./iterations/neb0_image05_iter234_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 07:25:10
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 0.473 0.255 0.492- 6 1.63 5 1.64
2 0.575 0.503 0.511- 6 1.65 8 1.66
3 0.271 0.366 0.630- 5 1.64 7 1.64
4 0.174 0.605 0.531- 18 0.97 7 1.65
5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.606 0.347 0.470- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.236 0.523 0.660- 13 1.47 14 1.48 3 1.64 4 1.65
8 0.571 0.658 0.451- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.338 0.123 0.664- 5 1.49
10 0.232 0.183 0.453- 5 1.49
11 0.648 0.336 0.327- 6 1.50
12 0.714 0.293 0.559- 6 1.49
13 0.137 0.528 0.769- 7 1.47
14 0.363 0.592 0.693- 7 1.48
15 0.503 0.746 0.549- 8 1.49
16 0.491 0.654 0.324- 8 1.50
17 0.711 0.708 0.427- 8 1.50
18 0.241 0.625 0.463- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473343820 0.254710330 0.491956280
0.574529760 0.503216310 0.510589680
0.270616070 0.365858180 0.629902740
0.173793930 0.604992680 0.530521630
0.325875900 0.228880080 0.559608270
0.606490210 0.346986650 0.470125920
0.236126950 0.523340400 0.659902350
0.571290210 0.658021310 0.450912420
0.337944110 0.123043950 0.663502510
0.231559300 0.183046220 0.453389050
0.647994350 0.335753310 0.326877660
0.713503930 0.292612820 0.559179370
0.137476980 0.527507940 0.769243620
0.363125530 0.591931280 0.692835140
0.503104300 0.746248920 0.549083490
0.491205920 0.653952470 0.323715460
0.710876500 0.707800310 0.426762170
0.241228260 0.624614900 0.462950430
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)
0.47334382 0.25471033 0.49195628
0.57452976 0.50321631 0.51058968
0.27061607 0.36585818 0.62990274
0.17379393 0.60499268 0.53052163
0.32587590 0.22888008 0.55960827
0.60649021 0.34698665 0.47012592
0.23612695 0.52334040 0.65990235
0.57129021 0.65802131 0.45091242
0.33794411 0.12304395 0.66350251
0.23155930 0.18304622 0.45338905
0.64799435 0.33575331 0.32687766
0.71350393 0.29261282 0.55917937
0.13747698 0.52750794 0.76924362
0.36312553 0.59193128 0.69283514
0.50310430 0.74624892 0.54908349
0.49120592 0.65395247 0.32371546
0.71087650 0.70780031 0.42676217
0.24122826 0.62461490 0.46295043
position of ions in cartesian coordinates (Angst):
4.73343820 2.54710330 4.91956280
5.74529760 5.03216310 5.10589680
2.70616070 3.65858180 6.29902740
1.73793930 6.04992680 5.30521630
3.25875900 2.28880080 5.59608270
6.06490210 3.46986650 4.70125920
2.36126950 5.23340400 6.59902350
5.71290210 6.58021310 4.50912420
3.37944110 1.23043950 6.63502510
2.31559300 1.83046220 4.53389050
6.47994350 3.35753310 3.26877660
7.13503930 2.92612820 5.59179370
1.37476980 5.27507940 7.69243620
3.63125530 5.91931280 6.92835140
5.03104300 7.46248920 5.49083490
4.91205920 6.53952470 3.23715460
7.10876500 7.07800310 4.26762170
2.41228260 6.24614900 4.62950430
--------------------------------------------------------------------------------------------------------
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 1347
Maximum index for augmentation-charges 4072 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3679588E+03 (-0.1430257E+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 = 914.44179381
-Hartree energ DENC = -2709.11717934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90186594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00245501
eigenvalues EBANDS = -269.99498565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.95876776 eV
energy without entropy = 367.95631275 energy(sigma->0) = 367.95794942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3644615E+03 (-0.3496659E+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 = 914.44179381
-Hartree energ DENC = -2709.11717934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90186594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164845
eigenvalues EBANDS = -634.45572030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49722655 eV
