./iterations/neb0_image09_iter65_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 2024.09.29 23:30:41
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.212 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.585 0.539- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.103 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.483- 15 0.76
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)
0.472390460 0.212431930 0.494514230
0.559961720 0.451586900 0.402240810
0.329140560 0.355214860 0.674589130
0.367826900 0.585254450 0.538846820
0.336222980 0.216185570 0.586428390
0.603037080 0.298877880 0.445062580
0.296646690 0.516328240 0.669212680
0.506694970 0.599082730 0.451067980
0.340226490 0.102557260 0.681797890
0.218191690 0.208989600 0.496072400
0.658721930 0.232074570 0.324800230
0.701946460 0.306876500 0.556400680
0.150241960 0.538384420 0.655349150
0.351282910 0.576878730 0.793652810
0.323706890 0.878055690 0.412832490
0.476045930 0.678057510 0.329511760
0.610592630 0.663703030 0.536159530
0.307207900 0.851978060 0.482518400
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)
0.47239046 0.21243193 0.49451423
0.55996172 0.45158690 0.40224081
0.32914056 0.35521486 0.67458913
0.36782690 0.58525445 0.53884682
0.33622298 0.21618557 0.58642839
0.60303708 0.29887788 0.44506258
0.29664669 0.51632824 0.66921268
0.50669497 0.59908273 0.45106798
0.34022649 0.10255726 0.68179789
0.21819169 0.20898960 0.49607240
0.65872193 0.23207457 0.32480023
0.70194646 0.30687650 0.55640068
0.15024196 0.53838442 0.65534915
0.35128291 0.57687873 0.79365281
0.32370689 0.87805569 0.41283249
0.47604593 0.67805751 0.32951176
0.61059263 0.66370303 0.53615953
0.30720790 0.85197806 0.48251840
position of ions in cartesian coordinates (Angst):
4.72390460 2.12431930 4.94514230
5.59961720 4.51586900 4.02240810
3.29140560 3.55214860 6.74589130
3.67826900 5.85254450 5.38846820
3.36222980 2.16185570 5.86428390
6.03037080 2.98877880 4.45062580
2.96646690 5.16328240 6.69212680
5.06694970 5.99082730 4.51067980
3.40226490 1.02557260 6.81797890
2.18191690 2.08989600 4.96072400
6.58721930 2.32074570 3.24800230
7.01946460 3.06876500 5.56400680
1.50241960 5.38384420 6.55349150
3.51282910 5.76878730 7.93652810
3.23706890 8.78055690 4.12832490
4.76045930 6.78057510 3.29511760
6.10592630 6.63703030 5.36159530
3.07207900 8.51978060 4.82518400
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4068 (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) : 0.3747705E+03 (-0.1428038E+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 = 1080.13838100
-Hartree energ DENC = -2871.53460854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09161698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01667316
eigenvalues EBANDS = -266.66636369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.77051691 eV
energy without entropy = 374.75384374 energy(sigma->0) = 374.76495919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721947E+03 (-0.3598244E+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 = 1080.13838100
-Hartree energ DENC = -2871.53460854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09161698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00538971
eigenvalues EBANDS = -638.84975199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.57584516 eV
energy without entropy = 2.57045545 energy(sigma->0) = 2.57404859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9925295E+02 (-0.9891574E+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 = 1080.13838100
-Hartree energ DENC = -2871.53460854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09161698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440135
eigenvalues EBANDS = -738.11171284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67710405 eV
energy without entropy = -96.69150540 energy(sigma->0) = -96.68190450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4538575E+01 (-0.4529359E+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 = 1080.13838100
-Hartree energ DENC = -2871.53460854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09161698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01849531
eigenvalues EBANDS = -742.65438162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21567888 eV
energy without entropy = -101.23417419 energy(sigma->0) = -101.22184398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8990987E-01 (-0.8987110E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6983847 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27712E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -2871.53460854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09161698
