./iterations/neb0_image03_iter284_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:45:41
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 0.458 0.262 0.482- 6 1.64 5 1.64
2 0.545 0.492 0.373- 6 1.64 8 1.65
3 0.305 0.363 0.682- 5 1.63 7 1.64
4 0.294 0.630 0.628- 18 0.98 7 1.66
5 0.324 0.241 0.575- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.590 0.345 0.432- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.510 0.732- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.564 0.656 0.372- 15 1.49 17 1.50 16 1.51 2 1.65
9 0.342 0.115 0.651- 5 1.48
10 0.208 0.236 0.484- 5 1.48
11 0.652 0.269 0.321- 6 1.49
12 0.684 0.364 0.546- 6 1.49
13 0.104 0.500 0.751- 7 1.48
14 0.319 0.547 0.857- 7 1.48
15 0.429 0.717 0.363- 8 1.49
16 0.644 0.696 0.250- 8 1.51
17 0.633 0.700 0.497- 8 1.50
18 0.264 0.630 0.535- 4 0.98
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)
0.457757010 0.262210670 0.482244100
0.545014980 0.491530480 0.372576980
0.305222580 0.363131870 0.682014110
0.293802840 0.630462950 0.627744690
0.324272060 0.240988100 0.575144380
0.589711300 0.345305730 0.431914260
0.250620560 0.509746710 0.732410600
0.564140700 0.655677590 0.371879840
0.341722030 0.114856180 0.651228140
0.207806380 0.235938630 0.483555760
0.651510280 0.268594140 0.320574350
0.684372100 0.363643860 0.545742060
0.103734750 0.499726480 0.751132530
0.319461320 0.547344630 0.857460860
0.429075320 0.717317470 0.363048960
0.644171010 0.695846910 0.250200840
0.633232150 0.700385850 0.497435800
0.264458740 0.629809750 0.534749330
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)
0.45775701 0.26221067 0.48224410
0.54501498 0.49153048 0.37257698
0.30522258 0.36313187 0.68201411
0.29380284 0.63046295 0.62774469
0.32427206 0.24098810 0.57514438
0.58971130 0.34530573 0.43191426
0.25062056 0.50974671 0.73241060
0.56414070 0.65567759 0.37187984
0.34172203 0.11485618 0.65122814
0.20780638 0.23593863 0.48355576
0.65151028 0.26859414 0.32057435
0.68437210 0.36364386 0.54574206
0.10373475 0.49972648 0.75113253
0.31946132 0.54734463 0.85746086
0.42907532 0.71731747 0.36304896
0.64417101 0.69584691 0.25020084
0.63323215 0.70038585 0.49743580
0.26445874 0.62980975 0.53474933
position of ions in cartesian coordinates (Angst):
4.57757010 2.62210670 4.82244100
5.45014980 4.91530480 3.72576980
3.05222580 3.63131870 6.82014110
2.93802840 6.30462950 6.27744690
3.24272060 2.40988100 5.75144380
5.89711300 3.45305730 4.31914260
2.50620560 5.09746710 7.32410600
5.64140700 6.55677590 3.71879840
3.41722030 1.14856180 6.51228140
2.07806380 2.35938630 4.83555760
6.51510280 2.68594140 3.20574350
6.84372100 3.63643860 5.45742060
1.03734750 4.99726480 7.51132530
3.19461320 5.47344630 8.57460860
4.29075320 7.17317470 3.63048960
6.44171010 6.95846910 2.50200840
6.33232150 7.00385850 4.97435800
2.64458740 6.29809750 5.34749330
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630866E+03 (-0.1432186E+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 = 842.90028240
-Hartree energ DENC = -2637.72615701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77791280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00032180
eigenvalues EBANDS = -274.58988620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.08664818 eV
energy without entropy = 363.08696998 energy(sigma->0) = 363.08675545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3620670E+03 (-0.3496150E+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 = 842.90028240
-Hartree energ DENC = -2637.72615701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77791280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144970
eigenvalues EBANDS = -636.65869802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.01960785 eV
energy without entropy = 1.01815816 energy(sigma->0) = 1.01912462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9704667E+02 (-0.9673894E+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 = 842.90028240
-Hartree energ DENC = -2637.72615701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77791280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02236568
eigenvalues EBANDS = -733.72628265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02706079 eV
energy without entropy = -96.04942647 energy(sigma->0) = -96.03451602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4272816E+01 (-0.4263493E+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 = 842.90028240
-Hartree energ DENC = -2637.72615701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77791280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02816541
