization
Broyden mixing:
rms(total) = 0.48487E+00 rms(broyden)= 0.48480E+00
rms(prec ) = 0.59242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1338 1.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2768.91711424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74913350
PAW double counting = 4761.77739444 -4700.32574204
entropy T*S EENTRO = 0.02507954
eigenvalues EBANDS = -607.02480291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87678667 eV
energy without entropy = -90.90186621 energy(sigma->0) = -90.88514651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3913883E+00 (-0.5557653E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0516723 magnetization
Broyden mixing:
rms(total) = 0.17025E+00 rms(broyden)= 0.17023E+00
rms(prec ) = 0.23234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.2009 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2784.16713061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00620876
PAW double counting = 5482.27628953 -5420.83083248
entropy T*S EENTRO = 0.02423062
eigenvalues EBANDS = -592.63342920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48539835 eV
energy without entropy = -90.50962896 energy(sigma->0) = -90.49347522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9074906E-01 (-0.1373390E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0556175 magnetization
Broyden mixing:
rms(total) = 0.43981E-01 rms(broyden)= 0.43958E-01
rms(prec ) = 0.88037E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.3645 1.1098 1.1098 1.4804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2800.27518369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04477325
PAW double counting = 5795.37966253 -5733.98865245
entropy T*S EENTRO = 0.02409209
eigenvalues EBANDS = -577.41860607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39464929 eV
energy without entropy = -90.41874138 energy(sigma->0) = -90.40267999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5982019E-02 (-0.4830699E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0447554 magnetization
Broyden mixing:
rms(total) = 0.33703E-01 rms(broyden)= 0.33687E-01
rms(prec ) = 0.57797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.1713 2.1713 0.8971 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2808.86579053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40997751
PAW double counting = 5830.10510282 -5768.72850356
entropy T*S EENTRO = 0.02385618
eigenvalues EBANDS = -569.17257473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38866727 eV
energy without entropy = -90.41252345 energy(sigma->0) = -90.39661933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3659547E-02 (-0.6905452E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0474442 magnetization
Broyden mixing:
rms(total) = 0.13124E-01 rms(broyden)= 0.13121E-01
rms(prec ) = 0.34653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
2.6492 2.0940 1.0527 1.0527 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2809.65788243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35680030
PAW double counting = 5781.74519078 -5720.33678061
entropy T*S EENTRO = 0.02377782
eigenvalues EBANDS = -568.36269771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39232682 eV
energy without entropy = -90.41610463 energy(sigma->0) = -90.40025276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3790619E-02 (-0.7015370E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0508572 magnetization
Broyden mixing:
rms(total) = 0.12971E-01 rms(broyden)= 0.12963E-01
rms(prec ) = 0.24313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.7049 2.7049 1.1685 1.1685 0.9822 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2812.44201768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43795132
PAW double counting = 5779.88802832 -5718.46634317
entropy T*S EENTRO = 0.02362594
eigenvalues EBANDS = -565.67662720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39611744 eV
energy without entropy = -90.41974337 energy(sigma->0) = -90.40399275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 826
total energy-change (2. order) :-0.3845467E-02 (-0.1681390E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0497508 magnetization
Broyden mixing:
rms(total) = 0.85644E-02 rms(broyden)= 0.85625E-02
rms(prec ) = 0.15179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
