./iterations/neb0_image09_iter276_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 09:23:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.211 0.495- 6 1.64 5 1.65
2 0.571 0.450 0.411- 8 1.64 6 1.65
3 0.323 0.352 0.672- 5 1.64 7 1.65
4 0.374 0.582 0.540- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.607 0.293 0.447- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.515 0.671- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.099 0.676- 5 1.49
10 0.219 0.209 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.156 0.546 0.660- 7 1.48
14 0.361 0.568 0.795- 7 1.49
15 0.313 0.919 0.438- 18 0.74
16 0.478 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.859 0.463- 15 0.74
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)
0.472796850 0.211054330 0.494892150
0.571241110 0.449761870 0.410826480
0.322668000 0.351573510 0.672084780
0.373839380 0.582419420 0.539738030
0.333356780 0.214474270 0.582127250
0.606796880 0.293257530 0.447253290
0.300326480 0.514637200 0.670539940
0.512301270 0.596805140 0.452471810
0.334161780 0.099449850 0.676074910
0.218895090 0.208739450 0.486690280
0.658242670 0.229134130 0.323985340
0.707114420 0.290373610 0.557234760
0.155503900 0.545758100 0.660127820
0.360675370 0.568002540 0.795300800
0.312991120 0.918720000 0.437651310
0.478284220 0.670030460 0.328286950
0.614973070 0.668834950 0.533125140
0.275917790 0.859491550 0.462646620
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)
0.47279685 0.21105433 0.49489215
0.57124111 0.44976187 0.41082648
0.32266800 0.35157351 0.67208478
0.37383938 0.58241942 0.53973803
0.33335678 0.21447427 0.58212725
0.60679688 0.29325753 0.44725329
0.30032648 0.51463720 0.67053994
0.51230127 0.59680514 0.45247181
0.33416178 0.09944985 0.67607491
0.21889509 0.20873945 0.48669028
0.65824267 0.22913413 0.32398534
0.70711442 0.29037361 0.55723476
0.15550390 0.54575810 0.66012782
0.36067537 0.56800254 0.79530080
0.31299112 0.91872000 0.43765131
0.47828422 0.67003046 0.32828695
0.61497307 0.66883495 0.53312514
0.27591779 0.85949155 0.46264662
position of ions in cartesian coordinates (Angst):
4.72796850 2.11054330 4.94892150
5.71241110 4.49761870 4.10826480
3.22668000 3.51573510 6.72084780
3.73839380 5.82419420 5.39738030
3.33356780 2.14474270 5.82127250
6.06796880 2.93257530 4.47253290
3.00326480 5.14637200 6.70539940
5.12301270 5.96805140 4.52471810
3.34161780 0.99449850 6.76074910
2.18895090 2.08739450 4.86690280
6.58242670 2.29134130 3.23985340
7.07114420 2.90373610 5.57234760
1.55503900 5.45758100 6.60127820
3.60675370 5.68002540 7.95300800
3.12991120 9.18720000 4.37651310
4.78284220 6.70030460 3.28286950
6.14973070 6.68834950 5.33125140
2.75917790 8.59491550 4.62646620
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1351
Maximum index for augmentation-charges 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741143E+03 (-0.1428271E+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 = 1066.80380156
-Hartree energ DENC = -2857.96182220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05387291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019457
eigenvalues EBANDS = -267.52652493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.11433990 eV
energy without entropy = 374.09414533 energy(sigma->0) = 374.10760838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708154E+03 (-0.3581632E+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 = 1066.80380156
-Hartree energ DENC = -2857.96182220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05387291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145789
eigenvalues EBANDS = -638.32316305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29896511 eV
energy without entropy = 3.29750721 energy(sigma->0) = 3.29847914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001706E+03 (-0.9984690E+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 = 1066.80380156
-Hartree energ DENC = -2857.96182220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05387291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01401826
eigenvalues EBANDS = -738.50635604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.87166752 eV
energy without entropy = -96.88568578 energy(sigma->0) = -96.87634028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4434846E+01 (-0.4424341E+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 = 1066.80380156
-Hartree energ DENC = -2857.96182220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05387291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01708935
eigenvalues EBANDS = -742.94427352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30651392 eV