eigenvalues EBANDS = -738.00489802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29987643 eV
energy without entropy = -100.32804184 energy(sigma->0) = -100.30926490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8303800E-01 (-0.8301518E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6786999 magnetization
Broyden mixing:
rms(total) = 0.22264E+01 rms(broyden)= 0.22253E+01
rms(prec ) = 0.27390E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2637.72615701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77791280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788193
eigenvalues EBANDS = -738.08765254
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38291443 eV
energy without entropy = -100.41079636 energy(sigma->0) = -100.39220841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8681412E+01 (-0.3139194E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1142368 magnetization
Broyden mixing:
rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2741.39230698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56235048
PAW double counting = 3107.27727842 -3045.70293598
entropy T*S EENTRO = 0.02619859
eigenvalues EBANDS = -631.00752063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70150251 eV
energy without entropy = -91.72770110 energy(sigma->0) = -91.71023538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8357142E+00 (-0.1792510E+00)
number of electron 49.9999962 magnetization
augmentation part 2.0283240 magnetization
Broyden mixing:
rms(total) = 0.48461E+00 rms(broyden)= 0.48454E+00
rms(prec ) = 0.59211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1311 1.3908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2767.55897961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65151535
PAW double counting = 4727.58043997 -4666.11861319
entropy T*S EENTRO = 0.02578991
eigenvalues EBANDS = -605.98137436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86578834 eV
energy without entropy = -90.89157825 energy(sigma->0) = -90.87438498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3901653E+00 (-0.5571251E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0493594 magnetization
Broyden mixing:
rms(total) = 0.16933E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1973 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2782.94056046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91540362
PAW double counting = 5447.35689249 -5385.90127933
entropy T*S EENTRO = 0.02540054
eigenvalues EBANDS = -591.46691351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47562305 eV
energy without entropy = -90.50102359 energy(sigma->0) = -90.48408989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8929037E-01 (-0.1343978E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0531687 magnetization
Broyden mixing:
rms(total) = 0.43884E-01 rms(broyden)= 0.43862E-01
rms(prec ) = 0.87819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.3464 1.1110 1.1110 1.4102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2798.91045115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94151622
PAW double counting = 5752.96405240 -5691.56195697
entropy T*S EENTRO = 0.02528804
eigenvalues EBANDS = -576.38021481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38633267 eV
energy without entropy = -90.41162071 energy(sigma->0) = -90.39476202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6279217E-02 (-0.4336768E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0431562 magnetization
Broyden mixing:
rms(total) = 0.32524E-01 rms(broyden)= 0.32508E-01
rms(prec ) = 0.58035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4757
2.1375 2.1375 0.8934 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2806.86165243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28224751
PAW double counting = 5784.48075389 -5723.09205160
entropy T*S EENTRO = 0.02521190
eigenvalues EBANDS = -568.74999633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38005346 eV
energy without entropy = -90.40526536 energy(sigma->0) = -90.38845742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3775578E-02 (-0.5822793E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0458819 magnetization
Broyden mixing:
rms(total) = 0.11922E-01 rms(broyden)= 0.11914E-01
rms(prec ) = 0.34507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.6194 2.2042 1.0210 1.0210 1.1217 1.1217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2808.15482637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24984036
PAW double counting = 5738.37950304 -5676.95952396
entropy T*S EENTRO = 0.02531454
eigenvalues EBANDS = -567.45957023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38382904 eV
