./iterations/neb0_image09_iter165_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:11:11
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.567 0.453 0.400- 8 1.64 6 1.65
3 0.324 0.350 0.678- 5 1.64 7 1.65
4 0.374 0.579 0.542- 8 1.64 7 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.510 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.64
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.540 0.658- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.320 0.902 0.424- 18 0.75
16 0.474 0.677 0.332- 8 1.49
17 0.614 0.665 0.534- 8 1.49
18 0.290 0.855 0.475- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471989870 0.217156810 0.493886370
0.566938620 0.452509420 0.400419840
0.323629090 0.349519660 0.677957650
0.374000750 0.578812870 0.542283930
0.333828310 0.215639090 0.582971670
0.605435560 0.298508430 0.444636250
0.298988350 0.512274210 0.672944500
0.509772610 0.597795390 0.451809520
0.336042600 0.096815480 0.671948540
0.218481850 0.213000220 0.488901280
0.659466160 0.229016460 0.325116770
0.704427650 0.302682720 0.556269660
0.153830520 0.540464120 0.658398050
0.355010180 0.568733380 0.798606670
0.319668190 0.901646110 0.423822210
0.473653030 0.677451130 0.331554230
0.614489640 0.665065400 0.534111610
0.290433120 0.855427000 0.475418990
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)
0.47198987 0.21715681 0.49388637
0.56693862 0.45250942 0.40041984
0.32362909 0.34951966 0.67795765
0.37400075 0.57881287 0.54228393
0.33382831 0.21563909 0.58297167
0.60543556 0.29850843 0.44463625
0.29898835 0.51227421 0.67294450
0.50977261 0.59779539 0.45180952
0.33604260 0.09681548 0.67194854
0.21848185 0.21300022 0.48890128
0.65946616 0.22901646 0.32511677
0.70442765 0.30268272 0.55626966
0.15383052 0.54046412 0.65839805
0.35501018 0.56873338 0.79860667
0.31966819 0.90164611 0.42382221
0.47365303 0.67745113 0.33155423
0.61448964 0.66506540 0.53411161
0.29043312 0.85542700 0.47541899
position of ions in cartesian coordinates (Angst):
4.71989870 2.17156810 4.93886370
5.66938620 4.52509420 4.00419840
3.23629090 3.49519660 6.77957650
3.74000750 5.78812870 5.42283930
3.33828310 2.15639090 5.82971670
6.05435560 2.98508430 4.44636250
2.98988350 5.12274210 6.72944500
5.09772610 5.97795390 4.51809520
3.36042600 0.96815480 6.71948540
2.18481850 2.13000220 4.88901280
6.59466160 2.29016460 3.25116770
7.04427650 3.02682720 5.56269660
1.53830520 5.40464120 6.58398050
3.55010180 5.68733380 7.98606670
3.19668190 9.01646110 4.23822210
4.73653030 6.77451130 3.31554230
6.14489640 6.65065400 5.34111610
2.90433120 8.55427000 4.75418990
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
Maximum index for augmentation-charges 4062 (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) : 0.3740769E+03 (-0.1428020E+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 = 1069.17592989
-Hartree energ DENC = -2860.84593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04791136
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01905320
eigenvalues EBANDS = -267.04490501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.07687234 eV
energy without entropy = 374.05781914 energy(sigma->0) = 374.07052128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708019E+03 (-0.3580079E+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 = 1069.17592989
-Hartree energ DENC = -2860.84593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04791136
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145647
eigenvalues EBANDS = -637.82924629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.27493434 eV
energy without entropy = 3.27347787 energy(sigma->0) = 3.27444885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9998104E+02 (-0.9965232E+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 = 1069.17592989
-Hartree energ DENC = -2860.84593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04791136
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454238
eigenvalues EBANDS = -737.82337358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70610705 eV
energy without entropy = -96.72064943 energy(sigma->0) = -96.71095451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4541968E+01 (-0.4531323E+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 = 1069.17592989
-Hartree energ DENC = -2860.84593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04791136
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817956
eigenvalues EBANDS = -742.36897876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24807504 eV
energy without entropy = -101.26625460 energy(sigma->0) = -101.25413489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8914710E-01 (-0.8910766E-01)
