./iterations/neb0_image08_iter177_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:44:42
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.411- 8 1.64 6 1.65
3 0.314 0.348 0.680- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.65 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 14 1.48 13 1.48 4 1.65 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.290 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.315 0.895 0.468- 18 0.75
16 0.469 0.665 0.325- 8 1.48
17 0.606 0.684 0.528- 8 1.49
18 0.273 0.836 0.452- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471052510 0.228026770 0.493007570
0.589019780 0.458280660 0.411459390
0.314071640 0.347950080 0.680448780
0.376981210 0.569206490 0.538766890
0.329980140 0.220898950 0.576808630
0.612157710 0.300043110 0.450100220
0.300565030 0.511784820 0.672653380
0.512249590 0.598353640 0.449680020
0.330680450 0.097126360 0.658875920
0.218241560 0.221825080 0.478015470
0.663145650 0.230813140 0.329288450
0.708249100 0.290444180 0.563776350
0.157436180 0.549379860 0.661286670
0.363462000 0.567938600 0.794776660
0.315390150 0.895264410 0.467517920
0.468936070 0.664961530 0.324765430
0.605889780 0.683968190 0.527700660
0.272577710 0.836251980 0.452129400
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)
0.47105251 0.22802677 0.49300757
0.58901978 0.45828066 0.41145939
0.31407164 0.34795008 0.68044878
0.37698121 0.56920649 0.53876689
0.32998014 0.22089895 0.57680863
0.61215771 0.30004311 0.45010022
0.30056503 0.51178482 0.67265338
0.51224959 0.59835364 0.44968002
0.33068045 0.09712636 0.65887592
0.21824156 0.22182508 0.47801547
0.66314565 0.23081314 0.32928845
0.70824910 0.29044418 0.56377635
0.15743618 0.54937986 0.66128667
0.36346200 0.56793860 0.79477666
0.31539015 0.89526441 0.46751792
0.46893607 0.66496153 0.32476543
0.60588978 0.68396819 0.52770066
0.27257771 0.83625198 0.45212940
position of ions in cartesian coordinates (Angst):
4.71052510 2.28026770 4.93007570
5.89019780 4.58280660 4.11459390
3.14071640 3.47950080 6.80448780
3.76981210 5.69206490 5.38766890
3.29980140 2.20898950 5.76808630
6.12157710 3.00043110 4.50100220
3.00565030 5.11784820 6.72653380
5.12249590 5.98353640 4.49680020
3.30680450 0.97126360 6.58875920
2.18241560 2.21825080 4.78015470
6.63145650 2.30813140 3.29288450
7.08249100 2.90444180 5.63776350
1.57436180 5.49379860 6.61286670
3.63462000 5.67938600 7.94776660
3.15390150 8.95264410 4.67517920
4.68936070 6.64961530 3.24765430
6.05889780 6.83968190 5.27700660
2.72577710 8.36251980 4.52129400
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4052 (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) : 0.3738995E+03 (-0.1428145E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2860.79844280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06357927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00753956
eigenvalues EBANDS = -267.55635952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.89948534 eV
energy without entropy = 373.89194578 energy(sigma->0) = 373.89697215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3703396E+03 (-0.3581823E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2860.79844280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06357927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164851
eigenvalues EBANDS = -637.89003916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.55991465 eV
energy without entropy = 3.55826614 energy(sigma->0) = 3.55936515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003095E+03 (-0.1000040E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2860.79844280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06357927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01485943
eigenvalues EBANDS = -738.21279068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.74962595 eV