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817857
eigenvalues EBANDS = -742.74397475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30558874 eV
energy without entropy = -101.32376732 energy(sigma->0) = -101.31164827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8646665E+01 (-0.3085871E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1306418 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1900
1.1900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -2973.50415929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91407275
PAW double counting = 3157.50359941 -3095.89459789
entropy T*S EENTRO = 0.01702488
eigenvalues EBANDS = -637.46839548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65892341 eV
energy without entropy = -92.67594830 energy(sigma->0) = -92.66459837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8617374E+00 (-0.1718029E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0440265 magnetization
Broyden mixing:
rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00
rms(prec ) = 0.58373E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2768
1.1159 1.4378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -2999.99937602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09061108
PAW double counting = 4876.98251593 -4815.49966564
entropy T*S EENTRO = 0.01524208
eigenvalues EBANDS = -612.16004564
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79718601 eV
energy without entropy = -91.81242809 energy(sigma->0) = -91.80226671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764091E+00 (-0.5447940E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0634677 magnetization
Broyden mixing:
rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00
rms(prec ) = 0.22241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1947 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3015.62431178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38663398
PAW double counting = 5647.71989389 -5586.24726038
entropy T*S EENTRO = 0.01412081
eigenvalues EBANDS = -597.44338566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42077694 eV
energy without entropy = -91.43489775 energy(sigma->0) = -91.42548388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8290644E-01 (-0.1302405E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0654709 magnetization
Broyden mixing:
rms(total) = 0.42228E-01 rms(broyden)= 0.42207E-01
rms(prec ) = 0.85931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
2.4491 1.0967 1.0967 1.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3031.48682292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39098256
PAW double counting = 5950.09005152 -5888.67094534
entropy T*S EENTRO = 0.01410303
eigenvalues EBANDS = -582.44877154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33787050 eV
energy without entropy = -91.35197354 energy(sigma->0) = -91.34257151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9013478E-02 (-0.4568591E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0548719 magnetization
Broyden mixing:
rms(total) = 0.30372E-01 rms(broyden)= 0.30360E-01
rms(prec ) = 0.53507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
2.5058 2.5058 0.9557 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3041.53302269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78362675
PAW double counting = 5964.33745367 -5902.93297209
entropy T*S EENTRO = 0.01441945
eigenvalues EBANDS = -572.77189430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32885702 eV
energy without entropy = -91.34327648 energy(sigma->0) = -91.33366351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4730792E-02 (-0.1378070E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0625938 magnetization
Broyden mixing:
rms(total) = 0.15489E-01 rms(broyden)= 0.15481E-01
rms(prec ) = 0.30495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6764
2.8225 1.9887 1.9887 0.9495 1.1545 1.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3042.74172005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68056283
PAW double counting = 5877.69531924 -5816.24172575
entropy T*S EENTRO = 0.01436505
eigenvalues EBANDS = -571.51392132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33358782 eV
energy without entropy = -91.34795286 energy(sigma->0) = -91.33837617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2871929E-02 (-0.3028549E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0625799 magnetization