number of electron 49.9999976 magnetization
augmentation part 2.7003701 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27716E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -2860.84593508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04791136
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01781346
eigenvalues EBANDS = -742.45775976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33722214 eV
energy without entropy = -101.35503560 energy(sigma->0) = -101.34315996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8663166E+01 (-0.3096834E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1313873 magnetization
Broyden mixing:
rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -2962.82843989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88517374
PAW double counting = 3153.94675341 -3092.33749125
entropy T*S EENTRO = 0.01760326
eigenvalues EBANDS = -637.16873691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67405655 eV
energy without entropy = -92.69165981 energy(sigma->0) = -92.67992430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8657605E+00 (-0.1720429E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0456032 magnetization
Broyden mixing:
rms(total) = 0.47932E+00 rms(broyden)= 0.47926E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1129 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -2989.12449077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06101824
PAW double counting = 4865.88318710 -4804.39763102
entropy T*S EENTRO = 0.01546372
eigenvalues EBANDS = -612.05692436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80829601 eV
energy without entropy = -91.82375973 energy(sigma->0) = -91.81345058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755079E+00 (-0.5418094E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0643491 magnetization
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.22215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1952 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3004.73800441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36382926
PAW double counting = 5632.78562389 -5571.31175225
entropy T*S EENTRO = 0.01411215
eigenvalues EBANDS = -597.35767783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43278812 eV
energy without entropy = -91.44690027 energy(sigma->0) = -91.43749217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8186799E-01 (-0.1314469E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0665883 magnetization
Broyden mixing:
rms(total) = 0.42371E-01 rms(broyden)= 0.42350E-01
rms(prec ) = 0.85303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
2.4290 1.0962 1.0962 1.6748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3020.49262038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36855668
PAW double counting = 5934.46128384 -5873.04022417
entropy T*S EENTRO = 0.01406476
eigenvalues EBANDS = -582.47306195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35092013 eV
energy without entropy = -91.36498489 energy(sigma->0) = -91.35560838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8344769E-02 (-0.4390233E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0560699 magnetization
Broyden mixing:
rms(total) = 0.29866E-01 rms(broyden)= 0.29854E-01
rms(prec ) = 0.52982E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6402
2.4699 2.4699 0.9469 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3030.25357820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75133152
PAW double counting = 5946.11956468 -5884.71359589
entropy T*S EENTRO = 0.01442984
eigenvalues EBANDS = -573.07180839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34257536 eV
energy without entropy = -91.35700520 energy(sigma->0) = -91.34738531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4269170E-02 (-0.1164063E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0627533 magnetization
Broyden mixing:
rms(total) = 0.13145E-01 rms(broyden)= 0.13137E-01
rms(prec ) = 0.29277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
2.7835 1.9090 1.9090 0.9531 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3031.58862649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66837516
PAW double counting = 5869.10400561 -5807.65287571
entropy T*S EENTRO = 0.01438927
eigenvalues EBANDS = -571.70319344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34684453 eV
energy without entropy = -91.36123380 energy(sigma->0) = -91.35164095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3148748E-02 (-0.2762877E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0633617 magnetization