energy without entropy = -90.40914358 energy(sigma->0) = -90.39226722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3313427E-02 (-0.5014024E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0476936 magnetization
Broyden mixing:
rms(total) = 0.11187E-01 rms(broyden)= 0.11183E-01
rms(prec ) = 0.23292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.7177 2.7177 1.1770 1.1770 0.9894 1.0372 1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2811.07261323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33827036
PAW double counting = 5737.33447990 -5675.90392924
entropy T*S EENTRO = 0.02527767
eigenvalues EBANDS = -564.64406152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38714246 eV
energy without entropy = -90.41242013 energy(sigma->0) = -90.39556835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 759
total energy-change (2. order) :-0.4344968E-02 (-0.1325274E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0475774 magnetization
Broyden mixing:
rms(total) = 0.78287E-02 rms(broyden)= 0.78272E-02
rms(prec ) = 0.14250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7036
3.7007 2.3789 2.3789 0.9434 1.0954 1.0954 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2812.43171407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33733170
PAW double counting = 5718.93066902 -5657.49192094
entropy T*S EENTRO = 0.02523867
eigenvalues EBANDS = -563.29652541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39148743 eV
energy without entropy = -90.41672610 energy(sigma->0) = -90.39990032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3468709E-02 (-0.1244393E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0456737 magnetization
Broyden mixing:
rms(total) = 0.51991E-02 rms(broyden)= 0.51970E-02
rms(prec ) = 0.82405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7847
4.7153 2.6495 2.2575 1.2574 1.1175 1.1175 0.9276 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2813.90306325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38380641
PAW double counting = 5734.74689912 -5673.31062943
entropy T*S EENTRO = 0.02523966
eigenvalues EBANDS = -561.87264224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39495614 eV
energy without entropy = -90.42019580 energy(sigma->0) = -90.40336936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2084610E-02 (-0.3075449E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0461009 magnetization
Broyden mixing:
rms(total) = 0.20139E-02 rms(broyden)= 0.20131E-02
rms(prec ) = 0.40128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
5.7186 2.7335 2.4176 1.7933 1.0282 1.0282 1.0999 1.0999 0.9593 0.9735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.01055837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36982055
PAW double counting = 5725.75468536 -5664.31717106
entropy T*S EENTRO = 0.02523186
eigenvalues EBANDS = -561.75448269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39704075 eV
energy without entropy = -90.42227261 energy(sigma->0) = -90.40545137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1394984E-02 (-0.2702922E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0468695 magnetization
Broyden mixing:
rms(total) = 0.26466E-02 rms(broyden)= 0.26453E-02
rms(prec ) = 0.36681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8302
5.8616 2.7846 2.5042 1.6494 1.0401 1.0401 0.8965 1.0674 1.0674 1.1106
1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.03050832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36420041
PAW double counting = 5725.73509596 -5664.29674618
entropy T*S EENTRO = 0.02523727
eigenvalues EBANDS = -561.73114847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39843573 eV
energy without entropy = -90.42367300 energy(sigma->0) = -90.40684816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.4355775E-03 (-0.9952232E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0463004 magnetization
Broyden mixing:
rms(total) = 0.12640E-02 rms(broyden)= 0.12630E-02
rms(prec ) = 0.18596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
6.1485 2.9037 2.1985 2.1985 1.0630 1.0630 1.2350 1.2350 0.9963 0.9963
0.9870 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.09307846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36711028
PAW double counting = 5728.96050722 -5667.52324177
entropy T*S EENTRO = 0.02523644
eigenvalues EBANDS = -561.67083863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39887131 eV
energy without entropy = -90.42410775 energy(sigma->0) = -90.40728346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2970579E-03 (-0.5427550E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0464677 magnetization