energy without entropy = 3.49557810 energy(sigma->0) = 3.49667707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9910343E+02 (-0.9875874E+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 = 914.44179381
-Hartree energ DENC = -2709.11717934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90186594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01396069
eigenvalues EBANDS = -733.57146050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60620142 eV
energy without entropy = -95.62016210 energy(sigma->0) = -95.61085498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4491284E+01 (-0.4479996E+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 = 914.44179381
-Hartree energ DENC = -2709.11717934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90186594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01518660
eigenvalues EBANDS = -738.06397056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09748557 eV
energy without entropy = -100.11267216 energy(sigma->0) = -100.10254776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8781561E-01 (-0.8777543E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6710612 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27301E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2709.11717934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90186594
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01502192
eigenvalues EBANDS = -738.15162150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18530118 eV
energy without entropy = -100.20032310 energy(sigma->0) = -100.19030849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8597860E+01 (-0.3111430E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1051585 magnetization
Broyden mixing:
rms(total) = 0.11665E+01 rms(broyden)= 0.11661E+01
rms(prec ) = 0.13005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2811.69611724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64875475
PAW double counting = 3103.39997747 -3041.80719604
entropy T*S EENTRO = 0.02141140
eigenvalues EBANDS = -632.23121672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58744139 eV
energy without entropy = -91.60885278 energy(sigma->0) = -91.59457852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8252996E+00 (-0.1746879E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0226065 magnetization
Broyden mixing:
rms(total) = 0.48212E+00 rms(broyden)= 0.48206E+00
rms(prec ) = 0.58805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.1299 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2837.49208067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71441531
PAW double counting = 4711.90034041 -4650.40606851
entropy T*S EENTRO = 0.02073430
eigenvalues EBANDS = -607.57642764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76214179 eV
energy without entropy = -90.78287610 energy(sigma->0) = -90.76905323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3786133E+00 (-0.5517743E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0444222 magnetization
Broyden mixing:
rms(total) = 0.16466E+00 rms(broyden)= 0.16465E+00
rms(prec ) = 0.22591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1948 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2852.86824611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97018069
PAW double counting = 5441.61721058 -5380.13403988
entropy T*S EENTRO = 0.02179323
eigenvalues EBANDS = -593.06737203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38352853 eV
energy without entropy = -90.40532176 energy(sigma->0) = -90.39079294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8546333E-01 (-0.1283558E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0475510 magnetization
Broyden mixing:
rms(total) = 0.43832E-01 rms(broyden)= 0.43805E-01
rms(prec ) = 0.88899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5121
2.3776 1.1086 1.1086 1.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2868.62906471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97264110
PAW double counting = 5742.45397734 -5681.02969016
entropy T*S EENTRO = 0.02554037