3.4737 2.4764 2.1068 0.9324 1.0784 1.0784 1.0499 1.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2813.62897263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43108848
PAW double counting = 5759.57340869 -5698.14607666
entropy T*S EENTRO = 0.02358272
eigenvalues EBANDS = -564.49225855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39996290 eV
energy without entropy = -90.42354562 energy(sigma->0) = -90.40782381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3157139E-02 (-0.1247191E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0482726 magnetization
Broyden mixing:
rms(total) = 0.60477E-02 rms(broyden)= 0.60457E-02
rms(prec ) = 0.93596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7234
4.3484 2.4751 2.4751 0.9818 0.9818 1.1621 1.1621 1.0510 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.05024958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47536406
PAW double counting = 5775.29879142 -5713.87289106
entropy T*S EENTRO = 0.02348049
eigenvalues EBANDS = -563.11688042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40312004 eV
energy without entropy = -90.42660054 energy(sigma->0) = -90.41094687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2232425E-02 (-0.3947728E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0479762 magnetization
Broyden mixing:
rms(total) = 0.34316E-02 rms(broyden)= 0.34308E-02
rms(prec ) = 0.55086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8381
5.5092 2.6520 2.4079 1.6225 1.0382 1.0382 1.1009 1.1009 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.48443612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48167019
PAW double counting = 5774.59361306 -5713.16918675
entropy T*S EENTRO = 0.02345222
eigenvalues EBANDS = -562.68973010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40535247 eV
energy without entropy = -90.42880469 energy(sigma->0) = -90.41316987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1378356E-02 (-0.4482061E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0494721 magnetization
Broyden mixing:
rms(total) = 0.27984E-02 rms(broyden)= 0.27959E-02
rms(prec ) = 0.40163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8595
5.8481 2.8468 2.5866 1.0405 1.0405 1.5439 1.3581 1.1522 1.1522 0.9606
0.9254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.34331984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46348757
PAW double counting = 5768.79523289 -5707.36761097
entropy T*S EENTRO = 0.02345282
eigenvalues EBANDS = -562.81723833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40673082 eV
energy without entropy = -90.43018364 energy(sigma->0) = -90.41454843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.7839567E-03 (-0.1454898E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0489573 magnetization
Broyden mixing:
rms(total) = 0.11500E-02 rms(broyden)= 0.11491E-02
rms(prec ) = 0.16400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
6.4223 2.9990 2.3606 2.3606 1.0485 1.0485 1.3515 1.1318 1.1318 1.1533
0.9424 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.44674400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46654754
PAW double counting = 5772.48240063 -5711.05652169
entropy T*S EENTRO = 0.02344698
eigenvalues EBANDS = -562.71590928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40751478 eV
energy without entropy = -90.43096176 energy(sigma->0) = -90.41533044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2823716E-03 (-0.6551513E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0487828 magnetization
Broyden mixing:
rms(total) = 0.11264E-02 rms(broyden)= 0.11258E-02
rms(prec ) = 0.14894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
6.9890 3.6498 2.5377 2.2301 1.0490 1.0490 1.4392 1.1024 1.1024 1.0767
1.0767 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.39603060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46309137
PAW double counting = 5772.37838280 -5710.95231850
entropy T*S EENTRO = 0.02342516
eigenvalues EBANDS = -562.76361242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40779715 eV
energy without entropy = -90.43122231 energy(sigma->0) = -90.41560554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9218368E-04 (-0.8895776E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0488406 magnetization
Broyden mixing:
rms(total) = 0.56070E-03 rms(broyden)= 0.56064E-03
rms(prec ) = 0.77713E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9395