Broyden mixing:
rms(total) = 0.96614E-03 rms(broyden)= 0.96559E-03
rms(prec ) = 0.13777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9230
6.9385 3.6550 2.5884 2.2022 1.5605 1.0836 1.0836 0.9449 0.9449 1.0054
1.0054 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.01489077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36174551
PAW double counting = 5727.97874029 -5666.54074063
entropy T*S EENTRO = 0.02522301
eigenvalues EBANDS = -561.74467938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39916837 eV
energy without entropy = -90.42439138 energy(sigma->0) = -90.40757604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1359232E-03 (-0.1397383E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0464105 magnetization
Broyden mixing:
rms(total) = 0.55283E-03 rms(broyden)= 0.55270E-03
rms(prec ) = 0.77114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9129
7.0579 3.8564 2.5471 2.2593 1.7119 1.1070 1.1070 1.0288 1.0288 1.1273
1.1273 1.0729 0.9173 0.8321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.03767384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36282799
PAW double counting = 5728.76067707 -5667.32308714
entropy T*S EENTRO = 0.02522087
eigenvalues EBANDS = -561.72270284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39930429 eV
energy without entropy = -90.42452516 energy(sigma->0) = -90.40771125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.6984806E-04 (-0.1869756E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0464322 magnetization
Broyden mixing:
rms(total) = 0.38356E-03 rms(broyden)= 0.38284E-03
rms(prec ) = 0.52515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9643
7.4197 4.3005 2.5810 2.5810 1.6660 1.6660 1.1218 1.1218 1.0371 1.0371
1.0825 1.0825 0.9207 0.9207 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.03234663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36252523
PAW double counting = 5728.20839003 -5666.77073092
entropy T*S EENTRO = 0.02522079
eigenvalues EBANDS = -561.72786624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39937414 eV
energy without entropy = -90.42459493 energy(sigma->0) = -90.40778107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3896786E-04 (-0.4744681E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0464622 magnetization
Broyden mixing:
rms(total) = 0.16317E-03 rms(broyden)= 0.16304E-03
rms(prec ) = 0.22285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9475
7.5875 4.6031 2.6596 2.6596 1.7529 1.7529 1.1452 1.1452 1.0389 1.0389
1.0862 1.0862 0.9751 0.9236 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.01875507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36200455
PAW double counting = 5728.05689787 -5666.61917762
entropy T*S EENTRO = 0.02521906
eigenvalues EBANDS = -561.74103549
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39941311 eV
energy without entropy = -90.42463217 energy(sigma->0) = -90.40781946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8256047E-05 (-0.2834230E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0464622 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.90028240
-Hartree energ DENC = -2814.02093712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36215031
PAW double counting = 5728.04135693 -5666.60364621
entropy T*S EENTRO = 0.02522013
eigenvalues EBANDS = -561.73899900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39942136 eV
energy without entropy = -90.42464149 energy(sigma->0) = -90.40782807
--------------------------------------------------------------------------------------------------------
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 -79.6871 2 -79.6270 3 -79.6696 4 -79.5779 5 -93.1204
6 -93.0890 7 -92.9323 8 -92.7864 9 -39.6884 10 -39.7367
11 -39.5750 12 -39.6432 13 -39.5365 14 -39.5676 15 -39.7922
16 -39.6089 17 -39.6579 18 -43.8660
E-fermi : -5.7772 XC(G=0): -2.6706 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1740 2.00000
2 -23.9415 2.00000
3 -23.6141 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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-0.001 -0.000 0.064 -0.090 0.407 0.018 -0.025 0.076
------------------------ 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 -44.18127 905.69070 -18.61126 26.05458 -82.98196 -597.72297
Hartree 729.86464 1359.78129 724.38595 4.02860 -45.18271 -442.48030
E(xc) -204.37794 -203.54910 -204.10165 0.07606 -0.08702 -0.26057
Local -1277.47180 -2825.81277 -1279.23304 -27.21299 124.44703 1033.98287
n-local 16.34713 15.47193 16.99675 0.11439 -0.25468 0.36844