Broyden mixing:
rms(total) = 0.10714E-01 rms(broyden)= 0.10713E-01
rms(prec ) = 0.19151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7652
3.5446 2.5424 1.9960 0.9909 0.9909 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3034.53649520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76301330
PAW double counting = 5883.53504069 -5822.07999886
entropy T*S EENTRO = 0.01434343
eigenvalues EBANDS = -568.85697772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34999328 eV
energy without entropy = -91.36433671 energy(sigma->0) = -91.35477442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3596302E-02 (-0.1234425E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0615054 magnetization
Broyden mixing:
rms(total) = 0.44891E-02 rms(broyden)= 0.44869E-02
rms(prec ) = 0.90818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8203
4.1798 2.5268 2.1529 0.9434 1.3068 1.1046 1.1741 1.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.12029047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77575190
PAW double counting = 5882.68322077 -5821.22796736
entropy T*S EENTRO = 0.01438900
eigenvalues EBANDS = -567.28977450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35358958 eV
energy without entropy = -91.36797858 energy(sigma->0) = -91.35838591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3265941E-02 (-0.7034668E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0606569 magnetization
Broyden mixing:
rms(total) = 0.34841E-02 rms(broyden)= 0.34813E-02
rms(prec ) = 0.58075E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
5.3541 2.6567 2.2869 1.4120 0.9229 1.1017 1.1017 1.0766 1.0766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.78660348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78472525
PAW double counting = 5889.55902522 -5828.10569397
entropy T*S EENTRO = 0.01444512
eigenvalues EBANDS = -566.63383474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35685552 eV
energy without entropy = -91.37130064 energy(sigma->0) = -91.36167056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1389033E-02 (-0.1436789E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0603210 magnetization
Broyden mixing:
rms(total) = 0.32958E-02 rms(broyden)= 0.32955E-02
rms(prec ) = 0.47595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
6.1855 2.8118 2.3676 1.9397 0.9536 0.9536 1.1105 1.1105 1.1674 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.97389762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78804873
PAW double counting = 5891.10631201 -5829.65399957
entropy T*S EENTRO = 0.01442234
eigenvalues EBANDS = -566.45021152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35824455 eV
energy without entropy = -91.37266690 energy(sigma->0) = -91.36305200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1464950E-02 (-0.3092759E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0613757 magnetization
Broyden mixing:
rms(total) = 0.15264E-02 rms(broyden)= 0.15238E-02
rms(prec ) = 0.22967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
6.9284 3.2719 2.5615 1.9857 1.3311 1.1585 1.1585 0.9499 0.9499 1.0626
1.0626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.85291795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77513234
PAW double counting = 5885.36253987 -5823.90782785
entropy T*S EENTRO = 0.01439609
eigenvalues EBANDS = -566.56211309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35970950 eV
energy without entropy = -91.37410559 energy(sigma->0) = -91.36450820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4338161E-03 (-0.5877438E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0615009 magnetization
Broyden mixing:
rms(total) = 0.12242E-02 rms(broyden)= 0.12238E-02
rms(prec ) = 0.15984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
7.0882 3.4701 2.5839 2.2886 1.6401 1.0701 1.0701 1.1184 1.1184 0.9010
0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.84750011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77441855
PAW double counting = 5885.61364774 -5824.15911762
entropy T*S EENTRO = 0.01441303
eigenvalues EBANDS = -566.56708601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36014332 eV
energy without entropy = -91.37455635 energy(sigma->0) = -91.36494766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2261345E-03 (-0.3652481E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0613496 magnetization
Broyden mixing:
rms(total) = 0.89727E-03 rms(broyden)= 0.89690E-03
rms(prec ) = 0.11103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
7.3075 4.1779 2.6895 2.4257 1.7856 0.9736 0.9736 1.1627 1.1627 1.0791