energy without entropy = -96.76448538 energy(sigma->0) = -96.75457910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4505326E+01 (-0.4492583E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2860.79844280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06357927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784651
eigenvalues EBANDS = -742.72110363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25495182 eV
energy without entropy = -101.27279833 energy(sigma->0) = -101.26090066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8841511E-01 (-0.8835790E-01)
number of electron 50.0000150 magnetization
augmentation part 2.7016655 magnetization
Broyden mixing:
rms(total) = 0.22709E+01 rms(broyden)= 0.22701E+01
rms(prec ) = 0.27745E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2860.79844280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06357927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01751507
eigenvalues EBANDS = -742.80918730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34336693 eV
energy without entropy = -101.36088200 energy(sigma->0) = -101.34920529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8681223E+01 (-0.3094306E+01)
number of electron 50.0000127 magnetization
augmentation part 2.1326435 magnetization
Broyden mixing:
rms(total) = 0.11884E+01 rms(broyden)= 0.11881E+01
rms(prec ) = 0.13213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1909
1.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2962.72409454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91048695
PAW double counting = 3156.13302414 -3094.52585873
entropy T*S EENTRO = 0.02048534
eigenvalues EBANDS = -637.56968924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66214404 eV
energy without entropy = -92.68262939 energy(sigma->0) = -92.66897249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8737044E+00 (-0.1726559E+00)
number of electron 50.0000126 magnetization
augmentation part 2.0471579 magnetization
Broyden mixing:
rms(total) = 0.47914E+00 rms(broyden)= 0.47908E+00
rms(prec ) = 0.58277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1148 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -2989.16374478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10065708
PAW double counting = 4869.71748602 -4808.23626666
entropy T*S EENTRO = 0.01726654
eigenvalues EBANDS = -612.31733990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78843966 eV
energy without entropy = -91.80570620 energy(sigma->0) = -91.79419517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3763019E+00 (-0.5475130E-01)
number of electron 50.0000127 magnetization
augmentation part 2.0659500 magnetization
Broyden mixing:
rms(total) = 0.16109E+00 rms(broyden)= 0.16108E+00
rms(prec ) = 0.21957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1930 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3004.80762660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41235046
PAW double counting = 5641.30443266 -5579.83642957
entropy T*S EENTRO = 0.01495937
eigenvalues EBANDS = -597.59332614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41213778 eV
energy without entropy = -91.42709715 energy(sigma->0) = -91.41712423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7975891E-01 (-0.1299483E-01)
number of electron 50.0000127 magnetization
augmentation part 2.0682035 magnetization
Broyden mixing:
rms(total) = 0.42121E-01 rms(broyden)= 0.42100E-01
rms(prec ) = 0.84379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
2.4344 1.0979 1.0979 1.6903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3020.39338347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40945834
PAW double counting = 5938.71965141 -5877.30492584
entropy T*S EENTRO = 0.01483249
eigenvalues EBANDS = -582.87151383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33237886 eV
energy without entropy = -91.34721135 energy(sigma->0) = -91.33732302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8068761E-02 (-0.4395575E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0576719 magnetization