augment 8.07430 7.07019 6.77317 -0.15687 0.18538 0.01296
Kinetic 761.22802 730.86846 742.52525 -3.13659 4.03968 6.41425
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9838729 -2.9462296 -3.7317716 -0.2328192 0.1657077 0.3146707
in kB -4.7806936 -4.7203822 -5.9789599 -0.3730177 0.2654931 0.5041582
external PRESSURE = -5.1600119 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.156E+03 0.630E+02 0.294E+02 -.169E+03 -.715E+02 -.709E-01 0.124E+02 0.852E+01 0.119E-03 -.626E-03 -.236E-03
-.306E+02 -.444E+02 0.125E+03 0.181E+02 0.409E+02 -.137E+03 0.125E+02 0.354E+01 0.119E+02 -.254E-04 0.645E-04 0.116E-03
0.419E+02 0.692E+02 -.138E+03 -.348E+02 -.733E+02 0.150E+03 -.700E+01 0.408E+01 -.116E+02 -.443E-03 -.202E-03 0.121E-03
0.199E+02 -.185E+03 -.207E+02 0.136E+01 0.209E+03 0.390E+02 -.213E+02 -.242E+02 -.185E+02 -.499E-03 0.231E-03 -.397E-03
0.952E+02 0.145E+03 -.924E+00 -.976E+02 -.148E+03 0.663E+00 0.252E+01 0.268E+01 0.269E+00 -.296E-03 0.126E-03 0.445E-03
-.156E+03 0.674E+02 0.240E+02 0.159E+03 -.684E+02 -.241E+02 -.388E+01 0.921E+00 -.189E-01 0.137E-03 -.198E-03 -.358E-04
0.922E+02 -.400E+02 -.139E+03 -.939E+02 0.417E+02 0.142E+03 0.179E+01 -.154E+01 -.264E+01 -.278E-03 -.101E-02 0.304E-03
-.458E+02 -.143E+03 0.402E+02 0.461E+02 0.146E+03 -.399E+02 -.110E+00 -.319E+01 -.356E+00 -.934E-04 0.220E-03 -.162E-04
0.302E+01 0.445E+02 -.238E+02 -.266E+01 -.473E+02 0.255E+02 -.391E+00 0.274E+01 -.165E+01 -.886E-04 -.123E-03 0.383E-04
0.433E+02 0.172E+02 0.274E+02 -.459E+02 -.173E+02 -.295E+02 0.249E+01 0.119E+00 0.198E+01 -.121E-03 -.495E-04 -.788E-05
-.302E+02 0.279E+02 0.351E+02 0.315E+02 -.296E+02 -.374E+02 -.132E+01 0.164E+01 0.240E+01 0.814E-04 -.134E-03 -.240E-04
-.425E+02 0.321E+01 -.292E+02 0.445E+02 -.283E+01 0.316E+02 -.199E+01 -.376E+00 -.239E+01 0.101E-03 -.401E-04 0.186E-04
0.479E+02 -.243E+01 -.182E+02 -.511E+02 0.222E+01 0.185E+02 0.314E+01 0.210E+00 -.428E+00 -.922E-04 -.424E-04 0.216E-04
-.103E+02 -.145E+02 -.470E+02 0.119E+02 0.153E+02 0.499E+02 -.153E+01 -.856E+00 -.275E+01 -.234E-04 0.844E-05 0.111E-03
0.243E+02 -.302E+02 0.159E+02 -.272E+02 0.316E+02 -.161E+02 0.280E+01 -.131E+01 0.197E+00 -.823E-04 0.133E-03 0.110E-04
-.233E+02 -.208E+02 0.324E+02 0.248E+02 0.216E+02 -.346E+02 -.158E+01 -.798E+00 0.243E+01 0.289E-04 0.110E-03 -.403E-04
-.264E+02 -.256E+02 -.240E+02 0.277E+02 0.265E+02 0.264E+02 -.139E+01 -.912E+00 -.258E+01 -.122E-04 0.851E-04 0.371E-05
0.394E+02 -.207E+02 0.858E+02 -.417E+02 0.208E+02 -.934E+02 0.230E+01 -.176E+00 0.781E+01 -.255E-03 0.369E-04 -.678E-03
-----------------------------------------------------------------------------------------------
0.131E+02 0.498E+01 0.738E+01 -.711E-14 -.675E-13 0.000E+00 -.131E+02 -.499E+01 -.738E+01 -.184E-02 -.141E-02 -.245E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57757 2.62211 4.82244 0.042983 0.004734 0.009366
5.45015 4.91530 3.72577 0.024692 0.093822 0.023390
3.05223 3.63132 6.82014 0.008382 -0.032046 0.070708
2.93803 6.30463 6.27745 -0.061932 -0.000261 -0.220380
3.24272 2.40988 5.75144 0.192209 0.040882 0.007643
5.89711 3.45306 4.31914 -0.030581 0.011808 -0.105413
2.50621 5.09747 7.32411 0.118823 0.122325 -0.171057
5.64141 6.55678 3.71880 0.232574 -0.084329 -0.087991
3.41722 1.14856 6.51228 -0.025934 -0.042700 0.031188
2.07806 2.35939 4.83556 -0.141815 -0.022984 -0.066547
6.51510 2.68594 3.20574 -0.010687 -0.038176 0.044308
6.84372 3.63644 5.45742 -0.024358 0.013425 0.013951
1.03735 4.99726 7.51133 -0.119476 0.006805 -0.063319
3.19461 5.47345 8.57461 0.055339 -0.036507 0.126103
4.29075 7.17317 3.63049 -0.069064 0.060575 -0.002868
6.44171 6.95847 2.50201 -0.137577 -0.066430 0.269306
6.33232 7.00386 4.97436 -0.052426 -0.009601 -0.159224
2.64459 6.29810 5.34749 -0.001151 -0.021340 0.280837
-----------------------------------------------------------------------------------
total drift: -0.016850 -0.010958 0.001236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3994213641 eV
energy without entropy= -90.4246414912 energy(sigma->0) = -90.40782807
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.004 4.219
2 1.233 2.974 0.005 4.212
3 1.233 2.982 0.004 4.220
4 1.244 2.944 0.010 4.198
5 0.671 0.960 0.313 1.944
6 0.669 0.957 0.310 1.936
7 0.675 0.962 0.302 1.939
8 0.686 0.968 0.200 1.854
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
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): 157.201
User time (sec): 155.957
System time (sec): 1.244
Elapsed time (sec): 157.328
Maximum memory used (kb): 888440.
Average memory used (kb): N/A
Minor page faults: 158747
Major page faults: 0
Voluntary context switches: 3867