1.0791 0.9259 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.82207312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77328096
PAW double counting = 5885.27412076 -5823.81971683
entropy T*S EENTRO = 0.01441826
eigenvalues EBANDS = -566.59148057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36036945 eV
energy without entropy = -91.37478772 energy(sigma->0) = -91.36517554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6338305E-04 (-0.8683970E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0611688 magnetization
Broyden mixing:
rms(total) = 0.41752E-03 rms(broyden)= 0.41732E-03
rms(prec ) = 0.55452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0395
7.5434 4.3788 2.7440 2.3929 1.8870 0.9525 0.9870 0.9870 1.1340 1.1340
1.1692 1.1692 1.0369 1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.83578502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77437080
PAW double counting = 5886.25480594 -5824.80078861
entropy T*S EENTRO = 0.01441666
eigenvalues EBANDS = -566.57853368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36043284 eV
energy without entropy = -91.37484950 energy(sigma->0) = -91.36523839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2957338E-04 (-0.6087286E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0611381 magnetization
Broyden mixing:
rms(total) = 0.15353E-03 rms(broyden)= 0.15311E-03
rms(prec ) = 0.22754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0558
7.8502 4.6308 2.6865 2.6865 1.9825 1.6662 1.0127 1.0127 1.1713 1.1713
1.1144 1.1144 0.9102 0.9135 0.9135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.83611525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77463053
PAW double counting = 5886.29082278 -5824.83681889
entropy T*S EENTRO = 0.01441089
eigenvalues EBANDS = -566.57847355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36046241 eV
energy without entropy = -91.37487330 energy(sigma->0) = -91.36526604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1811674E-04 (-0.3190039E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0611448 magnetization
Broyden mixing:
rms(total) = 0.23918E-03 rms(broyden)= 0.23912E-03
rms(prec ) = 0.30188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0218
7.9318 4.7834 2.7651 2.7651 2.0878 1.8250 1.0290 1.0290 1.1087 1.1087
1.0748 1.0748 0.9204 0.9204 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.83161861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77442508
PAW double counting = 5886.29460270 -5824.84060579
entropy T*S EENTRO = 0.01441034
eigenvalues EBANDS = -566.58277533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048053 eV
energy without entropy = -91.37489087 energy(sigma->0) = -91.36528398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3175660E-05 (-0.5162877E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0611448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.17592989
-Hartree energ DENC = -3036.83165390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77440413
PAW double counting = 5886.35851436 -5824.90450934
entropy T*S EENTRO = 0.01441171
eigenvalues EBANDS = -566.58273175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048370 eV
energy without entropy = -91.37489541 energy(sigma->0) = -91.36528761
--------------------------------------------------------------------------------------------------------
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 -79.6965 2 -79.6862 3 -79.7359 4 -79.7509 5 -93.1421
6 -93.1356 7 -93.1910 8 -93.1376 9 -39.6905 10 -39.6514
11 -39.6845 12 -39.6427 13 -39.7219 14 -39.7297 15 -40.4111
16 -39.6564 17 -39.6393 18 -40.4163
E-fermi : -5.7226 XC(G=0): -2.6008 alpha+bet : -1.5350
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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
13.682 -16.764 -0.038 -0.019 0.001 0.048 0.024 -0.002
-16.764 20.571 0.049 0.024 -0.002 -0.062 -0.031 0.002
-0.038 0.049 -10.247 0.013 -0.038 12.657 -0.018 0.051
-0.019 0.024 0.013 -10.254 0.065 -0.018 12.667 -0.087
0.001 -0.002 -0.038 0.065 -10.347 0.051 -0.087 12.791
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total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.135 0.065 -0.005 0.054 0.026 -0.002
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0.135 0.124 2.263 -0.031 0.075 0.276 -0.019 0.052
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-0.002 -0.001 0.052 -0.088 0.415 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 105.88160 1220.22056 -256.92834 -44.78449 -48.36573 -737.95202
Hartree 808.41014 1674.14288 554.27705 -37.66142 -30.61399 -476.36486
E(xc) -204.55168 -203.97696 -204.70821 0.02535 -0.11709 -0.67412