Broyden mixing:
rms(total) = 0.29862E-01 rms(broyden)= 0.29850E-01
rms(prec ) = 0.52263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.4902 2.4902 0.9548 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3030.21031453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79741315
PAW double counting = 5951.83985832 -5890.44020209
entropy T*S EENTRO = 0.01536564
eigenvalues EBANDS = -573.41993263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32431010 eV
energy without entropy = -91.33967574 energy(sigma->0) = -91.32943198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4671167E-02 (-0.1256339E-02)
number of electron 50.0000127 magnetization
augmentation part 2.0646489 magnetization
Broyden mixing:
rms(total) = 0.13881E-01 rms(broyden)= 0.13873E-01
rms(prec ) = 0.29112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.8127 1.9366 1.9366 0.9565 1.1678 1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3031.39153470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70560766
PAW double counting = 5872.39084446 -5810.94460808
entropy T*S EENTRO = 0.01531092
eigenvalues EBANDS = -572.19810356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32898127 eV
energy without entropy = -91.34429219 energy(sigma->0) = -91.33408491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3004095E-02 (-0.2804790E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0647393 magnetization
Broyden mixing:
rms(total) = 0.10009E-01 rms(broyden)= 0.10008E-01
rms(prec ) = 0.18381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7600
3.4958 2.4751 2.0914 1.1568 1.1568 0.9720 0.9720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3034.35932511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80962546
PAW double counting = 5892.60831330 -5831.16064658
entropy T*S EENTRO = 0.01527644
eigenvalues EBANDS = -569.33873092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33198536 eV
energy without entropy = -91.34726181 energy(sigma->0) = -91.33707751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3348877E-02 (-0.1288505E-03)
number of electron 50.0000127 magnetization
augmentation part 2.0629595 magnetization
Broyden mixing:
rms(total) = 0.45248E-02 rms(broyden)= 0.45225E-02
rms(prec ) = 0.90755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7988
3.9401 2.4184 2.2291 0.9432 1.2316 1.2316 1.1980 1.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3035.89288761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82085614
PAW double counting = 5889.54885754 -5828.10064990
entropy T*S EENTRO = 0.01535459
eigenvalues EBANDS = -567.82036703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33533424 eV
energy without entropy = -91.35068883 energy(sigma->0) = -91.34045244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3403824E-02 (-0.8499372E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0631352 magnetization
Broyden mixing:
rms(total) = 0.39564E-02 rms(broyden)= 0.39538E-02
rms(prec ) = 0.62430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8689
5.2369 2.6360 2.2857 1.3687 0.9277 1.1218 1.1218 1.0605 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.40089774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81919767
PAW double counting = 5893.38681879 -5831.93901197
entropy T*S EENTRO = 0.01543412
eigenvalues EBANDS = -567.31378097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33873806 eV
energy without entropy = -91.35417218 energy(sigma->0) = -91.34388277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9858380E-03 (-0.2274635E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0621659 magnetization
Broyden mixing:
rms(total) = 0.34685E-02 rms(broyden)= 0.34677E-02
rms(prec ) = 0.50024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8808
5.7730 2.7363 2.0976 1.9720 1.1382 1.1382 0.9475 0.9475 1.0286 1.0286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.66927071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82898515