eigenvalues EBANDS = -578.16841415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29806520 eV
energy without entropy = -90.32360557 energy(sigma->0) = -90.30657866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9209100E-02 (-0.4130555E-02)
number of electron 49.9999938 magnetization
augmentation part 2.0373582 magnetization
Broyden mixing:
rms(total) = 0.32109E-01 rms(broyden)= 0.32089E-01
rms(prec ) = 0.56649E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
2.1425 2.1425 1.0842 1.0842 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2876.88963292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31827084
PAW double counting = 5780.74250486 -5719.33314442
entropy T*S EENTRO = 0.02501158
eigenvalues EBANDS = -570.22881104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28885610 eV
energy without entropy = -90.31386768 energy(sigma->0) = -90.29719329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2215532E-02 (-0.4919288E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0376975 magnetization
Broyden mixing:
rms(total) = 0.17499E-01 rms(broyden)= 0.17497E-01
rms(prec ) = 0.39007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.4561 2.2572 0.9519 0.9519 1.1317 1.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2878.14039671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30395646
PAW double counting = 5744.89495778 -5683.46201780
entropy T*S EENTRO = 0.02525576
eigenvalues EBANDS = -568.98977213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29107163 eV
energy without entropy = -90.31632739 energy(sigma->0) = -90.29949022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3200145E-02 (-0.8747661E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0444635 magnetization
Broyden mixing:
rms(total) = 0.14635E-01 rms(broyden)= 0.14623E-01
rms(prec ) = 0.27017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
2.6559 2.3900 1.0951 1.0951 1.0603 1.0603 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2880.31978065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33158345
PAW double counting = 5720.45178914 -5658.99496716
entropy T*S EENTRO = 0.02495574
eigenvalues EBANDS = -566.86479730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29427178 eV
energy without entropy = -90.31922752 energy(sigma->0) = -90.30259036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2013561E-02 (-0.1329532E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0423609 magnetization
Broyden mixing:
rms(total) = 0.87730E-02 rms(broyden)= 0.87722E-02
rms(prec ) = 0.18248E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5908
3.3791 2.6065 1.7395 1.0749 1.0749 1.0259 1.0259 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2881.79072035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36877071
PAW double counting = 5721.01896431 -5659.56426871
entropy T*S EENTRO = 0.02498094
eigenvalues EBANDS = -565.43095725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29628534 eV
energy without entropy = -90.32126628 energy(sigma->0) = -90.30461232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4396536E-02 (-0.2480143E-03)
number of electron 49.9999938 magnetization
augmentation part 2.0403940 magnetization
Broyden mixing:
rms(total) = 0.68889E-02 rms(broyden)= 0.68826E-02
rms(prec ) = 0.11040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5965
3.9543 2.6337 2.0202 1.0272 1.0272 0.9519 0.9519 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2883.49779230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39065560
PAW double counting = 5723.76296813 -5662.30498471
entropy T*S EENTRO = 0.02521091
eigenvalues EBANDS = -563.75368451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30068187 eV
energy without entropy = -90.32589279 energy(sigma->0) = -90.30908551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1622488E-02 (-0.2547097E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0401021 magnetization
Broyden mixing:
rms(total) = 0.54531E-02 rms(broyden)= 0.54520E-02