7.2161 3.8709 2.5211 2.2728 1.0619 1.0619 1.4542 1.3022 1.3022 1.1288
1.1288 1.0438 0.8944 0.8944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.38866815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46280698
PAW double counting = 5772.43225186 -5711.00594880
entropy T*S EENTRO = 0.02342443
eigenvalues EBANDS = -562.77102069
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40788934 eV
energy without entropy = -90.43131376 energy(sigma->0) = -90.41569748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.7118870E-04 (-0.2599471E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0490533 magnetization
Broyden mixing:
rms(total) = 0.63432E-03 rms(broyden)= 0.63351E-03
rms(prec ) = 0.82103E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
7.4107 4.3104 2.5960 2.5960 1.5986 1.5986 1.0987 1.0987 1.0978 1.0978
1.1237 1.1237 0.9479 0.9479 0.8425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.36527148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46172907
PAW double counting = 5771.79566111 -5710.36894169
entropy T*S EENTRO = 0.02342587
eigenvalues EBANDS = -562.79382844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40796052 eV
energy without entropy = -90.43138639 energy(sigma->0) = -90.41576915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3433435E-04 (-0.5328807E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0489995 magnetization
Broyden mixing:
rms(total) = 0.23578E-03 rms(broyden)= 0.23570E-03
rms(prec ) = 0.30752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9563
7.6426 4.7273 2.7940 2.4431 1.9644 1.1420 1.1420 1.3385 1.0753 1.0753
1.1181 1.1181 1.0006 1.0006 0.8596 0.8596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.37210695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46225129
PAW double counting = 5772.16616013 -5710.73971813
entropy T*S EENTRO = 0.02342400
eigenvalues EBANDS = -562.78727024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40799486 eV
energy without entropy = -90.43141886 energy(sigma->0) = -90.41580286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6359855E-05 (-0.4479156E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0489995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 845.20411385
-Hartree energ DENC = -2815.37743889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46258783
PAW double counting = 5772.32709744 -5710.90074002
entropy T*S EENTRO = 0.02342435
eigenvalues EBANDS = -562.78219696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40800122 eV
energy without entropy = -90.43142557 energy(sigma->0) = -90.41580933
--------------------------------------------------------------------------------------------------------
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 -79.7147 2 -79.6437 3 -79.6483 4 -79.6702 5 -93.1059
6 -93.0718 7 -92.9788 8 -92.7131 9 -39.6458 10 -39.6214
11 -39.5989 12 -39.5890 13 -39.5345 14 -39.5747 15 -39.6863
16 -39.7323 17 -39.6680 18 -44.0816
E-fermi : -5.7662 XC(G=0): -2.6702 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2453 2.00000
2 -24.0266 2.00000
3 -23.6613 2.00000
4 -23.3518 2.00000
5 -14.1511 2.00000
6 -13.4137 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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--------------------------------------------------------------------------------------------------------
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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-16.770 20.578 0.037 0.023 -0.002 -0.046 -0.029 0.002
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-0.018 0.023 0.024 -10.262 0.067 -0.032 12.678 -0.090
0.001 -0.002 -0.048 0.067 -10.342 0.064 -0.090 12.785
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.066 -0.092 0.406 0.019 -0.026 0.075
------------------------ 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 -62.60491 882.61915 25.18773 45.74008 -103.89334 -601.19209
Hartree 710.84560 1342.38095 762.14353 14.96722 -55.18316 -444.74700
E(xc) -204.45050 -203.70312 -204.24452 0.08772 -0.11624 -0.21798
Local -1238.70000 -2786.33774 -1360.99917 -56.98388 153.43392 1040.68089
n-local 15.99539 15.82559 17.11548 0.25894 -0.36167 -0.13837
augment 8.00836 7.09086 6.80488 -0.18196 0.27904 -0.02802
Kinetic 760.24511 732.34581 743.82261 -3.95679 5.82351 5.68258
