./iterations/neb0_image06_iter161_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 03:59:57
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 0.230 0.485- 5 1.64 6 1.65
2 0.569 0.473 0.443- 8 1.62 6 1.62
3 0.305 0.354 0.662- 5 1.64 7 1.65
4 0.332 0.573 0.509- 7 1.67 8 1.71
5 0.332 0.222 0.568- 10 1.48 9 1.49 1 1.64 3 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.50 2 1.62 1 1.65
7 0.283 0.517 0.658- 14 1.49 13 1.50 3 1.65 4 1.67
8 0.487 0.612 0.445- 16 1.49 17 1.49 2 1.62 4 1.71
9 0.337 0.106 0.660- 5 1.49
10 0.225 0.209 0.466- 5 1.48
11 0.663 0.281 0.316- 6 1.50
12 0.708 0.298 0.564- 6 1.50
13 0.141 0.540 0.698- 7 1.50
14 0.374 0.585 0.756- 7 1.49
15 0.394 0.818 0.512- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.702 0.521- 8 1.49
18 0.329 0.778 0.511- 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)
0.472239550 0.229942650 0.485123540
0.568511340 0.472561380 0.443187880
0.305159060 0.354108560 0.661739010
0.332266300 0.573436170 0.509021620
0.331609910 0.222465430 0.568248390
0.609189020 0.316290310 0.451710980
0.283432000 0.517345000 0.658156490
0.486508750 0.611912440 0.445231860
0.336684710 0.105986430 0.660453100
0.225291320 0.208898520 0.465939440
0.662958040 0.280929800 0.316494280
0.707729410 0.298131150 0.563689100
0.141235140 0.540292560 0.698365280
0.373512940 0.584859320 0.755663570
0.394113740 0.818412810 0.512208060
0.471272350 0.657404490 0.304451760
0.579164050 0.701535190 0.520635960
0.329208320 0.778005630 0.510737710
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)
0.47223955 0.22994265 0.48512354
0.56851134 0.47256138 0.44318788
0.30515906 0.35410856 0.66173901
0.33226630 0.57343617 0.50902162
0.33160991 0.22246543 0.56824839
0.60918902 0.31629031 0.45171098
0.28343200 0.51734500 0.65815649
0.48650875 0.61191244 0.44523186
0.33668471 0.10598643 0.66045310
0.22529132 0.20889852 0.46593944
0.66295804 0.28092980 0.31649428
0.70772941 0.29813115 0.56368910
0.14123514 0.54029256 0.69836528
0.37351294 0.58485932 0.75566357
0.39411374 0.81841281 0.51220806
0.47127235 0.65740449 0.30445176
0.57916405 0.70153519 0.52063596
0.32920832 0.77800563 0.51073771
position of ions in cartesian coordinates (Angst):
4.72239550 2.29942650 4.85123540
5.68511340 4.72561380 4.43187880
3.05159060 3.54108560 6.61739010
3.32266300 5.73436170 5.09021620
3.31609910 2.22465430 5.68248390
6.09189020 3.16290310 4.51710980
2.83432000 5.17345000 6.58156490
4.86508750 6.11912440 4.45231860
3.36684710 1.05986430 6.60453100
2.25291320 2.08898520 4.65939440
6.62958040 2.80929800 3.16494280
7.07729410 2.98131150 5.63689100
1.41235140 5.40292560 6.98365280
3.73512940 5.84859320 7.55663570
3.94113740 8.18412810 5.12208060
4.71272350 6.57404490 3.04451760
5.79164050 7.01535190 5.20635960
3.29208320 7.78005630 5.10737710
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
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 : 640
total energy-change (2. order) : 0.3711871E+03 (-0.1434375E+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 = 1143.78765414
-Hartree energ DENC = -2934.94141608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42381361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02068655
eigenvalues EBANDS = -270.78707618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.18710693 eV
energy without entropy = 371.20779348 energy(sigma->0) = 371.19400245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676264E+03 (-0.3559079E+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 = 1143.78765414
-Hartree energ DENC = -2934.94141608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42381361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00474488
eigenvalues EBANDS = -638.43894303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.56067151 eV
energy without entropy = 3.55592663 energy(sigma->0) = 3.55908988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9963453E+02 (-0.9930587E+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 = 1143.78765414
-Hartree energ DENC = -2934.94141608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42381361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01619131
eigenvalues EBANDS = -738.08491862
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07385765 eV
energy without entropy = -96.09004896 energy(sigma->0) = -96.07925475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4457739E+01 (-0.4445529E+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 = 1143.78765414
-Hartree energ DENC = -2934.94141608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42381361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02264168
eigenvalues EBANDS = -742.54910783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53159649 eV