PAW double counting = 5897.53560720 -5836.09046020
entropy T*S EENTRO = 0.01541753
eigenvalues EBANDS = -567.05350491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33972390 eV
energy without entropy = -91.35514143 energy(sigma->0) = -91.34486308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1180734E-02 (-0.2572633E-04)
number of electron 50.0000127 magnetization
augmentation part 2.0628788 magnetization
Broyden mixing:
rms(total) = 0.11667E-02 rms(broyden)= 0.11642E-02
rms(prec ) = 0.22288E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
6.8188 3.1822 2.5581 1.9617 1.1657 1.1657 1.2508 0.9477 0.9477 0.9953
0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.58864784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81813723
PAW double counting = 5892.23465299 -5830.78748178
entropy T*S EENTRO = 0.01538188
eigenvalues EBANDS = -567.12644916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34090464 eV
energy without entropy = -91.35628652 energy(sigma->0) = -91.34603193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.7323925E-03 (-0.6800567E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0629911 magnetization
Broyden mixing:
rms(total) = 0.13453E-02 rms(broyden)= 0.13451E-02
rms(prec ) = 0.17881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0375
7.0808 3.5963 2.5890 2.1601 1.8090 1.0353 1.0353 1.1481 1.1481 0.9570
0.9570 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.59248572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81765347
PAW double counting = 5892.89211417 -5831.44485541
entropy T*S EENTRO = 0.01537981
eigenvalues EBANDS = -567.12294539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34163703 eV
energy without entropy = -91.35701684 energy(sigma->0) = -91.34676363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2829198E-03 (-0.4223300E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0630223 magnetization
Broyden mixing:
rms(total) = 0.74124E-03 rms(broyden)= 0.74077E-03
rms(prec ) = 0.94430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0406
7.2283 4.0548 2.5482 2.5482 1.8063 1.0343 1.0343 1.1639 1.1639 1.0593
1.0593 0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.54059188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81502976
PAW double counting = 5891.90283322 -5830.45506060
entropy T*S EENTRO = 0.01539498
eigenvalues EBANDS = -567.17302747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34191995 eV
energy without entropy = -91.35731493 energy(sigma->0) = -91.34705161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7486187E-04 (-0.1455786E-05)
number of electron 50.0000127 magnetization
augmentation part 2.0628677 magnetization
Broyden mixing:
rms(total) = 0.58067E-03 rms(broyden)= 0.58046E-03
rms(prec ) = 0.72758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0673
7.7206 4.4702 2.7515 2.5171 1.6994 1.6994 1.0288 1.0288 1.1700 1.1700
0.9647 0.9647 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.55422823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81581816
PAW double counting = 5892.47498630 -5831.02762898
entropy T*S EENTRO = 0.01540044
eigenvalues EBANDS = -567.15984455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34199481 eV
energy without entropy = -91.35739525 energy(sigma->0) = -91.34712829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2897528E-04 (-0.5403423E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0627609 magnetization
Broyden mixing:
rms(total) = 0.42714E-03 rms(broyden)= 0.42701E-03
rms(prec ) = 0.54020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.7306 4.6205 2.6254 2.6254 1.9188 1.4598 1.0521 1.0521 1.1567 1.1567
0.9488 0.9717 0.9717 0.9381 0.9381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.56691068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81663313
PAW double counting = 5893.04285281 -5831.59572444
entropy T*S EENTRO = 0.01539757
eigenvalues EBANDS = -567.14777422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34202379 eV