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1278895 -2.2454542 -2.6364043 -0.0686711 -0.0179323 0.0400100
in kB -5.0114337 -3.5976158 -4.2239871 -0.1100234 -0.0287307 0.0641032
external PRESSURE = -4.2776789 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.153E+03 0.585E+02 0.319E+02 -.165E+03 -.658E+02 -.619E+00 0.117E+02 0.730E+01 -.460E-04 -.652E-03 -.243E-03
-.228E+02 -.431E+02 0.125E+03 0.856E+01 0.396E+02 -.136E+03 0.143E+02 0.335E+01 0.113E+02 -.460E-03 -.357E-04 -.306E-03
0.448E+02 0.751E+02 -.144E+03 -.389E+02 -.806E+02 0.157E+03 -.592E+01 0.552E+01 -.135E+02 -.316E-03 -.168E-03 0.214E-03
0.870E+01 -.183E+03 -.218E+02 0.170E+02 0.206E+03 0.395E+02 -.256E+02 -.222E+02 -.175E+02 -.287E-03 0.311E-03 -.195E-03
0.934E+02 0.145E+03 0.284E+01 -.958E+02 -.148E+03 -.295E+01 0.232E+01 0.260E+01 0.211E-01 0.935E-04 0.170E-03 0.134E-03
-.155E+03 0.669E+02 0.274E+02 0.159E+03 -.678E+02 -.273E+02 -.374E+01 0.926E+00 0.132E-01 -.424E-03 0.169E-03 -.184E-03
0.945E+02 -.436E+02 -.137E+03 -.961E+02 0.451E+02 0.140E+03 0.161E+01 -.153E+01 -.228E+01 -.166E-03 -.558E-03 0.117E-03
-.480E+02 -.143E+03 0.420E+02 0.486E+02 0.146E+03 -.418E+02 -.833E+00 -.308E+01 -.645E-01 -.234E-03 -.420E-03 -.570E-04
0.292E+01 0.451E+02 -.223E+02 -.253E+01 -.479E+02 0.238E+02 -.372E+00 0.279E+01 -.156E+01 -.583E-04 -.119E-03 0.194E-04
0.433E+02 0.169E+02 0.272E+02 -.456E+02 -.169E+02 -.290E+02 0.246E+01 0.865E-01 0.189E+01 -.885E-04 -.317E-04 -.196E-04
-.298E+02 0.286E+02 0.350E+02 0.311E+02 -.304E+02 -.374E+02 -.129E+01 0.172E+01 0.239E+01 0.600E-04 -.127E-03 -.338E-04
-.431E+02 0.253E+01 -.287E+02 0.451E+02 -.209E+01 0.310E+02 -.200E+01 -.414E+00 -.236E+01 0.888E-04 -.348E-04 0.361E-04
0.480E+02 -.355E+01 -.167E+02 -.510E+02 0.346E+01 0.169E+02 0.308E+01 0.153E+00 -.326E+00 -.716E-04 -.168E-04 0.193E-04
-.914E+01 -.141E+02 -.468E+02 0.106E+02 0.149E+02 0.496E+02 -.144E+01 -.773E+00 -.278E+01 -.224E-04 0.316E-04 0.791E-04
0.247E+02 -.301E+02 0.173E+02 -.274E+02 0.315E+02 -.177E+02 0.274E+01 -.132E+01 0.410E+00 -.959E-04 0.111E-03 0.346E-05
-.260E+02 -.202E+02 0.316E+02 0.280E+02 0.210E+02 -.342E+02 -.187E+01 -.751E+00 0.244E+01 0.425E-04 0.875E-04 -.767E-04
-.252E+02 -.265E+02 -.245E+02 0.265E+02 0.275E+02 0.272E+02 -.125E+01 -.986E+00 -.270E+01 -.768E-05 0.888E-04 0.378E-04
0.458E+02 -.238E+02 0.846E+02 -.490E+02 0.242E+02 -.928E+02 0.306E+01 -.441E+00 0.791E+01 -.151E-03 0.545E-04 -.301E-03
-----------------------------------------------------------------------------------------------
0.154E+02 0.267E+01 0.944E+01 0.284E-13 -.114E-12 0.000E+00 -.154E+02 -.266E+01 -.944E+01 -.214E-02 -.114E-02 -.755E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57574 2.66152 4.85693 -0.079332 -0.034373 0.004326
5.40952 4.93939 3.70092 0.024884 -0.112258 -0.030941
3.03462 3.58389 6.89355 0.020434 0.078019 0.081835
3.00920 6.25428 6.30481 0.072475 -0.008891 0.284479
3.24687 2.40986 5.77778 -0.125448 -0.086177 -0.086131
5.87077 3.48841 4.30250 0.131867 0.002224 0.054700
2.51448 5.07604 7.35501 -0.000090 -0.041607 0.072118
5.66648 6.56455 3.65883 -0.278703 0.042938 0.119206
3.41868 1.12242 6.49685 0.013023 -0.019176 0.010823
2.05944 2.37572 4.86769 0.066984 -0.001862 0.029819
6.46992 2.69526 3.20220 0.017811 -0.046218 -0.026279
6.83033 3.69338 5.42850 -0.006825 0.017397 -0.031008
1.02578 5.00722 7.49652 0.089678 0.059847 -0.094822
3.17439 5.42738 8.63604 -0.002699 -0.018721 -0.006664
4.32962 7.20181 3.46528 0.040969 0.062724 0.000273
6.54759 6.91339 2.51932 0.112615 0.030253 -0.130040
6.27338 7.03119 4.93477 0.056189 0.039887 0.039555
2.64405 6.27946 5.41306 -0.153831 0.035992 -0.291251
-----------------------------------------------------------------------------------
total drift: -0.011244 0.013882 -0.005207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4080012190 eV
energy without entropy= -90.4314255666 energy(sigma->0) = -90.41580933
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.223
2 1.234 2.977 0.005 4.216
3 1.234 2.980 0.005 4.219
4 1.245 2.949 0.011 4.204
5 0.669 0.959 0.314 1.942
6 0.670 0.962 0.314 1.945
7 0.674 0.958 0.299 1.931
8 0.688 0.982 0.205 1.876
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.677
User time (sec): 158.329
System time (sec): 1.348
Elapsed time (sec): 159.825
Maximum memory used (kb): 885096.
Average memory used (kb): N/A
Minor page faults: 168414
Major page faults: 0
Voluntary context switches: 3937