energy without entropy = -100.55423817 energy(sigma->0) = -100.53914371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8717608E-01 (-0.8712918E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6995205 magnetization
Broyden mixing:
rms(total) = 0.22627E+01 rms(broyden)= 0.22618E+01
rms(prec ) = 0.27649E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -2934.94141608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42381361
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02232725
eigenvalues EBANDS = -742.63596947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61877256 eV
energy without entropy = -100.64109981 energy(sigma->0) = -100.62621498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8607916E+01 (-0.3084446E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1342871 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.13164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3037.18396968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15471748
PAW double counting = 3144.63072473 -3083.01276300
entropy T*S EENTRO = 0.02204616
eigenvalues EBANDS = -637.04441728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.01085625 eV
energy without entropy = -92.03290241 energy(sigma->0) = -92.01820497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8252033E+00 (-0.1736571E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0433993 magnetization
Broyden mixing:
rms(total) = 0.48102E+00 rms(broyden)= 0.48095E+00
rms(prec ) = 0.58635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
1.1209 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3064.17299395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27773677
PAW double counting = 4849.02288584 -4787.53249374
entropy T*S EENTRO = 0.01868977
eigenvalues EBANDS = -611.22228300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18565298 eV
energy without entropy = -91.20434275 energy(sigma->0) = -91.19188291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3769778E+00 (-0.5302989E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0641842 magnetization
Broyden mixing:
rms(total) = 0.17070E+00 rms(broyden)= 0.17069E+00
rms(prec ) = 0.23234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1888 1.1095 1.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3079.69465074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50819528
PAW double counting = 5575.73059700 -5514.24268782
entropy T*S EENTRO = 0.01604858
eigenvalues EBANDS = -596.54898284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80867521 eV
energy without entropy = -90.82472378 energy(sigma->0) = -90.81402473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9280194E-01 (-0.1350736E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0656351 magnetization
Broyden mixing:
rms(total) = 0.42586E-01 rms(broyden)= 0.42563E-01
rms(prec ) = 0.87621E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5131
2.3649 1.0887 1.0887 1.5100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3096.30729484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53422441
PAW double counting = 5881.00754430 -5819.57481106
entropy T*S EENTRO = 0.01523204
eigenvalues EBANDS = -580.81357345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71587326 eV
energy without entropy = -90.73110530 energy(sigma->0) = -90.72095061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1022537E-01 (-0.3330889E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0577190 magnetization
Broyden mixing:
rms(total) = 0.27697E-01 rms(broyden)= 0.27688E-01
rms(prec ) = 0.54737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6512
2.5058 2.5058 0.9497 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3104.99466943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87047354
PAW double counting = 5891.68043524 -5830.25797438
entropy T*S EENTRO = 0.01546436
eigenvalues EBANDS = -572.44218257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70564789 eV
energy without entropy = -90.72111226 energy(sigma->0) = -90.71080268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3690602E-02 (-0.8875869E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0624241 magnetization
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14188E-01
rms(prec ) = 0.30441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.6398 2.1422 0.9863 1.3668 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3108.24001977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86295348
PAW double counting = 5815.70588717 -5754.24351081
entropy T*S EENTRO = 0.01554288
eigenvalues EBANDS = -569.23299677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70933850 eV