Broyden mixing:
rms(total) = 0.11197E-01 rms(broyden)= 0.11196E-01
rms(prec ) = 0.19336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
3.6627 2.5497 2.0316 0.9702 1.0188 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3045.82098530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78706385
PAW double counting = 5900.10273337 -5838.64784533
entropy T*S EENTRO = 0.01431905
eigenvalues EBANDS = -568.54527759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33645975 eV
energy without entropy = -91.35077880 energy(sigma->0) = -91.34123276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3793194E-02 (-0.1645360E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0598418 magnetization
Broyden mixing:
rms(total) = 0.44770E-02 rms(broyden)= 0.44731E-02
rms(prec ) = 0.88679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
4.2955 2.4600 2.3002 1.4755 0.9545 1.0705 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3047.44868492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80417906
PAW double counting = 5900.94362981 -5839.49023088
entropy T*S EENTRO = 0.01436065
eigenvalues EBANDS = -566.93703885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34025294 eV
energy without entropy = -91.35461359 energy(sigma->0) = -91.34503982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3509804E-02 (-0.6407041E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0598149 magnetization
Broyden mixing:
rms(total) = 0.31833E-02 rms(broyden)= 0.31813E-02
rms(prec ) = 0.53177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
5.5207 2.6575 2.3671 1.5835 0.9144 1.0691 1.0691 1.0708 1.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.01203318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80812073
PAW double counting = 5906.49625940 -5845.04322271
entropy T*S EENTRO = 0.01440288
eigenvalues EBANDS = -566.38082206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34376274 eV
energy without entropy = -91.35816562 energy(sigma->0) = -91.34856370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1281700E-02 (-0.1379593E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0592536 magnetization
Broyden mixing:
rms(total) = 0.34166E-02 rms(broyden)= 0.34162E-02
rms(prec ) = 0.47826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
5.9672 2.7138 2.2359 1.8643 1.2292 1.2292 0.9448 0.9448 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.22235040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81338608
PAW double counting = 5908.15937303 -5846.70816042
entropy T*S EENTRO = 0.01438339
eigenvalues EBANDS = -566.17520831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34504444 eV
energy without entropy = -91.35942784 energy(sigma->0) = -91.34983891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1294585E-02 (-0.3454063E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0602996 magnetization
Broyden mixing:
rms(total) = 0.20147E-02 rms(broyden)= 0.20126E-02
rms(prec ) = 0.28564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
6.8217 3.1670 2.5165 1.9773 1.1555 1.1555 1.1805 0.9565 0.9565 0.9988
0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.06082673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79917392
PAW double counting = 5900.65450148 -5839.20048583
entropy T*S EENTRO = 0.01434472
eigenvalues EBANDS = -566.32657878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34633903 eV
energy without entropy = -91.36068375 energy(sigma->0) = -91.35112060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3399843E-03 (-0.4307096E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0603120 magnetization
Broyden mixing:
rms(total) = 0.14417E-02 rms(broyden)= 0.14415E-02
rms(prec ) = 0.18970E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9635
6.9392 3.2059 2.5012 2.2491 1.0646 1.0646 1.3874 1.1142 1.1142 0.9250
0.9982 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.07248706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79915364
PAW double counting = 5901.73696323 -5840.28338749
entropy T*S EENTRO = 0.01436262
eigenvalues EBANDS = -566.31481614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34667901 eV
energy without entropy = -91.36104163 energy(sigma->0) = -91.35146655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2683446E-03 (-0.7390162E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0604621 magnetization
Broyden mixing:
rms(total) = 0.14680E-02 rms(broyden)= 0.14673E-02
rms(prec ) = 0.18289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
7.2856 3.9558 2.5471 2.3396 1.7945 1.1292 1.1292 1.0542 1.0542 0.9259
0.9259 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.01110126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79585862
PAW double counting = 5901.07218832 -5839.61809175
entropy T*S EENTRO = 0.01437620
eigenvalues EBANDS = -566.37370968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34694736 eV
energy without entropy = -91.36132356 energy(sigma->0) = -91.35173942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8911463E-04 (-0.1790188E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0601579 magnetization
Broyden mixing:
rms(total) = 0.56410E-03 rms(broyden)= 0.56375E-03
rms(prec ) = 0.72089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.5956 4.2699 2.6970 2.4174 1.8666 0.9671 0.9671 1.1586 1.1586 1.0292
1.0292 0.9408 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.04046437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79816770
PAW double counting = 5902.43713534 -5840.98382535
entropy T*S EENTRO = 0.01437105
eigenvalues EBANDS = -566.34595304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34703647 eV
energy without entropy = -91.36140753 energy(sigma->0) = -91.35182682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3812527E-04 (-0.7287372E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0600657 magnetization
Broyden mixing:
rms(total) = 0.19037E-03 rms(broyden)= 0.19003E-03
rms(prec ) = 0.27610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0635
7.8975 4.6773 2.8205 2.5782 1.9173 1.9173 0.9946 0.9946 1.1421 1.1421
1.0778 1.0778 0.9162 0.9162 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.04301943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79855284
PAW double counting = 5902.72839703 -5841.27513617
entropy T*S EENTRO = 0.01436872
eigenvalues EBANDS = -566.34376978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34707460 eV
energy without entropy = -91.36144332 energy(sigma->0) = -91.35186417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2898908E-04 (-0.5042159E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0600535 magnetization
Broyden mixing:
rms(total) = 0.15473E-03 rms(broyden)= 0.15455E-03
rms(prec ) = 0.19978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0391
7.9600 4.8587 2.9313 2.6635 2.2095 1.9110 0.9952 0.9952 1.1023 1.1023
1.0422 1.0422 0.9369 0.9369 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.04213761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79859362
PAW double counting = 5902.84748280 -5841.39430914
entropy T*S EENTRO = 0.01436562
eigenvalues EBANDS = -566.34463106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710359 eV
energy without entropy = -91.36146920 energy(sigma->0) = -91.35189212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3845795E-05 (-0.1004783E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0600535 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.13838100
-Hartree energ DENC = -3048.04485908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79873222
PAW double counting = 5902.93605181 -5841.48291985
entropy T*S EENTRO = 0.01436700
eigenvalues EBANDS = -566.34201172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34710743 eV
energy without entropy = -91.36147443 energy(sigma->0) = -91.35189643
--------------------------------------------------------------------------------------------------------
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 -79.6913 2 -79.7102 3 -79.7224 4 -79.7180 5 -93.1447
6 -93.1344 7 -93.1355 8 -93.1459 9 -39.6951 10 -39.6666
11 -39.6936 12 -39.6390 13 -39.6868 14 -39.6811 15 -40.3170
16 -39.7020 17 -39.6695 18 -40.3267
E-fermi : -5.7237 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3217 2.00000
2 -23.7991 2.00000
3 -23.7866 2.00000
4 -23.2427 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.054 0.026 -0.003 -0.069 -0.033 0.004
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0.003 -0.003 -0.036 0.065 -10.343 0.049 -0.087 12.785
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 78.70818 1261.46374 -260.03564 -79.65585 -61.89098 -726.23618
Hartree 788.48545 1708.57314 550.98012 -58.56232 -41.02616 -470.20624
E(xc) -204.61082 -204.01330 -204.69112 -0.05610 -0.08993 -0.63429
Local -1447.96518 -3530.08228 -876.18614 137.14511 99.36233 1171.85572
n-local 15.33384 14.52675 15.04795 0.00622 0.14908 0.70861
