./iterations/neb0_image08_iter36_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:08:44
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 0.218 0.488- 6 1.63 5 1.64
2 0.553 0.457 0.400- 8 1.63 6 1.64
3 0.332 0.357 0.671- 5 1.63 7 1.65
4 0.365 0.588 0.542- 7 1.64 8 1.66
5 0.334 0.222 0.579- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.601 0.306 0.443- 11 1.48 12 1.48 1 1.63 2 1.64
7 0.297 0.518 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.504 0.604 0.452- 16 1.50 17 1.50 2 1.63 4 1.66
9 0.335 0.107 0.671- 5 1.48
10 0.217 0.222 0.488- 5 1.48
11 0.662 0.238 0.327- 6 1.48
12 0.698 0.319 0.554- 6 1.48
13 0.149 0.533 0.674- 7 1.49
14 0.347 0.570 0.802- 7 1.49
15 0.332 0.837 0.414-
16 0.488 0.679 0.324- 8 1.50
17 0.606 0.673 0.539- 8 1.50
18 0.319 0.824 0.490-
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)
0.470694080 0.218432270 0.488360590
0.552637950 0.457197620 0.400425010
0.331818630 0.356659880 0.671450940
0.365327400 0.587953480 0.541809720
0.334182160 0.222484540 0.579131590
0.601033790 0.305951040 0.443040450
0.296968170 0.517586870 0.672609410
0.503692500 0.604260260 0.452235480
0.335388690 0.107006860 0.671071160
0.217099600 0.221662860 0.488013380
0.661767600 0.238183020 0.326933870
0.697982280 0.318935980 0.554431800
0.149096870 0.533083590 0.673642400
0.347209010 0.570131300 0.802210330
0.332422080 0.836667430 0.413618680
0.487844480 0.679165230 0.323514360
0.605521680 0.673324030 0.538862070
0.319399150 0.823831700 0.489696750
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)
0.47069408 0.21843227 0.48836059
0.55263795 0.45719762 0.40042501
0.33181863 0.35665988 0.67145094
0.36532740 0.58795348 0.54180972
0.33418216 0.22248454 0.57913159
0.60103379 0.30595104 0.44304045
0.29696817 0.51758687 0.67260941
0.50369250 0.60426026 0.45223548
0.33538869 0.10700686 0.67107116
0.21709960 0.22166286 0.48801338
0.66176760 0.23818302 0.32693387
0.69798228 0.31893598 0.55443180
0.14909687 0.53308359 0.67364240
0.34720901 0.57013130 0.80221033
0.33242208 0.83666743 0.41361868
0.48784448 0.67916523 0.32351436
0.60552168 0.67332403 0.53886207
0.31939915 0.82383170 0.48969675
position of ions in cartesian coordinates (Angst):
4.70694080 2.18432270 4.88360590
5.52637950 4.57197620 4.00425010
3.31818630 3.56659880 6.71450940
3.65327400 5.87953480 5.41809720
3.34182160 2.22484540 5.79131590
6.01033790 3.05951040 4.43040450
2.96968170 5.17586870 6.72609410
5.03692500 6.04260260 4.52235480
3.35388690 1.07006860 6.71071160
2.17099600 2.21662860 4.88013380
6.61767600 2.38183020 3.26933870
6.97982280 3.18935980 5.54431800
1.49096870 5.33083590 6.73642400
3.47209010 5.70131300 8.02210330
3.32422080 8.36667430 4.13618680
4.87844480 6.79165230 3.23514360
6.05521680 6.73324030 5.38862070
3.19399150 8.23831700 4.89696750
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3767105E+03 (-0.1428431E+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 = 1111.74345567
-Hartree energ DENC = -2901.55560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26188125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00911140
eigenvalues EBANDS = -266.47312860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.71053278 eV
energy without entropy = 376.70142139 energy(sigma->0) = 376.70749565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3729389E+03 (-0.3590887E+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 = 1111.74345567
-Hartree energ DENC = -2901.55560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26188125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00536903
eigenvalues EBANDS = -639.40832412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77159490 eV
energy without entropy = 3.76622587 energy(sigma->0) = 3.76980522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1003099E+03 (-0.9998408E+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 = 1111.74345567
-Hartree energ DENC = -2901.55560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26188125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01460899