energy without entropy = -90.72488137 energy(sigma->0) = -90.71451945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2723019E-02 (-0.2002498E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0605939 magnetization
Broyden mixing:
rms(total) = 0.81700E-02 rms(broyden)= 0.81684E-02
rms(prec ) = 0.19805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7453
3.4918 2.4538 2.0724 1.1265 1.1265 0.9729 0.9729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3110.69638814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94815002
PAW double counting = 5834.37409787 -5772.91289434
entropy T*S EENTRO = 0.01530969
eigenvalues EBANDS = -566.86314194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71206151 eV
energy without entropy = -90.72737121 energy(sigma->0) = -90.71716475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4166430E-02 (-0.2071473E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0618040 magnetization
Broyden mixing:
rms(total) = 0.74261E-02 rms(broyden)= 0.74237E-02
rms(prec ) = 0.12241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
3.5508 2.5106 2.0615 0.9222 1.1039 1.1039 1.1535 1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3112.47671852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95007353
PAW double counting = 5823.39448078 -5761.92169884
entropy T*S EENTRO = 0.01519313
eigenvalues EBANDS = -565.10036337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71622794 eV
energy without entropy = -90.73142108 energy(sigma->0) = -90.72129232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3385691E-02 (-0.1651192E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0606093 magnetization
Broyden mixing:
rms(total) = 0.55199E-02 rms(broyden)= 0.55158E-02
rms(prec ) = 0.86473E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8172
5.0238 2.6508 2.1938 1.1347 1.1347 1.2122 0.9214 1.0418 1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.12651800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95880934
PAW double counting = 5828.46867172 -5767.00034412
entropy T*S EENTRO = 0.01550317
eigenvalues EBANDS = -564.45854108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71961364 eV
energy without entropy = -90.73511680 energy(sigma->0) = -90.72478136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.1637383E-02 (-0.4316689E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0601698 magnetization
Broyden mixing:
rms(total) = 0.47658E-02 rms(broyden)= 0.47652E-02
rms(prec ) = 0.66868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8679
5.7149 2.7450 2.4005 1.7124 1.1047 1.1047 0.9789 0.9789 0.9693 0.9693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.47296646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96375380
PAW double counting = 5832.22499063 -5770.75754272
entropy T*S EENTRO = 0.01543183
eigenvalues EBANDS = -564.11772344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72125102 eV
energy without entropy = -90.73668285 energy(sigma->0) = -90.72639496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 735
total energy-change (2. order) :-0.1463764E-02 (-0.4438561E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0601589 magnetization
Broyden mixing:
rms(total) = 0.21585E-02 rms(broyden)= 0.21561E-02
rms(prec ) = 0.32094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9600
6.7235 3.0393 2.5210 2.0255 1.1502 1.1502 1.0299 1.0299 0.9070 0.9917
0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.57951134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96293783
PAW double counting = 5832.84742448 -5771.38037814
entropy T*S EENTRO = 0.01532214
eigenvalues EBANDS = -564.01131510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72271478 eV
energy without entropy = -90.73803692 energy(sigma->0) = -90.72782216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8040502E-03 (-0.1720497E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0608966 magnetization
Broyden mixing:
rms(total) = 0.17210E-02 rms(broyden)= 0.17198E-02
rms(prec ) = 0.22836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
7.0933 3.4812 2.5674 2.1254 1.4804 1.1438 1.1438 0.9088 1.0017 1.0017
0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.41737770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95271074
PAW double counting = 5830.08300401 -5768.61427078
entropy T*S EENTRO = 0.01531130
eigenvalues EBANDS = -564.16570173
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72351883 eV
energy without entropy = -90.73883013 energy(sigma->0) = -90.72862260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.3189760E-03 (-0.2646277E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0609408 magnetization
Broyden mixing:
rms(total) = 0.12800E-02 rms(broyden)= 0.12799E-02
rms(prec ) = 0.16276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
7.4045 4.0642 2.6535 2.3770 1.8087 1.0039 1.0039 1.1274 1.1274 1.0144
1.0144 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.40798225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95207005
PAW double counting = 5829.78999367 -5768.32105506
entropy T*S EENTRO = 0.01532817
eigenvalues EBANDS = -564.17499772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72383781 eV
energy without entropy = -90.73916598 energy(sigma->0) = -90.72894720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1343510E-03 (-0.3755601E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0607354 magnetization
Broyden mixing:
rms(total) = 0.42890E-03 rms(broyden)= 0.42780E-03
rms(prec ) = 0.57182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9578
7.4469 4.0931 2.4896 2.4896 1.7943 1.0113 1.0113 1.0437 1.0437 1.0801
1.0801 0.9822 0.9822 0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.40065496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95214057
PAW double counting = 5830.39964765 -5768.93092861
entropy T*S EENTRO = 0.01536007
eigenvalues EBANDS = -564.18234222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72397216 eV
energy without entropy = -90.73933223 energy(sigma->0) = -90.72909218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.3695794E-04 (-0.6355935E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0607735 magnetization
Broyden mixing:
rms(total) = 0.32249E-03 rms(broyden)= 0.32235E-03
rms(prec ) = 0.43211E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0371
7.8164 4.6241 2.7242 2.7242 2.0233 1.6266 1.0193 1.0193 1.1000 1.1000
1.0649 1.0649 0.9349 0.8719 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.38868302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95158369
PAW double counting = 5830.49047060 -5769.02166041
entropy T*S EENTRO = 0.01534147
eigenvalues EBANDS = -564.19386679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72400912 eV
energy without entropy = -90.73935059 energy(sigma->0) = -90.72912294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.2418939E-04 (-0.4659438E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0607433 magnetization
Broyden mixing:
rms(total) = 0.28676E-03 rms(broyden)= 0.28668E-03
rms(prec ) = 0.35953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9605
7.8810 4.6647 2.7296 2.7296 1.9893 1.6674 1.1293 1.1293 0.9516 0.9516
0.8845 0.9055 0.9949 0.9949 0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.40174560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95241665
PAW double counting = 5830.79168376 -5769.32303402
entropy T*S EENTRO = 0.01533777
eigenvalues EBANDS = -564.18149720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72403331 eV
energy without entropy = -90.73937108 energy(sigma->0) = -90.72914590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1523390E-05 (-0.8091459E-07)
number of electron 49.9999977 magnetization
augmentation part 2.0607433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1143.78765414
-Hartree energ DENC = -3113.40732946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95270751
PAW double counting = 5830.91155152 -5769.44299899
entropy T*S EENTRO = 0.01534461
eigenvalues EBANDS = -564.17611536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72403483 eV
energy without entropy = -90.73937944 energy(sigma->0) = -90.72914970
--------------------------------------------------------------------------------------------------------
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 -79.5823 2 -79.6374 3 -79.6710 4 -79.5544 5 -93.0016
6 -93.1190 7 -93.2075 8 -93.2635 9 -39.5435 10 -39.5498
11 -39.6458 12 -39.6260 13 -39.8721 14 -39.6239 15 -40.6379
16 -39.7603 17 -39.7499 18 -40.8022
E-fermi : -5.6611 XC(G=0): -2.5659 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-0.025 0.032 0.009 -10.225 0.057 -0.012 12.627 -0.077
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total augmentation occupancy for first ion, spin component: 1
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0.126 0.116 2.270 -0.029 0.086 0.278 -0.015 0.058
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-0.007 -0.003 0.058 -0.077 0.421 0.016 -0.022 0.080
------------------------ 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 317.37548 1272.40213 -445.99209 -87.94704 -82.38720 -658.71772
Hartree 976.12925 1710.38815 426.88521 -60.34968 -62.16774 -434.89476
E(xc) -204.37486 -203.89576 -205.04280 -0.04512 -0.01454 -0.53335
Local -1866.26627 -3541.24825 -575.30624 147.47192 143.91151 1075.13703
n-local 14.45639 13.76879 15.43121 0.33776 -0.14393 -0.12669