rms(prec ) = 0.83292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
4.4564 2.4322 2.4322 1.0540 1.0540 1.1847 1.1847 1.0259 0.8261 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2883.86749122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39558646
PAW double counting = 5723.70132881 -5662.24504193
entropy T*S EENTRO = 0.02505321
eigenvalues EBANDS = -563.38868469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30230436 eV
energy without entropy = -90.32735757 energy(sigma->0) = -90.31065543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.2474010E-02 (-0.9232263E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0405368 magnetization
Broyden mixing:
rms(total) = 0.34836E-02 rms(broyden)= 0.34795E-02
rms(prec ) = 0.51631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7956
5.9928 2.8223 2.1968 1.9318 1.0247 1.0247 1.1056 1.1056 0.9283 0.8095
0.8095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.22525420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39871424
PAW double counting = 5722.95069006 -5661.49560529
entropy T*S EENTRO = 0.02502177
eigenvalues EBANDS = -563.03528995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30477837 eV
energy without entropy = -90.32980014 energy(sigma->0) = -90.31311896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.8207219E-03 (-0.1788617E-04)
number of electron 49.9999938 magnetization
augmentation part 2.0411664 magnetization
Broyden mixing:
rms(total) = 0.27266E-02 rms(broyden)= 0.27259E-02
rms(prec ) = 0.37656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7721
6.3007 2.9149 2.5255 1.8073 0.9985 0.9985 1.0963 1.0963 0.9805 0.9805
0.7832 0.7832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.09437781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38418671
PAW double counting = 5718.79785824 -5657.34060897
entropy T*S EENTRO = 0.02497796
eigenvalues EBANDS = -563.15458023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30559909 eV
energy without entropy = -90.33057705 energy(sigma->0) = -90.31392508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4496922E-03 (-0.9118421E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0413257 magnetization
Broyden mixing:
rms(total) = 0.15301E-02 rms(broyden)= 0.15293E-02
rms(prec ) = 0.20955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7941
6.5642 3.0133 2.5459 1.9313 1.5479 1.0689 1.0689 1.1174 1.1174 0.8946
0.8946 0.7793 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.16685303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38674038
PAW double counting = 5721.55294738 -5660.09561518
entropy T*S EENTRO = 0.02502371
eigenvalues EBANDS = -563.08523704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30604878 eV
energy without entropy = -90.33107249 energy(sigma->0) = -90.31439002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3447957E-03 (-0.8818812E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0408633 magnetization
Broyden mixing:
rms(total) = 0.10602E-02 rms(broyden)= 0.10588E-02
rms(prec ) = 0.14303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
7.2939 3.6516 2.5582 2.2809 1.6190 1.0389 1.0389 1.0630 1.0630 0.8621
0.8705 0.8705 0.8165 0.8165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.16362370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38654089
PAW double counting = 5722.74477140 -5661.28763126
entropy T*S EENTRO = 0.02506610
eigenvalues EBANDS = -563.08846202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30639358 eV
energy without entropy = -90.33145968 energy(sigma->0) = -90.31474895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8542564E-04 (-0.7926036E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0408980 magnetization
Broyden mixing:
rms(total) = 0.89543E-03 rms(broyden)= 0.89539E-03
rms(prec ) = 0.11504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9062
7.5244 4.1284 2.6270 2.3458 1.9598 1.1093 1.1093 1.1121 1.1121 1.1340