energy without entropy = -91.35742136 energy(sigma->0) = -91.34715631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9770156E-05 (-0.2219963E-06)
number of electron 50.0000127 magnetization
augmentation part 2.0627609 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.45835084
-Hartree energ DENC = -3036.56153812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81649712
PAW double counting = 5892.85546217 -5831.40824868
entropy T*S EENTRO = 0.01539209
eigenvalues EBANDS = -567.15310017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34203356 eV
energy without entropy = -91.35742565 energy(sigma->0) = -91.34716425
--------------------------------------------------------------------------------------------------------
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 -79.7149 2 -79.7183 3 -79.7302 4 -79.7465 5 -93.1545
6 -93.1560 7 -93.1687 8 -93.1581 9 -39.6875 10 -39.6542
11 -39.6778 12 -39.6513 13 -39.7155 14 -39.7293 15 -40.4778
16 -39.6999 17 -39.6572 18 -40.4809
E-fermi : -5.7181 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3270 2.00000
2 -23.8200 2.00000
3 -23.7747 2.00000
4 -23.2538 2.00000
5 -14.3052 2.00000
6 -13.1640 2.00000
7 -12.9942 2.00000
8 -11.0939 2.00000
9 -10.2730 2.00000
10 -9.6143 2.00000
11 -9.3944 2.00000
12 -9.1897 2.00000
13 -9.1767 2.00000
14 -9.0755 2.00000
15 -8.7676 2.00000
16 -8.5804 2.00000
17 -8.1512 2.00000
18 -7.6757 2.00000
19 -7.5770 2.00000
20 -7.2293 2.00000
21 -7.0078 2.00000
22 -6.8863 2.00000
23 -6.1774 2.00547
24 -6.1721 2.00607
25 -5.8803 1.98585
26 0.1752 0.00000
27 0.4028 0.00000
28 0.5105 0.00000
29 0.5622 0.00000
30 0.7276 0.00000
31 1.2960 0.00000
32 1.3887 0.00000
33 1.4958 0.00000
34 1.6378 0.00000
35 1.6614 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3275 2.00000
2 -23.8205 2.00000
3 -23.7751 2.00000
4 -23.2543 2.00000
5 -14.3055 2.00000
6 -13.1644 2.00000
7 -12.9945 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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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
13.686 -16.770 -0.032 -0.020 -0.000 0.040 0.025 0.000
-16.770 20.578 0.040 0.026 0.000 -0.051 -0.032 -0.000
-0.032 0.040 -10.246 0.011 -0.038 12.656 -0.015 0.050
-0.020 0.026 0.011 -10.252 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.038 0.061 -10.360 0.050 -0.082 12.808
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0.025 -0.032 -0.015 12.665 -0.082 0.020 -15.564 0.110
0.000 -0.000 0.050 -0.082 12.808 -0.068 0.110 -15.757
total augmentation occupancy for first ion, spin component: 1
3.020 0.579 0.110 0.068 0.000 0.044 0.028 0.000
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0.000 0.000 0.075 -0.119 2.489 0.052 -0.084 0.427
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0.000 0.000 0.052 -0.083 0.427 0.015 -0.023 0.082
------------------------ 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 228.37940 1161.19673 -320.11983 -20.93760 -45.89050 -728.81300
Hartree 902.18305 1626.11249 508.24682 -24.48836 -34.59095 -474.40853
E(xc) -204.48510 -204.02720 -204.86740 0.11077 -0.00747 -0.61573
Local -1706.52590 -3346.20060 -779.00586 49.55293 80.47332 1179.95975
n-local 14.48940 14.28781 15.21755 -0.84778 0.05895 0.98766
augment 7.57277 7.02258 7.97365 -0.01232 0.01493 0.75495
Kinetic 747.60690 731.57722 761.91860 -3.42617 0.15410 22.18905
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2464159 -2.4979118 -3.1034197 -0.0485292 0.2123804 0.0541511
in kB -5.2013339 -4.0020976 -4.9722286 -0.0777524 0.3402711 0.0867596
external PRESSURE = -4.7252201 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
-----------------------------------------------------------------------------------------------
-.291E+02 0.176E+03 0.633E+02 0.290E+02 -.189E+03 -.715E+02 0.697E-01 0.129E+02 0.825E+01 -.730E-05 -.949E-03 -.537E-03
-.157E+03 -.515E+02 0.142E+03 0.167E+03 0.547E+02 -.157E+03 -.104E+02 -.328E+01 0.153E+02 -.143E-05 0.126E-03 -.467E-03