energy without entropy = -101.32360326 energy(sigma->0) = -101.31221036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8593263E-01 (-0.8589572E-01)
number of electron 50.0000116 magnetization
augmentation part 2.7036978 magnetization
Broyden mixing:
rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01
rms(prec ) = 0.27776E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -2857.96182220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05387291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675749
eigenvalues EBANDS = -743.02987430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39244655 eV
energy without entropy = -101.40920404 energy(sigma->0) = -101.39803238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8701599E+01 (-0.3102282E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1341663 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13246E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
1.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -2960.11299858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91146437
PAW double counting = 3157.83636801 -3096.23369567
entropy T*S EENTRO = 0.01721742
eigenvalues EBANDS = -637.54815580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.69084749 eV
energy without entropy = -92.70806491 energy(sigma->0) = -92.69658663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8788107E+00 (-0.1719201E+00)
number of electron 50.0000096 magnetization
augmentation part 2.0487468 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1120 1.4435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -2986.48108348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10290544
PAW double counting = 4875.31139558 -4813.83507253
entropy T*S EENTRO = 0.01501992
eigenvalues EBANDS = -612.36415445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81203677 eV
energy without entropy = -91.82705669 energy(sigma->0) = -91.81704341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3779169E+00 (-0.5475821E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0669287 magnetization
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16204E+00
rms(prec ) = 0.22077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1928 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3002.17256653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41906048
PAW double counting = 5648.86621943 -5587.40408647
entropy T*S EENTRO = 0.01372310
eigenvalues EBANDS = -597.59542268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43411991 eV
energy without entropy = -91.44784301 energy(sigma->0) = -91.43869427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8056514E-01 (-0.1316390E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0694679 magnetization
Broyden mixing:
rms(total) = 0.42334E-01 rms(broyden)= 0.42313E-01
rms(prec ) = 0.85026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5846
2.4419 1.0980 1.0980 1.7006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3017.81330233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41985123
PAW double counting = 5947.20008359 -5885.79024630
entropy T*S EENTRO = 0.01369808
eigenvalues EBANDS = -582.82259178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35355476 eV
energy without entropy = -91.36725284 energy(sigma->0) = -91.35812079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8283584E-02 (-0.4596189E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0584832 magnetization
Broyden mixing:
rms(total) = 0.30588E-01 rms(broyden)= 0.30575E-01
rms(prec ) = 0.53101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4890 2.4890 0.9476 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3027.80541552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81368921
PAW double counting = 5959.82127284 -5898.42726412
entropy T*S EENTRO = 0.01402508
eigenvalues EBANDS = -573.20053142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34527118 eV
energy without entropy = -91.35929626 energy(sigma->0) = -91.34994621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4672621E-02 (-0.1379082E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0661912 magnetization
Broyden mixing:
rms(total) = 0.14515E-01 rms(broyden)= 0.14506E-01
rms(prec ) = 0.29696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6742
2.8253 1.9883 1.9883 0.9395 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3028.83701330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71154473
PAW double counting = 5878.67755516 -5817.23541890
entropy T*S EENTRO = 0.01396843
eigenvalues EBANDS = -572.11953268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34994380 eV
energy without entropy = -91.36391223 energy(sigma->0) = -91.35459994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3049663E-02 (-0.2981497E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0668360 magnetization