augment 7.37594 7.10366 8.04911 -0.00571 0.04104 0.68159
Kinetic 742.36621 735.67593 763.98428 -1.89750 1.43928 19.95797
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.4048166 1.7276975 -4.4582658 -2.4353810 0.6784303 1.5040861
in kB -8.6594746 2.7680778 -7.1429325 -3.9019123 1.0869656 2.4098127
external PRESSURE = -4.3447764 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
-----------------------------------------------------------------------------------------------
-.437E+02 0.190E+03 0.745E+02 0.449E+02 -.205E+03 -.847E+02 -.594E+00 0.145E+02 0.101E+02 0.321E-04 -.965E-03 -.376E-03
-.169E+03 -.599E+02 0.809E+02 0.178E+03 0.634E+02 -.832E+02 -.809E+01 -.368E+01 0.225E+01 0.175E-04 0.310E-03 -.140E-03
0.981E+02 0.675E+02 -.190E+03 -.993E+02 -.732E+02 0.209E+03 0.118E+01 0.602E+01 -.189E+02 -.161E-03 0.165E-03 0.545E-03
0.146E+03 -.119E+03 0.800E+02 -.162E+03 0.122E+03 -.972E+02 0.166E+02 -.282E+01 0.172E+02 0.295E-03 0.316E-03 0.262E-03
0.105E+03 0.151E+03 -.121E+02 -.107E+03 -.154E+03 0.116E+02 0.220E+01 0.234E+01 0.471E+00 0.526E-03 0.570E-04 -.839E-04
-.177E+03 0.868E+02 0.444E+02 0.179E+03 -.863E+02 -.448E+02 -.246E+01 -.851E+00 0.513E+00 -.673E-03 0.939E-04 0.261E-04
0.102E+03 -.942E+02 -.138E+03 -.101E+03 0.958E+02 0.142E+03 -.218E+00 -.167E+01 -.335E+01 -.957E-04 -.337E-03 0.777E-03
-.524E+02 -.163E+03 0.707E+02 0.571E+02 0.163E+03 -.732E+02 -.555E+01 -.115E+01 0.276E+01 0.754E-03 -.128E-03 -.180E-03
0.760E+01 0.417E+02 -.306E+02 -.750E+01 -.442E+02 0.325E+02 -.112E+00 0.249E+01 -.198E+01 0.979E-05 -.116E-03 0.482E-04
0.427E+02 0.203E+02 0.304E+02 -.452E+02 -.206E+02 -.327E+02 0.227E+01 0.301E+00 0.224E+01 -.180E-04 -.450E-04 -.424E-04
-.295E+02 0.180E+02 0.438E+02 0.306E+02 -.189E+02 -.464E+02 -.111E+01 0.673E+00 0.285E+01 0.234E-04 -.410E-04 -.967E-04
-.437E+02 0.132E+02 -.283E+02 0.456E+02 -.136E+02 0.303E+02 -.201E+01 0.353E+00 -.232E+01 0.324E-04 -.313E-05 0.699E-04
0.468E+02 -.150E+02 -.229E+02 -.497E+02 0.156E+02 0.234E+02 0.298E+01 -.428E+00 -.944E+00 -.374E-04 0.121E-04 0.122E-03
-.146E+02 -.267E+02 -.474E+02 0.165E+02 0.281E+02 0.496E+02 -.190E+01 -.145E+01 -.205E+01 0.674E-05 0.602E-04 0.912E-04
-.127E+02 -.357E+02 -.123E+01 0.164E+02 0.388E+02 0.142E+01 -.407E+01 -.269E+01 -.178E+00 0.237E-04 0.856E-04 0.274E-04
-.124E+01 -.255E+02 0.498E+02 0.722E+00 0.266E+02 -.527E+02 0.268E+00 -.942E+00 0.305E+01 0.576E-04 0.797E-04 -.825E-04
-.357E+02 -.374E+02 -.157E+02 0.373E+02 0.393E+02 0.174E+02 -.206E+01 -.182E+01 -.153E+01 -.223E-04 0.597E-04 -.172E-05
0.298E+02 -.251E+02 0.134E+01 -.338E+02 0.231E+02 -.143E+01 0.428E+01 0.257E+01 0.355E-01 0.304E-04 0.131E-03 0.433E-04
-----------------------------------------------------------------------------------------------
-.154E+01 -.117E+02 -.102E+02 0.355E-13 -.284E-13 0.107E-12 0.154E+01 0.117E+02 0.102E+02 0.801E-03 -.264E-03 0.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72240 2.29943 4.85124 0.601165 -0.009011 -0.149091
5.68511 4.72561 4.43188 0.421505 -0.082481 -0.065810
3.05159 3.54109 6.61739 -0.016023 0.250231 0.176811
3.32266 5.73436 5.09022 0.555425 -0.009395 -0.023699
3.31610 2.22465 5.68248 -0.023103 -0.330244 -0.033444
6.09189 3.16290 4.51711 -0.222080 -0.353139 0.062782
2.83432 5.17345 6.58156 0.493886 -0.108952 -0.133528
4.86509 6.11912 4.45232 -0.785369 -0.313651 0.178095
3.36685 1.05986 6.60453 -0.011674 -0.019307 -0.011691
2.25291 2.08899 4.65939 -0.179916 -0.004011 -0.013579
6.62958 2.80930 3.16494 -0.047100 -0.221269 0.259217
7.07729 2.98131 5.63689 -0.096056 -0.053425 -0.239204
1.41235 5.40293 6.98365 0.082939 0.176480 -0.443476
3.73513 5.84859 7.55664 0.000364 -0.115354 0.165848
3.94114 8.18413 5.12208 -0.405213 0.356154 0.014626
4.71272 6.57404 3.04452 -0.254520 0.117756 0.134582
5.79164 7.01535 5.20636 -0.406521 0.089124 0.175170
3.29208 7.78006 5.10738 0.292293 0.630492 -0.053610
-----------------------------------------------------------------------------------
total drift: -0.001001 -0.032562 -0.006024
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7240348302 eV
energy without entropy= -90.7393794392 energy(sigma->0) = -90.72914970
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.215
2 1.232 3.008 0.004 4.244
3 1.237 2.975 0.005 4.217
4 1.241 2.936 0.005 4.183
5 0.673 0.964 0.315 1.952
6 0.670 0.953 0.312 1.935
7 0.672 0.948 0.294 1.914
8 0.673 0.934 0.293 1.899
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.151
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.163
User time (sec): 159.291
System time (sec): 0.872
Elapsed time (sec): 160.349
Maximum memory used (kb): 889140.
Average memory used (kb): N/A
Minor page faults: 166839
Major page faults: 0
Voluntary context switches: 2362