eigenvalues EBANDS = -739.72746395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53830497 eV
energy without entropy = -96.55291396 energy(sigma->0) = -96.54317463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4483371E+01 (-0.4472663E+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 = 1111.74345567
-Hartree energ DENC = -2901.55560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26188125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01781484
eigenvalues EBANDS = -744.21404071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02167588 eV
energy without entropy = -101.03949072 energy(sigma->0) = -101.02761416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8708428E-01 (-0.8704958E-01)
number of electron 50.0000102 magnetization
augmentation part 2.7012662 magnetization
Broyden mixing:
rms(total) = 0.22793E+01 rms(broyden)= 0.22785E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -2901.55560492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26188125
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01748771
eigenvalues EBANDS = -744.30079786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10876016 eV
energy without entropy = -101.12624787 energy(sigma->0) = -101.11458939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8646105E+01 (-0.3071021E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1348672 magnetization
Broyden mixing:
rms(total) = 0.11915E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
1.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3003.54283940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.05791255
PAW double counting = 3176.39828641 -3114.79792187
entropy T*S EENTRO = 0.01882216
eigenvalues EBANDS = -638.97552152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.46265480 eV
energy without entropy = -92.48147697 energy(sigma->0) = -92.46892886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8625673E+00 (-0.1679506E+00)
number of electron 50.0000083 magnetization
augmentation part 2.0466528 magnetization
Broyden mixing:
rms(total) = 0.48004E+00 rms(broyden)= 0.47996E+00
rms(prec ) = 0.58382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.1176 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3030.53359557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24287228
PAW double counting = 4925.66420413 -4864.20048522
entropy T*S EENTRO = 0.01668582
eigenvalues EBANDS = -613.16837583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60008753 eV
energy without entropy = -91.61677335 energy(sigma->0) = -91.60564947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3755667E+00 (-0.5425880E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0665366 magnetization
Broyden mixing:
rms(total) = 0.16297E+00 rms(broyden)= 0.16295E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1953 1.1110 1.1110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3046.24421124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52859815
PAW double counting = 5705.91483669 -5644.46181384
entropy T*S EENTRO = 0.01522009
eigenvalues EBANDS = -598.35575757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22452085 eV
energy without entropy = -91.23974094 energy(sigma->0) = -91.22959421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8328878E-01 (-0.1306100E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0690397 magnetization
Broyden mixing:
rms(total) = 0.42224E-01 rms(broyden)= 0.42202E-01
rms(prec ) = 0.86320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5691
2.4279 1.1002 1.1002 1.6483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3062.08933195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52253538
PAW double counting = 6018.59574515 -5957.19644033
entropy T*S EENTRO = 0.01516573
eigenvalues EBANDS = -583.36751292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14123207 eV