Broyden mixing:
rms(total) = 0.12014E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.19791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8078
3.7151 2.5387 2.1023 1.1617 1.1617 0.9461 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3031.84264130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81135510
PAW double counting = 5896.73347674 -5835.28804197
entropy T*S EENTRO = 0.01395413
eigenvalues EBANDS = -569.22004892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35299346 eV
energy without entropy = -91.36694759 energy(sigma->0) = -91.35764484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3704356E-02 (-0.2510010E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0629318 magnetization
Broyden mixing:
rms(total) = 0.50185E-02 rms(broyden)= 0.50123E-02
rms(prec ) = 0.89695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
4.6148 2.5747 2.1501 1.5830 1.1471 1.1471 0.9701 0.9701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3033.70205028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84201849
PAW double counting = 5902.65260996 -5841.21189853
entropy T*S EENTRO = 0.01402292
eigenvalues EBANDS = -567.39035314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35669782 eV
energy without entropy = -91.37072074 energy(sigma->0) = -91.36137213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3181990E-02 (-0.5882917E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0637331 magnetization
Broyden mixing:
rms(total) = 0.27198E-02 rms(broyden)= 0.27185E-02
rms(prec ) = 0.47531E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
5.7635 2.7204 2.3447 1.7147 0.9301 1.0562 1.0562 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.03224550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83348071
PAW double counting = 5903.00555957 -5841.56315386
entropy T*S EENTRO = 0.01403686
eigenvalues EBANDS = -567.05651035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35987981 eV
energy without entropy = -91.37391667 energy(sigma->0) = -91.36455876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1563961E-02 (-0.1227811E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0635302 magnetization
Broyden mixing:
rms(total) = 0.22581E-02 rms(broyden)= 0.22579E-02
rms(prec ) = 0.34371E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
6.3238 2.7856 2.1934 2.1934 1.1607 1.1607 0.9555 0.9555 1.2923 1.2265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.20630494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83683822
PAW double counting = 5903.79042387 -5842.34959586
entropy T*S EENTRO = 0.01403135
eigenvalues EBANDS = -566.88578916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36144377 eV
energy without entropy = -91.37547512 energy(sigma->0) = -91.36612089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1204054E-02 (-0.2398887E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0643912 magnetization
Broyden mixing:
rms(total) = 0.17830E-02 rms(broyden)= 0.17815E-02
rms(prec ) = 0.23961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0131
6.8604 3.2162 2.5419 2.0107 1.2686 1.1562 1.1562 0.9277 0.9277 1.0390
1.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.05347286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82473684
PAW double counting = 5897.56092122 -5836.11768646
entropy T*S EENTRO = 0.01401294
eigenvalues EBANDS = -567.03011225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36264783 eV
energy without entropy = -91.37666076 energy(sigma->0) = -91.36731881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1511183E-03 (-0.1800906E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0643380 magnetization
Broyden mixing:
rms(total) = 0.13189E-02 rms(broyden)= 0.13188E-02
rms(prec ) = 0.17302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.1034 3.3809 2.5647 2.0624 1.5807 1.3141 1.3141 1.1492 1.1492 0.9481
0.9481 0.8383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.09517133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82677421
PAW double counting = 5899.35469765 -5837.91213146
entropy T*S EENTRO = 0.01402302
eigenvalues EBANDS = -566.98994379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36279894 eV
energy without entropy = -91.37682197 energy(sigma->0) = -91.36747329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2423064E-03 (-0.8549390E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0639816 magnetization
Broyden mixing:
rms(total) = 0.12144E-02 rms(broyden)= 0.12132E-02
rms(prec ) = 0.15750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
7.3871 4.1369 2.5847 2.4504 1.8072 1.1390 1.1390 1.0474 1.0474 0.9252