1.1340 0.9218 0.7907 0.7907 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.13112181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38468122
PAW double counting = 5722.42724363 -5660.96983103
entropy T*S EENTRO = 0.02505685
eigenvalues EBANDS = -563.11945287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30647901 eV
energy without entropy = -90.33153586 energy(sigma->0) = -90.31483129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.6630064E-04 (-0.2510714E-05)
number of electron 49.9999938 magnetization
augmentation part 2.0410535 magnetization
Broyden mixing:
rms(total) = 0.41147E-03 rms(broyden)= 0.41061E-03
rms(prec ) = 0.53808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
7.6229 4.2843 2.6636 2.3976 1.8372 1.1182 1.1182 1.1068 1.1068 1.0608
1.0608 0.9137 0.8037 0.8037 0.7261 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.11244299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38416508
PAW double counting = 5721.71932588 -5660.26172576
entropy T*S EENTRO = 0.02504399
eigenvalues EBANDS = -563.13785650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30654531 eV
energy without entropy = -90.33158930 energy(sigma->0) = -90.31489330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.3659342E-05 (-0.3551321E-06)
number of electron 49.9999938 magnetization
augmentation part 2.0410535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 914.44179381
-Hartree energ DENC = -2884.12224280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38463160
PAW double counting = 5721.83715871 -5660.37977125
entropy T*S EENTRO = 0.02504361
eigenvalues EBANDS = -563.12831384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30654897 eV
energy without entropy = -90.33159257 energy(sigma->0) = -90.31489684
--------------------------------------------------------------------------------------------------------
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 -79.7708 2 -79.7777 3 -79.5926 4 -79.4934 5 -93.1535
6 -93.2063 7 -92.7740 8 -92.9483 9 -39.6622 10 -39.6842
11 -39.7413 12 -39.6590 13 -39.5761 14 -39.2337 15 -39.9226
16 -39.8878 17 -39.8558 18 -43.8349
E-fermi : -5.7777 XC(G=0): -2.6371 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2070 2.00000
2 -23.9981 2.00000
3 -23.6668 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.694 -16.780 -0.032 -0.021 0.006 0.041 0.026 -0.007
-16.780 20.592 0.041 0.027 -0.007 -0.052 -0.034 0.009
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-0.021 0.027 0.012 -10.252 0.044 -0.017 12.665 -0.059
0.006 -0.007 -0.055 0.044 -10.371 0.074 -0.059 12.823
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.115 0.075 -0.019 0.046 0.030 -0.008
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0.115 0.105 2.283 -0.025 0.112 0.289 -0.017 0.076
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-0.008 -0.004 0.076 -0.061 0.427 0.022 -0.017 0.081
------------------------ 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 653.40278 987.52335 -726.48636 -64.50619 -67.05809 -398.17748
Hartree 1321.50894 1422.76961 139.87367 -44.97371 -37.41474 -263.95735
E(xc) -204.10460 -203.54014 -204.38163 -0.03845 -0.08022 -0.37736
Local -2554.57996 -2969.64067 -0.28030 108.75933 99.24749 643.44731
n-local 16.44629 16.44880 16.63005 0.43608 -0.58376 -0.59541
augment 7.33153 6.89157 7.52719 -0.05162 0.36734 1.00648
Kinetic 749.64928 728.26209 756.98862 0.34632 5.16227 18.73689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8126819 -3.7523407 -2.5957139 -0.0282263 -0.3597037 0.0830810
in kB -4.5064151 -6.0119152 -4.1587940 -0.0452236 -0.5763092 0.1331105
external PRESSURE = -4.8923748 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
-----------------------------------------------------------------------------------------------
-.489E+02 0.166E+03 0.762E+02 0.512E+02 -.179E+03 -.849E+02 -.247E+01 0.131E+02 0.855E+01 -.149E-03 -.298E-04 0.388E-03
-.909E+02 -.719E+02 -.449E+02 0.854E+02 0.725E+02 0.645E+02 0.567E+01 -.564E+00 -.196E+02 0.176E-03 -.379E-03 0.195E-03