augment 7.61509 6.96184 7.89236 0.05140 0.06592 0.78751
Kinetic 751.96980 732.45558 756.32544 1.00792 3.23681 23.57430
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9305834 -2.5814767 -3.1339784 -0.0636160 -0.1929367 -0.1505676
in kB -4.6953143 -4.1359834 -5.0211892 -0.1019241 -0.3091189 -0.2412361
external PRESSURE = -4.6174956 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.189E+03 0.587E+02 0.365E+02 -.207E+03 -.671E+02 -.103E+01 0.175E+02 0.842E+01 0.112E-03 -.159E-03 0.137E-03
-.118E+03 -.408E+02 0.167E+03 0.120E+03 0.417E+02 -.185E+03 -.198E+01 -.900E+00 0.183E+02 0.251E-03 0.151E-03 -.577E-03
0.713E+02 0.538E+02 -.190E+03 -.663E+02 -.584E+02 0.208E+03 -.501E+01 0.453E+01 -.183E+02 -.571E-04 -.153E-03 0.793E-03
0.956E+02 -.158E+03 0.219E+02 -.109E+03 0.168E+03 -.309E+02 0.131E+02 -.108E+02 0.883E+01 -.141E-04 0.288E-03 0.893E-04
0.113E+03 0.140E+03 -.265E+02 -.116E+03 -.143E+03 0.265E+02 0.257E+01 0.232E+01 0.133E-01 -.307E-03 0.404E-03 0.604E-03
-.169E+03 0.769E+02 0.412E+02 0.172E+03 -.779E+02 -.411E+02 -.330E+01 0.998E+00 -.139E+00 0.159E-03 0.609E-03 -.268E-03
0.112E+03 -.877E+02 -.131E+03 -.114E+03 0.895E+02 0.133E+03 0.157E+01 -.181E+01 -.181E+01 0.718E-04 -.560E-03 0.245E-03
-.805E+02 -.152E+03 0.587E+02 0.823E+02 0.155E+03 -.593E+02 -.190E+01 -.297E+01 0.636E+00 0.247E-03 -.348E-03 -.248E-03
0.826E+01 0.401E+02 -.328E+02 -.816E+01 -.425E+02 0.349E+02 -.898E-01 0.246E+01 -.207E+01 -.361E-04 -.213E-04 0.510E-04
0.460E+02 0.168E+02 0.247E+02 -.485E+02 -.170E+02 -.267E+02 0.251E+01 0.162E+00 0.193E+01 -.412E-04 0.903E-06 0.312E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.266E+02 -.422E+02 -.120E+01 0.145E+01 0.262E+01 0.296E-04 0.586E-05 -.571E-04
-.460E+02 0.704E+01 -.282E+02 0.480E+02 -.690E+01 0.306E+02 -.209E+01 -.168E+00 -.234E+01 0.440E-04 0.310E-04 0.259E-04
0.516E+02 -.143E+02 -.858E+01 -.547E+02 0.148E+02 0.830E+01 0.314E+01 -.478E+00 0.306E+00 -.268E-04 -.246E-04 0.539E-04
-.506E+01 -.248E+02 -.485E+02 0.621E+01 0.261E+02 0.512E+02 -.117E+01 -.130E+01 -.266E+01 0.672E-05 -.277E-05 0.531E-04
0.538E+01 -.125E+02 0.287E+02 -.443E+01 0.141E+02 -.328E+02 -.105E+01 -.166E+01 0.449E+01 0.249E-04 -.803E-05 0.560E-04
0.714E+00 -.320E+02 0.430E+02 -.138E+01 0.337E+02 -.457E+02 0.678E+00 -.173E+01 0.266E+01 0.339E-04 0.156E-04 -.366E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.137E+01 -.180E+01 0.215E-05 0.679E-05 -.105E-04
0.160E+02 -.433E+01 -.127E+02 -.170E+02 0.279E+01 0.169E+02 0.108E+01 0.170E+01 -.447E+01 0.440E-04 0.305E-04 -.224E-04
-----------------------------------------------------------------------------------------------
-.361E+01 -.794E+01 -.147E+02 -.746E-13 0.728E-13 0.675E-13 0.360E+01 0.792E+01 0.146E+02 0.544E-03 0.266E-03 0.920E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72390 2.12432 4.94514 -0.006916 -0.001076 0.010507
5.59962 4.51587 4.02241 -0.003525 0.004736 -0.023744
3.29141 3.55215 6.74589 -0.004836 -0.052958 0.022037
3.67827 5.85254 5.38847 0.173998 0.065942 -0.202829
3.36223 2.16186 5.86428 -0.006885 0.032601 0.027748
6.03037 2.98878 4.45063 0.018103 0.008689 -0.004099
2.96647 5.16328 6.69213 -0.071820 -0.039577 0.103377
5.06695 5.99083 4.51068 -0.075381 -0.015997 0.056462
3.40226 1.02557 6.81798 0.009119 -0.008257 0.010542
2.18192 2.08990 4.96072 -0.012675 -0.014388 -0.019597
6.58722 2.32075 3.24800 -0.001544 -0.006014 0.015054
7.01946 3.06877 5.56401 0.004766 -0.027966 -0.007535
1.50242 5.38384 6.55349 -0.007292 -0.011229 0.022810
3.51283 5.76879 7.93653 -0.017725 -0.023477 0.012323
3.23707 8.78056 4.12832 -0.091002 -0.067955 0.337500
4.76046 6.78058 3.29512 0.013843 -0.005059 -0.012385
6.10593 6.63703 5.36160 0.022051 0.003924 -0.009955
3.07208 8.51978 4.82518 0.057722 0.158060 -0.338216
-----------------------------------------------------------------------------------
total drift: -0.017293 -0.024109 -0.007094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3471074317 eV
energy without entropy= -91.3614744279 energy(sigma->0) = -91.35189643
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.236 2.975 0.005 4.216
3 1.236 2.972 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.935
7 0.673 0.960 0.309 1.942
8 0.673 0.955 0.304 1.932
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.322
User time (sec): 157.458
System time (sec): 0.864
Elapsed time (sec): 158.523
Maximum memory used (kb): 890272.
Average memory used (kb): N/A
Minor page faults: 170902
Major page faults: 0
Voluntary context switches: 4550