0.9252 0.9678 0.9678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.09129860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82719755
PAW double counting = 5900.14885098 -5838.70666998
entropy T*S EENTRO = 0.01403685
eigenvalues EBANDS = -566.99411080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36304125 eV
energy without entropy = -91.37707810 energy(sigma->0) = -91.36772020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4775132E-04 (-0.1189767E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0640259 magnetization
Broyden mixing:
rms(total) = 0.57188E-03 rms(broyden)= 0.57180E-03
rms(prec ) = 0.72568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.5622 4.2994 2.6118 2.4748 1.8817 1.0102 1.0102 1.1662 1.1662 1.0838
1.0838 0.9326 0.9326 0.9428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.06722651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82606466
PAW double counting = 5899.63101076 -5838.18857960
entropy T*S EENTRO = 0.01402762
eigenvalues EBANDS = -567.01733868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36308900 eV
energy without entropy = -91.37711663 energy(sigma->0) = -91.36776488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3061455E-04 (-0.1544978E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0639436 magnetization
Broyden mixing:
rms(total) = 0.25343E-03 rms(broyden)= 0.25251E-03
rms(prec ) = 0.34298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0031
7.7303 4.5237 2.5834 2.5834 1.7141 1.7141 0.9740 0.9740 1.1475 1.1475
1.1065 1.1065 0.9328 0.9328 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.07746896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82684516
PAW double counting = 5900.18445155 -5838.74217956
entropy T*S EENTRO = 0.01402431
eigenvalues EBANDS = -567.00774487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36311962 eV
energy without entropy = -91.37714392 energy(sigma->0) = -91.36779439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2271594E-04 (-0.5171182E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0639685 magnetization
Broyden mixing:
rms(total) = 0.39646E-03 rms(broyden)= 0.39638E-03
rms(prec ) = 0.50450E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0311
7.9312 4.9483 2.9756 2.6357 2.0173 2.0002 0.9635 0.9635 1.1622 1.1622
1.1052 1.1052 0.9347 0.9347 0.8291 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.07358880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82664367
PAW double counting = 5900.22801688 -5838.78571539
entropy T*S EENTRO = 0.01402307
eigenvalues EBANDS = -567.01147452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36314233 eV
energy without entropy = -91.37716541 energy(sigma->0) = -91.36781669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.4691158E-05 (-0.9619468E-07)
number of electron 50.0000096 magnetization
augmentation part 2.0639685 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.80380156
-Hartree energ DENC = -3034.07404398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82666959
PAW double counting = 5900.30663532 -5838.86433873
entropy T*S EENTRO = 0.01402502
eigenvalues EBANDS = -567.01104701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36314702 eV
energy without entropy = -91.37717204 energy(sigma->0) = -91.36782203
--------------------------------------------------------------------------------------------------------
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 -79.7057 2 -79.7197 3 -79.7448 4 -79.7346 5 -93.1503
6 -93.1516 7 -93.1822 8 -93.1244 9 -39.6725 10 -39.6500
11 -39.6935 12 -39.6567 13 -39.7400 14 -39.7181 15 -40.4626
16 -39.6638 17 -39.6336 18 -40.4625
E-fermi : -5.7041 XC(G=0): -2.6020 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3210 2.00000
2 -23.8007 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
13.683 -16.766 -0.041 -0.019 0.002 0.051 0.024 -0.003
-16.766 20.573 0.052 0.024 -0.003 -0.065 -0.030 0.004
-0.041 0.052 -10.251 0.011 -0.036 12.663 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.668 -0.085
0.002 -0.003 -0.036 0.064 -10.351 0.048 -0.085 12.796
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0.024 -0.030 -0.015 12.668 -0.085 0.020 -15.569 0.114
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total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.142 0.064 -0.008 0.058 0.026 -0.003
0.574 0.140 0.133 0.061 -0.008 0.026 0.012 -0.002
0.142 0.133 2.259 -0.027 0.070 0.276 -0.016 0.049
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-0.003 -0.002 0.049 -0.086 0.415 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 143.02050 1257.65494 -333.87372 -44.76540 -34.89660 -723.32999
Hartree 835.97964 1697.03683 501.05903 -37.35467 -23.59231 -467.66988