energy without entropy = -91.15639779 energy(sigma->0) = -91.14628731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.9319642E-02 (-0.4439915E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0585679 magnetization
Broyden mixing:
rms(total) = 0.30237E-01 rms(broyden)= 0.30225E-01
rms(prec ) = 0.53937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
2.4667 2.4667 0.9497 1.1617 1.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3071.91340851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90641869
PAW double counting = 6038.89810879 -5977.51443585
entropy T*S EENTRO = 0.01551048
eigenvalues EBANDS = -573.90271289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13191243 eV
energy without entropy = -91.14742291 energy(sigma->0) = -91.13708259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4385464E-02 (-0.1192618E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0653649 magnetization
Broyden mixing:
rms(total) = 0.13769E-01 rms(broyden)= 0.13762E-01
rms(prec ) = 0.30040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
2.7071 2.2289 1.4895 0.9470 1.1646 1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3073.40966337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82440682
PAW double counting = 5957.22709202 -5895.79677308
entropy T*S EENTRO = 0.01545233
eigenvalues EBANDS = -572.37541948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13629789 eV
energy without entropy = -91.15175022 energy(sigma->0) = -91.14144867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2746803E-02 (-0.2382657E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0656337 magnetization
Broyden mixing:
rms(total) = 0.10889E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.20218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7678
3.5477 2.5519 1.9595 0.9623 1.0424 1.1552 1.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3076.17979094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91464652
PAW double counting = 5971.36484531 -5909.93197222
entropy T*S EENTRO = 0.01541889
eigenvalues EBANDS = -569.70079913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13904469 eV
energy without entropy = -91.15446358 energy(sigma->0) = -91.14418432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.4143691E-02 (-0.1892232E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0631680 magnetization
Broyden mixing:
rms(total) = 0.47843E-02 rms(broyden)= 0.47804E-02
rms(prec ) = 0.93551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7601
3.9510 2.4925 2.1464 0.9402 1.1326 1.1326 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.17631941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94210185
PAW double counting = 5972.52214800 -5911.08907644
entropy T*S EENTRO = 0.01544052
eigenvalues EBANDS = -567.73608977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14318838 eV
energy without entropy = -91.15862890 energy(sigma->0) = -91.14833522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2599432E-02 (-0.3880257E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0635853 magnetization
Broyden mixing:
rms(total) = 0.26741E-02 rms(broyden)= 0.26732E-02
rms(prec ) = 0.56772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
5.5964 2.6915 2.4531 1.4037 0.9240 1.1446 1.1446 1.1288 1.1288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.60167958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94375589
PAW double counting = 5975.22696452 -5913.79314023
entropy T*S EENTRO = 0.01544454
eigenvalues EBANDS = -567.31573982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14578781 eV
energy without entropy = -91.16123236 energy(sigma->0) = -91.15093600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2511344E-02 (-0.3217507E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0628444 magnetization
Broyden mixing:
rms(total) = 0.30268E-02 rms(broyden)= 0.30258E-02
rms(prec ) = 0.43182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9089