0.931E+02 0.648E+02 -.195E+03 -.934E+02 -.721E+02 0.217E+03 0.286E+00 0.732E+01 -.216E+02 0.124E-03 -.161E-04 0.668E-03
0.887E+02 -.146E+03 0.235E+02 -.100E+03 0.152E+03 -.325E+02 0.118E+02 -.584E+01 0.900E+01 -.126E-03 0.259E-03 0.409E-04
0.113E+03 0.141E+03 -.666E+01 -.115E+03 -.144E+03 0.641E+01 0.260E+01 0.236E+01 0.211E+00 0.826E-03 0.833E-04 -.188E-03
-.163E+03 0.880E+02 0.355E+02 0.166E+03 -.898E+02 -.356E+02 -.320E+01 0.174E+01 0.425E-01 -.957E-03 -.462E-04 0.440E-04
0.101E+03 -.982E+02 -.131E+03 -.102E+03 0.100E+03 0.134E+03 0.162E+01 -.171E+01 -.239E+01 0.299E-03 0.288E-04 -.180E-03
-.643E+02 -.158E+03 0.648E+02 0.655E+02 0.161E+03 -.656E+02 -.126E+01 -.331E+01 0.978E+00 -.261E-03 -.331E-03 0.139E-03
0.942E+01 0.424E+02 -.279E+02 -.941E+01 -.451E+02 0.297E+02 -.179E-01 0.267E+01 -.178E+01 0.249E-04 -.118E-03 0.323E-04
0.442E+02 0.149E+02 0.291E+02 -.465E+02 -.149E+02 -.312E+02 0.236E+01 -.773E-02 0.209E+01 0.203E-05 -.289E-04 -.319E-04
-.283E+02 0.269E+02 0.396E+02 0.294E+02 -.284E+02 -.422E+02 -.110E+01 0.151E+01 0.263E+01 -.243E-04 -.777E-04 -.106E-03
-.436E+02 0.121E+02 -.294E+02 0.456E+02 -.123E+02 0.318E+02 -.203E+01 0.213E+00 -.239E+01 0.318E-05 0.101E-04 0.887E-04
0.498E+02 -.191E+02 -.956E+01 -.529E+02 0.199E+02 0.931E+01 0.309E+01 -.813E+00 0.247E+00 -.351E-04 0.302E-04 0.797E-04
-.816E+01 -.244E+02 -.483E+02 0.954E+01 0.257E+02 0.510E+02 -.136E+01 -.121E+01 -.264E+01 0.347E-04 0.730E-04 0.692E-04
-.226E+01 -.175E+02 0.231E+01 0.532E+01 0.217E+02 -.121E+01 -.294E+01 -.405E+01 -.106E+01 0.952E-04 0.177E-04 0.447E-04
0.562E+01 -.302E+02 0.446E+02 -.657E+01 0.317E+02 -.474E+02 0.957E+00 -.147E+01 0.273E+01 0.137E-04 0.572E-04 -.604E-04
-.353E+02 -.367E+02 -.169E+02 0.373E+02 0.386E+02 0.186E+02 -.199E+01 -.182E+01 -.165E+01 -.653E-04 0.363E-04 0.239E-04
0.248E+02 0.567E+01 0.120E+02 -.278E+02 -.989E+01 -.131E+02 0.296E+01 0.407E+01 0.106E+01 0.927E-04 0.596E-05 0.421E-04
-----------------------------------------------------------------------------------------------
-.139E+01 -.927E+01 -.904E+01 0.107E-13 -.249E-13 0.675E-13 0.142E+01 0.929E+01 0.905E+01 0.382E-04 -.840E-03 -.298E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71053 2.28027 4.93008 -0.026562 0.018071 0.033751
5.89020 4.58281 4.11459 -0.025252 -0.058242 0.028132
3.14072 3.47950 6.80449 0.033149 -0.004105 -0.054754
3.76981 5.69206 5.38767 0.024401 -0.012740 0.022130
3.29980 2.20899 5.76809 0.034808 -0.098343 -0.042362
6.12158 3.00043 4.50100 -0.029660 -0.004874 -0.011464
3.00565 5.11785 6.72653 0.057380 0.095939 -0.089078
5.12250 5.98354 4.49680 -0.032273 0.005740 0.127734
3.30680 0.97126 6.58876 -0.012253 0.005039 0.005187
2.18242 2.21825 4.78015 0.020353 0.003369 0.030145
6.63146 2.30813 3.29288 0.014080 -0.001428 -0.025981
7.08249 2.90444 5.63776 -0.022709 0.029072 -0.011065
1.57436 5.49380 6.61287 -0.044079 0.008742 -0.004465
3.63462 5.67939 7.94777 0.020861 0.009498 0.057189
3.15390 8.95264 4.67518 0.109060 0.178264 0.040698
4.68936 6.64962 3.24765 0.006069 -0.015205 -0.085210
6.05890 6.83968 5.27701 -0.004041 -0.003708 0.024040
2.72578 8.36252 4.52129 -0.123333 -0.155090 -0.044628
-----------------------------------------------------------------------------------
total drift: 0.024830 0.017227 0.006725
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3420335558 eV
energy without entropy= -91.3574256492 energy(sigma->0) = -91.34716425
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.980 0.004 4.217
2 1.236 2.974 0.005 4.214
3 1.239 2.966 0.006 4.211
4 1.234 2.977 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.671 0.954 0.307 1.932
7 0.674 0.958 0.305 1.936
8 0.672 0.955 0.306 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 154.840
User time (sec): 154.096
System time (sec): 0.744
Elapsed time (sec): 154.997
Maximum memory used (kb): 885060.
Average memory used (kb): N/A
Minor page faults: 167068
Major page faults: 0
Voluntary context switches: 1918