E(xc) -204.58315 -203.94086 -204.91120 0.05405 -0.06824 -0.64228
Local -1557.34621 -3510.21795 -758.96884 84.34507 55.92911 1166.08865
n-local 14.91313 13.58861 15.39390 -0.47313 0.19535 0.92206
augment 7.61499 6.95850 8.01910 0.01414 0.04661 0.78235
Kinetic 749.88798 728.61698 762.83462 -1.74702 2.55245 23.66319
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9800757 -2.7699083 -2.9140535 0.0730329 0.1663648 -0.1858924
in kB -4.7746098 -4.4378842 -4.6688304 0.1170117 0.2665459 -0.2978325
external PRESSURE = -4.6271082 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.184E+03 0.575E+02 0.355E+02 -.201E+03 -.652E+02 -.942E+00 0.167E+02 0.776E+01 0.572E-04 0.830E-03 0.473E-03
-.132E+03 -.429E+02 0.150E+03 0.137E+03 0.442E+02 -.166E+03 -.468E+01 -.150E+01 0.157E+02 0.377E-03 0.254E-03 -.719E-03
0.848E+02 0.539E+02 -.183E+03 -.824E+02 -.589E+02 0.201E+03 -.234E+01 0.513E+01 -.181E+02 -.101E-03 -.742E-04 0.692E-03
0.922E+02 -.159E+03 0.212E+02 -.105E+03 0.169E+03 -.298E+02 0.129E+02 -.104E+02 0.871E+01 0.213E-03 -.610E-04 0.140E-03
0.114E+03 0.138E+03 -.200E+02 -.116E+03 -.140E+03 0.200E+02 0.260E+01 0.229E+01 -.571E-01 -.137E-02 0.625E-03 0.134E-02
-.165E+03 0.800E+02 0.420E+02 0.168E+03 -.815E+02 -.420E+02 -.342E+01 0.158E+01 0.368E-01 0.102E-02 0.197E-02 -.722E-03
0.105E+03 -.908E+02 -.132E+03 -.107E+03 0.926E+02 0.134E+03 0.162E+01 -.183E+01 -.243E+01 0.691E-04 -.705E-03 0.301E-03
-.777E+02 -.153E+03 0.617E+02 0.792E+02 0.156E+03 -.625E+02 -.150E+01 -.296E+01 0.777E+00 0.565E-03 -.989E-03 -.437E-03
0.929E+01 0.402E+02 -.323E+02 -.928E+01 -.427E+02 0.344E+02 -.216E-01 0.249E+01 -.203E+01 -.976E-04 -.205E-04 0.116E-03
0.450E+02 0.155E+02 0.267E+02 -.474E+02 -.157E+02 -.287E+02 0.242E+01 0.128E+00 0.202E+01 -.114E-03 0.308E-04 0.589E-04
-.287E+02 0.249E+02 0.407E+02 0.298E+02 -.263E+02 -.434E+02 -.112E+01 0.140E+01 0.269E+01 0.858E-04 0.852E-04 -.112E-03
-.452E+02 0.992E+01 -.279E+02 0.474E+02 -.998E+01 0.302E+02 -.213E+01 0.690E-01 -.233E+01 0.809E-04 0.115E-03 0.189E-04
0.504E+02 -.168E+02 -.965E+01 -.536E+02 0.175E+02 0.943E+01 0.312E+01 -.675E+00 0.229E+00 -.275E-04 -.392E-04 0.718E-04
-.716E+01 -.233E+02 -.490E+02 0.846E+01 0.245E+02 0.517E+02 -.130E+01 -.114E+01 -.269E+01 0.103E-04 -.162E-04 0.656E-04
-.356E+00 -.133E+02 0.161E+02 0.310E+01 0.177E+02 -.180E+02 -.258E+01 -.411E+01 0.176E+01 -.548E-06 -.499E-04 0.191E-04
0.216E+01 -.312E+02 0.439E+02 -.290E+01 0.329E+02 -.466E+02 0.754E+00 -.160E+01 0.271E+01 0.635E-04 -.264E-04 -.609E-04
-.387E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.196E+02 -.217E+01 -.153E+01 -.169E+01 0.467E-05 -.442E-04 -.237E-04
0.228E+02 0.922E+01 0.211E+00 -.255E+02 -.136E+02 0.163E+01 0.259E+01 0.415E+01 -.174E+01 0.319E-04 0.865E-05 0.199E-04
-----------------------------------------------------------------------------------------------
-.384E+01 -.820E+01 -.114E+02 0.000E+00 0.870E-13 0.464E-13 0.382E+01 0.819E+01 0.114E+02 0.868E-03 0.189E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72797 2.11054 4.94892 -0.045375 0.035955 0.028130
5.71241 4.49762 4.10826 0.037686 -0.186448 -0.004108
3.22668 3.51574 6.72085 -0.004845 0.096820 0.021702
3.73839 5.82419 5.39738 -0.085012 -0.048425 0.107654
3.33357 2.14474 5.82127 0.001363 -0.056642 -0.038943
6.06797 2.93258 4.47253 -0.035633 0.104037 -0.023224
3.00326 5.14637 6.70540 0.075148 -0.027608 -0.095030
5.12301 5.96805 4.52472 0.041559 0.086718 0.017301
3.34162 0.99450 6.76075 -0.004784 0.010763 -0.010772
2.18895 2.08739 4.86690 0.025766 -0.017217 0.021895
6.58243 2.29134 3.23985 0.007496 -0.029140 -0.034230
7.07114 2.90374 5.57235 0.016629 0.011125 0.022652
1.55504 5.45758 6.60128 -0.028333 -0.003033 0.001825
3.60675 5.68003 7.95301 0.002193 0.018018 0.037419
3.12991 9.18720 4.37651 0.157138 0.257590 -0.123982
4.78284 6.70030 3.28287 0.011024 0.009853 -0.049191
6.14973 6.68835 5.33125 -0.015971 -0.009366 0.013260
2.75918 8.59492 4.62647 -0.156049 -0.252999 0.107641
-----------------------------------------------------------------------------------
total drift: -0.022928 -0.003881 0.007691
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3631470242 eV
energy without entropy= -91.3771720429 energy(sigma->0) = -91.36782203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.973 0.005 4.214
5 0.672 0.954 0.305 1.932
6 0.671 0.955 0.306 1.932
7 0.673 0.955 0.304 1.932
8 0.672 0.959 0.309 1.940
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.869
User time (sec): 157.033
System time (sec): 0.836
Elapsed time (sec): 158.033
Maximum memory used (kb): 891316.
Average memory used (kb): N/A
Minor page faults: 165009
Major page faults: 0
Voluntary context switches: 2746