5.9253 2.6866 2.4171 1.7633 0.9552 0.9552 1.0927 1.0927 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.98774392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94988901
PAW double counting = 5979.53669165 -5918.10630519
entropy T*S EENTRO = 0.01544604
eigenvalues EBANDS = -566.93488363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14829916 eV
energy without entropy = -91.16374520 energy(sigma->0) = -91.15344784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8997514E-03 (-0.1147911E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0634598 magnetization
Broyden mixing:
rms(total) = 0.82133E-03 rms(broyden)= 0.82009E-03
rms(prec ) = 0.18675E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0449
6.9492 3.2491 2.5306 2.0317 1.3292 0.9470 0.9470 1.1501 1.1501 1.1051
1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.87613512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93910628
PAW double counting = 5974.47174472 -5913.03920818
entropy T*S EENTRO = 0.01543543
eigenvalues EBANDS = -567.03874891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14919891 eV
energy without entropy = -91.16463434 energy(sigma->0) = -91.15434405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.7293263E-03 (-0.8838376E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0636878 magnetization
Broyden mixing:
rms(total) = 0.13156E-02 rms(broyden)= 0.13153E-02
rms(prec ) = 0.17157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0123
7.1226 3.4075 2.3940 2.3940 1.6058 1.0845 1.0845 1.1169 1.1169 0.9712
0.9712 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.80487420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93443681
PAW double counting = 5973.78829724 -5912.35524055
entropy T*S EENTRO = 0.01542558
eigenvalues EBANDS = -567.10657999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14992824 eV
energy without entropy = -91.16535382 energy(sigma->0) = -91.15507010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1756984E-03 (-0.1784728E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0636737 magnetization
Broyden mixing:
rms(total) = 0.87344E-03 rms(broyden)= 0.87330E-03
rms(prec ) = 0.11152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0744
7.4390 3.9722 2.5575 2.5575 1.5215 1.1090 1.1090 1.3619 1.1957 1.1957
1.0885 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.77637299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93330436
PAW double counting = 5973.27860928 -5911.84526099
entropy T*S EENTRO = 0.01542984
eigenvalues EBANDS = -567.13442030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15010393 eV
energy without entropy = -91.16553377 energy(sigma->0) = -91.15524721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.9490460E-04 (-0.2824920E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0634314 magnetization
Broyden mixing:
rms(total) = 0.66285E-03 rms(broyden)= 0.66229E-03
rms(prec ) = 0.84665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0281
7.5757 4.3563 2.6646 2.3643 1.7771 1.1335 1.1335 1.1823 1.1823 1.1420
1.1420 0.9616 0.8890 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.80439747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93539000
PAW double counting = 5974.51208386 -5913.07912986
entropy T*S EENTRO = 0.01543592
eigenvalues EBANDS = -567.10818815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15019884 eV
energy without entropy = -91.16563476 energy(sigma->0) = -91.15534415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8260357E-05 (-0.3722254E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0634314 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.74345567
-Hartree energ DENC = -3078.81155237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93587437
PAW double counting = 5974.80274701 -5913.36989206
entropy T*S EENTRO = 0.01543352
eigenvalues EBANDS = -567.10142444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15020710 eV
energy without entropy = -91.16564062 energy(sigma->0) = -91.15535161
--------------------------------------------------------------------------------------------------------