0.971E+02 0.668E+02 -.113E+03 -.101E+03 -.701E+02 0.122E+03 0.404E+01 0.305E+01 -.865E+01 0.109E-03 -.759E-03 0.386E-03
0.160E+03 -.127E+03 0.686E+02 -.199E+03 0.135E+03 -.663E+02 0.391E+02 -.831E+01 -.263E+01 -.375E-03 0.459E-03 -.648E-04
0.802E+02 0.159E+03 -.396E+01 -.821E+02 -.162E+03 0.425E+01 0.181E+01 0.318E+01 -.192E+00 0.716E-04 -.153E-02 0.621E-04
-.153E+03 0.645E+02 0.592E+02 0.156E+03 -.660E+02 -.603E+02 -.303E+01 0.140E+01 0.120E+01 0.729E-03 -.470E-03 -.404E-03
0.376E+02 -.695E+02 -.142E+03 -.360E+02 0.730E+02 0.144E+03 -.115E+01 -.346E+01 -.219E+01 -.834E-03 0.153E-02 -.424E-04
-.391E+02 -.143E+03 0.591E+02 0.387E+02 0.146E+03 -.602E+02 0.513E+00 -.309E+01 0.105E+01 -.561E-04 0.882E-03 -.572E-03
0.355E+01 0.404E+02 -.327E+02 -.324E+01 -.426E+02 0.349E+02 -.240E+00 0.227E+01 -.221E+01 0.215E-04 -.211E-03 0.203E-03
0.334E+02 0.271E+02 0.316E+02 -.353E+02 -.280E+02 -.338E+02 0.200E+01 0.984E+00 0.222E+01 0.431E-04 -.938E-04 -.224E-04
-.242E+02 0.110E+02 0.475E+02 0.250E+02 -.112E+02 -.505E+02 -.880E+00 0.275E+00 0.299E+01 0.545E-04 -.148E-04 -.144E-03
-.410E+02 0.218E+02 -.213E+02 0.432E+02 -.228E+02 0.231E+02 -.225E+01 0.117E+01 -.187E+01 0.588E-04 0.546E-04 0.684E-04
0.309E+02 -.775E+01 -.440E+02 -.333E+02 0.788E+01 0.465E+02 0.217E+01 -.901E-01 -.246E+01 -.168E-03 0.797E-04 0.162E-03
-.227E+02 -.296E+02 -.342E+02 0.256E+02 0.310E+02 0.351E+02 -.273E+01 -.149E+01 -.684E+00 0.688E-04 0.212E-03 0.149E-03
0.354E+01 -.363E+02 -.186E+02 -.500E+01 0.382E+02 0.208E+02 0.145E+01 -.188E+01 -.211E+01 -.107E-03 0.194E-03 0.442E-04
0.108E+02 -.159E+02 0.428E+02 -.122E+02 0.159E+02 -.453E+02 0.158E+01 0.982E-01 0.256E+01 -.136E-04 0.751E-04 -.114E-03
-.342E+02 -.240E+02 0.119E+02 0.369E+02 0.249E+02 -.124E+02 -.287E+01 -.102E+01 0.473E+00 -.267E-04 -.170E-04 -.105E-03
-.406E+02 -.354E+02 0.754E+02 0.458E+02 0.373E+02 -.812E+02 -.545E+01 -.176E+01 0.580E+01 -.455E-03 -.767E-04 0.453E-03
-----------------------------------------------------------------------------------------------
-.372E+02 -.389E+01 0.178E+02 0.995E-13 0.639E-13 -.142E-13 0.372E+02 0.390E+01 -.178E+02 -.852E-03 -.967E-04 0.643E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73344 2.54710 4.91956 -0.165244 -0.105432 -0.072060
5.74530 5.03216 5.10590 0.133530 0.053692 -0.072335
2.70616 3.65858 6.29903 -0.128462 -0.322243 -0.126811
1.73794 6.04993 5.30522 -0.096995 -0.141822 -0.282011
3.25876 2.28880 5.59608 -0.069563 0.169491 0.098117
6.06490 3.46987 4.70126 0.193215 -0.108557 0.085201
2.36127 5.23340 6.59902 0.405708 0.122909 0.128391
5.71290 6.58021 4.50912 0.137982 -0.233299 -0.112715
3.37944 1.23044 6.63503 0.065275 0.035555 0.039962
2.31559 1.83046 4.53389 0.062576 0.109140 -0.020604
6.47994 3.35753 3.26878 -0.077827 0.089379 0.055718
7.13504 2.92613 5.59179 -0.059636 0.140036 -0.026158
1.37477 5.27508 7.69244 -0.214572 0.035442 0.018665
3.63126 5.91931 6.92835 0.125676 -0.054201 0.247745
5.03104 7.46249 5.49083 -0.014733 0.013275 0.041801
4.91206 6.53952 3.23715 0.106947 0.136873 0.048013
7.10876 7.07800 4.26762 -0.194038 -0.053281 -0.044849
2.41228 6.24615 4.62950 -0.209840 0.113043 -0.006070
-----------------------------------------------------------------------------------
total drift: -0.003650 0.007699 -0.003240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3065489659 eV
energy without entropy= -90.3315925735 energy(sigma->0) = -90.31489684
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.980 0.005 4.219
2 1.235 2.966 0.005 4.206
3 1.231 2.987 0.004 4.222
4 1.248 2.939 0.011 4.198
5 0.669 0.953 0.310 1.931
6 0.670 0.955 0.308 1.933
7 0.676 0.971 0.306 1.953
8 0.688 0.972 0.197 1.857
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.149
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
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): 156.342
User time (sec): 155.486
System time (sec): 0.856
Elapsed time (sec): 156.504
Maximum memory used (kb): 889160.
Average memory used (kb): N/A
Minor page faults: 180131
Major page faults: 0
Voluntary context switches: 3987