Local -1493.84108 -3453.57908 -884.37829 83.88567 74.80736 1188.34953
n-local 15.04061 14.31332 14.95344 -0.35239 0.40306 1.00871
augment 7.63376 6.98246 7.91583 0.01657 0.06515 0.79766
Kinetic 750.90508 731.45806 758.03853 -1.11152 4.05798 24.70836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9885263 -2.9057115 -3.2969452 0.0177773 0.2367292 -0.1267447
in kB -4.7881490 -4.6554651 -5.2822909 0.0284824 0.3792822 -0.2030675
external PRESSURE = -4.9086350 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.580E+02 0.349E+02 -.199E+03 -.658E+02 -.649E+00 0.156E+02 0.790E+01 0.124E-03 0.172E-03 0.171E-03
-.124E+03 -.438E+02 0.167E+03 0.128E+03 0.452E+02 -.186E+03 -.352E+01 -.144E+01 0.190E+02 0.154E-03 0.268E-03 -.494E-03
0.795E+02 0.577E+02 -.191E+03 -.767E+02 -.632E+02 0.211E+03 -.287E+01 0.566E+01 -.196E+02 -.669E-04 -.141E-04 0.568E-03
0.896E+02 -.156E+03 0.152E+02 -.102E+03 0.165E+03 -.231E+02 0.122E+02 -.926E+01 0.803E+01 -.251E-04 0.257E-03 -.332E-05
0.113E+03 0.141E+03 -.186E+02 -.115E+03 -.143E+03 0.185E+02 0.271E+01 0.218E+01 0.912E-01 -.713E-03 0.254E-03 0.745E-03
-.168E+03 0.789E+02 0.400E+02 0.171E+03 -.802E+02 -.399E+02 -.315E+01 0.139E+01 -.176E+00 0.562E-03 0.802E-03 -.378E-03
0.107E+03 -.916E+02 -.130E+03 -.108E+03 0.932E+02 0.132E+03 0.192E+01 -.162E+01 -.237E+01 0.192E-03 -.169E-03 -.889E-04
-.764E+02 -.155E+03 0.582E+02 0.781E+02 0.158E+03 -.588E+02 -.166E+01 -.291E+01 0.522E+00 -.115E-03 -.313E-03 0.180E-05
0.880E+01 0.411E+02 -.306E+02 -.874E+01 -.437E+02 0.326E+02 -.495E-01 0.258E+01 -.192E+01 -.569E-04 -.579E-04 0.684E-04
0.455E+02 0.156E+02 0.266E+02 -.480E+02 -.156E+02 -.286E+02 0.245E+01 0.622E-01 0.201E+01 -.774E-04 -.674E-06 0.244E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.276E+02 -.419E+02 -.117E+01 0.151E+01 0.260E+01 0.585E-04 0.183E-05 -.807E-04
-.454E+02 0.813E+01 -.283E+02 0.475E+02 -.804E+01 0.306E+02 -.208E+01 -.790E-01 -.234E+01 0.672E-04 0.428E-04 0.352E-04
0.509E+02 -.162E+02 -.850E+01 -.541E+02 0.168E+02 0.819E+01 0.312E+01 -.606E+00 0.319E+00 -.787E-05 -.297E-05 0.417E-04
-.583E+01 -.240E+02 -.485E+02 0.704E+01 0.252E+02 0.512E+02 -.120E+01 -.120E+01 -.270E+01 0.989E-05 0.198E-04 0.343E-04
0.156E+01 -.131E+02 0.235E+02 0.377E+00 0.162E+02 -.269E+02 -.195E+01 -.308E+01 0.347E+01 0.194E-04 -.364E-04 0.424E-04
0.271E+01 -.324E+02 0.423E+02 -.347E+01 0.341E+02 -.448E+02 0.786E+00 -.172E+01 0.259E+01 0.168E-04 0.203E-04 -.239E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.204E+02 -.221E+01 -.142E+01 -.172E+01 -.292E-04 -.251E-07 0.315E-06
0.201E+02 0.383E+01 -.783E+01 -.220E+02 -.691E+01 0.113E+02 0.197E+01 0.311E+01 -.345E+01 0.529E-04 0.115E-04 0.110E-04
-----------------------------------------------------------------------------------------------
-.467E+01 -.879E+01 -.122E+02 0.249E-13 -.115E-13 -.165E-12 0.465E+01 0.878E+01 0.122E+02 0.166E-03 0.126E-02 0.674E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71990 2.17157 4.93886 -0.092368 -0.074501 0.068151
5.66939 4.52509 4.00420 0.035346 -0.087970 0.029724
3.23629 3.49520 6.77958 0.003296 0.096211 0.037475
3.74001 5.78813 5.42284 -0.091659 -0.039719 0.125959
3.33828 2.15639 5.82972 0.046989 -0.050080 -0.069926
6.05436 2.98508 4.44636 0.027315 0.093993 -0.059182
2.98988 5.12274 6.72944 0.056844 -0.002811 -0.094951
5.09773 5.97795 4.51810 0.060327 0.056108 -0.048027
3.36043 0.96815 6.71949 0.008902 0.020129 0.009328
2.18482 2.13000 4.88901 -0.016411 -0.021908 -0.009433
6.59466 2.29016 3.25117 -0.000543 0.014073 0.004320
7.04428 3.02683 5.56270 -0.016724 0.007989 -0.020826
1.53831 5.40464 6.58398 -0.018298 0.007353 0.008319
3.55010 5.68733 7.98607 0.004395 0.010307 -0.013824
3.19668 9.01646 4.23822 -0.015529 0.004623 0.010092
4.73653 6.77451 3.31554 0.024846 -0.053755 0.047851
6.14490 6.65065 5.34112 -0.018256 -0.008062 -0.006507
2.90433 8.55427 4.75419 0.001529 0.028021 -0.018544
-----------------------------------------------------------------------------------
total drift: -0.019663 -0.009032 0.017250
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3604837035 eV
energy without entropy= -91.3748954086 energy(sigma->0) = -91.36528761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.236 2.971 0.005 4.213
3 1.237 2.970 0.005 4.213
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.306 1.933
7 0.673 0.954 0.303 1.930
8 0.672 0.955 0.306 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.443
User time (sec): 157.611
System time (sec): 0.832
Elapsed time (sec): 158.632
Maximum memory used (kb): 889564.
Average memory used (kb): N/A
Minor page faults: 168602
Major page faults: 0
Voluntary context switches: 4393