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 -79.6612 2 -79.6993 3 -79.6907 4 -79.8483 5 -93.0456
6 -93.0832 7 -93.1702 8 -93.2336 9 -39.6604 10 -39.6660
11 -39.7363 12 -39.6637 13 -39.6807 14 -39.6665 15 -40.2232
16 -39.6403 17 -39.6521 18 -40.2491
E-fermi : -5.7445 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3925 2.00000
2 -23.8616 2.00000
3 -23.8093 2.00000
4 -23.2577 2.00000
5 -14.3024 2.00000
6 -13.0608 2.00000
7 -13.0418 2.00000
8 -11.0484 2.00000
9 -10.3691 2.00000
10 -9.7634 2.00000
11 -9.5445 2.00000
12 -9.2521 2.00000
13 -9.2108 2.00000
14 -8.9235 2.00000
15 -8.6831 2.00000
16 -8.4676 2.00000
17 -8.1079 2.00000
18 -7.6968 2.00000
19 -7.5909 2.00000
20 -7.1554 2.00000
21 -6.8989 2.00000
22 -6.7867 2.00000
23 -6.2113 2.00471
24 -6.1922 2.00687
25 -5.9068 1.98580
26 0.1952 0.00000
27 0.3654 0.00000
28 0.4702 0.00000
29 0.6316 0.00000
30 0.7342 0.00000
31 1.3156 0.00000
32 1.3756 0.00000
33 1.4747 0.00000
34 1.5382 0.00000
35 1.7558 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3929 2.00000
2 -23.8620 2.00000
3 -23.8099 2.00000
4 -23.2583 2.00000
5 -14.3026 2.00000
6 -13.0613 2.00000
7 -13.0420 2.00000
8 -11.0490 2.00000
9 -10.3677 2.00000
10 -9.7652 2.00000
11 -9.5445 2.00000
12 -9.2534 2.00000
13 -9.2114 2.00000
14 -8.9236 2.00000
15 -8.6833 2.00000
16 -8.4683 2.00000
17 -8.1084 2.00000
18 -7.6977 2.00000
19 -7.5918 2.00000
20 -7.1567 2.00000
21 -6.9001 2.00000
22 -6.7880 2.00000
23 -6.2091 2.00492
24 -6.1905 2.00710
25 -5.9141 2.00253
26 0.3079 0.00000
27 0.3661 0.00000
28 0.5556 0.00000
29 0.6586 0.00000
30 0.7096 0.00000
31 0.9524 0.00000
32 1.3751 0.00000
33 1.4510 0.00000
34 1.7014 0.00000
35 1.7462 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3929 2.00000
2 -23.8622 2.00000
3 -23.8098 2.00000
4 -23.2582 2.00000
5 -14.3019 2.00000
6 -13.0631 2.00000
7 -13.0423 2.00000
8 -11.0472 2.00000
9 -10.3485 2.00000
10 -9.7562 2.00000
11 -9.5895 2.00000
12 -9.2847 2.00000
13 -9.2201 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
13.675 -16.755 -0.044 -0.022 0.002 0.055 0.027 -0.002
-16.755 20.559 0.055 0.028 -0.002 -0.070 -0.035 0.003
-0.044 0.055 -10.242 0.012 -0.038 12.650 -0.016 0.051
-0.022 0.028 0.012 -10.247 0.063 -0.016 12.656 -0.084
0.002 -0.002 -0.038 0.063 -10.338 0.051 -0.084 12.779
0.055 -0.070 12.650 -0.016 0.051 -15.543 0.022 -0.068
0.027 -0.035 -0.016 12.656 -0.084 0.022 -15.552 0.113
-0.002 0.003 0.051 -0.084 12.779 -0.068 0.113 -15.716
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.155 0.074 -0.007 0.063 0.030 -0.003
0.579 0.142 0.141 0.070 -0.006 0.029 0.014 -0.001
0.155 0.141 2.277 -0.027 0.076 0.282 -0.017 0.052
0.074 0.070 -0.027 2.303 -0.127 -0.017 0.292 -0.086
-0.007 -0.006 0.076 -0.127 2.466 0.052 -0.086 0.413
0.063 0.029 0.282 -0.017 0.052 0.039 -0.005 0.015
0.030 0.014 -0.017 0.292 -0.086 -0.005 0.043 -0.024
-0.003 -0.001 0.052 -0.086 0.413 0.015 -0.024 0.077
------------------------ 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 64.05396 1265.59644 -217.90906 -79.87042 -44.65615 -733.97715
Hartree 779.38826 1714.47406 584.93836 -60.47500 -37.08589 -476.47109
E(xc) -204.74354 -204.14443 -204.81042 -0.10042 -0.06697 -0.58899
Local -1424.07542 -3541.31768 -951.50592 138.98384 80.45355 1187.42536
n-local 15.15428 14.63597 15.82228 0.56696 0.76396 -0.53244
augment 7.63854 7.05533 7.80514 -0.01056 -0.06877 0.80320
Kinetic 752.61375 735.84444 754.32395 0.18580 0.73381 23.91422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4371118 -0.3228086 -3.8026277 -0.7197934 0.0735500 0.5730991
in kB -3.9046853 -0.5171966 -6.0924839 -1.1532367 0.1178401 0.9182063
external PRESSURE = -3.5047886 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.197E+03 0.651E+02 0.357E+02 -.214E+03 -.740E+02 -.723E+00 0.176E+02 0.894E+01 -.144E-03 -.147E-02 -.423E-03
-.114E+03 -.404E+02 0.172E+03 0.114E+03 0.407E+02 -.191E+03 0.257E+00 -.515E+00 0.193E+02 -.240E-03 -.173E-03 0.506E-03
0.662E+02 0.584E+02 -.192E+03 -.599E+02 -.627E+02 0.211E+03 -.626E+01 0.461E+01 -.183E+02 0.656E-03 -.306E-03 0.884E-03
0.981E+02 -.157E+03 0.160E+02 -.111E+03 0.167E+03 -.250E+02 0.126E+02 -.101E+02 0.879E+01 -.353E-03 0.518E-03 0.186E-03
0.119E+03 0.145E+03 -.180E+02 -.121E+03 -.147E+03 0.184E+02 0.246E+01 0.147E+01 -.541E+00 0.119E-02 0.498E-03 -.277E-04
-.175E+03 0.748E+02 0.410E+02 0.178E+03 -.758E+02 -.406E+02 -.312E+01 0.112E+01 -.464E+00 -.839E-03 -.204E-02 0.751E-03
0.110E+03 -.881E+02 -.135E+03 -.112E+03 0.887E+02 0.138E+03 0.193E+01 -.965E+00 -.288E+01 0.481E-03 -.561E-03 -.167E-03
-.796E+02 -.156E+03 0.540E+02 0.828E+02 0.158E+03 -.554E+02 -.310E+01 -.188E+01 0.136E+01 -.837E-03 0.135E-02 0.874E-03
0.958E+01 0.415E+02 -.314E+02 -.956E+01 -.442E+02 0.335E+02 -.367E-01 0.253E+01 -.204E+01 0.727E-05 -.116E-03 0.109E-04
0.466E+02 0.161E+02 0.260E+02 -.492E+02 -.161E+02 -.280E+02 0.251E+01 0.226E-01 0.196E+01 0.148E-04 -.486E-04 -.161E-05
-.318E+02 0.253E+02 0.386E+02 0.331E+02 -.268E+02 -.413E+02 -.135E+01 0.152E+01 0.257E+01 0.534E-04 -.221E-03 -.153E-03
-.465E+02 0.599E+01 -.287E+02 0.487E+02 -.576E+01 0.312E+02 -.209E+01 -.286E+00 -.238E+01 0.444E-04 -.389E-04 0.178E-03
0.513E+02 -.129E+02 -.128E+02 -.544E+02 0.133E+02 0.126E+02 0.317E+01 -.303E+00 -.973E-01 -.878E-04 0.291E-05 0.131E-03
-.414E+01 -.228E+02 -.494E+02 0.540E+01 0.240E+02 0.521E+02 -.102E+01 -.109E+01 -.282E+01 0.255E-04 0.724E-04 0.644E-04
0.778E+01 -.175E+02 0.305E+02 -.724E+01 0.182E+02 -.341E+02 -.743E+00 -.755E+00 0.452E+01 0.148E-03 0.820E-04 -.270E-04
-.306E+01 -.314E+02 0.436E+02 0.252E+01 0.330E+02 -.460E+02 0.246E+00 -.152E+01 0.274E+01 -.466E-05 0.242E-03 -.871E-04
-.394E+02 -.322E+02 -.195E+02 0.413E+02 0.334E+02 0.212E+02 -.207E+01 -.144E+01 -.175E+01 -.549E-04 0.122E-03 0.120E-03
0.159E+02 -.163E+02 -.136E+02 -.166E+02 0.158E+02 0.171E+02 0.809E+00 0.788E+00 -.452E+01 0.118E-03 0.348E-04 0.158E-03
-----------------------------------------------------------------------------------------------
-.345E+01 -.108E+02 -.144E+02 -.107E-13 0.195E-13 0.142E-13 0.345E+01 0.108E+02 0.144E+02 0.178E-03 -.206E-02 0.298E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70694 2.18432 4.88361 -0.021260 -0.234308 0.012776
5.52638 4.57198 4.00425 0.250628 -0.216015 0.001734
3.31819 3.56660 6.71451 -0.043727 0.365845 0.276827
3.65327 5.87953 5.41810 0.148903 0.214365 -0.242395
3.34182 2.22485 5.79132 0.046280 -0.256304 -0.112683
6.01034 3.05951 4.43040 -0.019119 0.153686 -0.001569
2.96968 5.17587 6.72609 -0.184641 -0.373880 0.389672
5.03692 6.04260 4.52235 0.104752 0.280361 -0.103322
3.35389 1.07007 6.71071 -0.020394 -0.180622 0.052405
2.17100 2.21663 4.88013 -0.090254 -0.033982 -0.073477
6.61768 2.38183 3.26934 0.040394 -0.009208 -0.167969
6.97982 3.18936 5.54432 0.081404 -0.052786 0.158215
1.49097 5.33084 6.73642 -0.016381 0.120887 -0.306470
3.47209 5.70131 8.02210 0.235937 0.131906 -0.098929
3.32422 8.36667 4.13619 -0.206763 0.004385 0.946259
4.87844 6.79165 3.23514 -0.292303 0.003312 0.341319
6.05522 6.73324 5.38862 -0.113932 -0.214424 -0.091715
3.19399 8.23832 4.89697 0.100477 0.296781 -0.980676
-----------------------------------------------------------------------------------
total drift: 0.003778 0.009399 -0.013344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1502070996 eV
energy without entropy= -91.1656406215 energy(sigma->0) = -91.15535161
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.980 0.005 4.221
2 1.237 2.977 0.005 4.219
3 1.237 2.979 0.005 4.221
4 1.235 2.974 0.005 4.214
5 0.675 0.971 0.316 1.962
6 0.674 0.967 0.311 1.952
7 0.672 0.961 0.309 1.942
8 0.670 0.947 0.302 1.919
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 9.16 15.76 1.26 26.18
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 148.741
User time (sec): 147.873
System time (sec): 0.868
Elapsed time (sec): 148.892
Maximum memory used (kb): 885412.
Average memory used (kb): N/A
Minor page faults: 159919
Major page faults: 0
Voluntary context switches: 1973