./iterations/neb0_image07_iter216_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 06:34:35
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 0.474 0.230 0.495- 6 1.64 5 1.64
2 0.597 0.461 0.423- 8 1.64 6 1.64
3 0.309 0.349 0.677- 7 1.65 5 1.65
4 0.352 0.549 0.503- 8 1.65 7 1.65
5 0.334 0.217 0.581- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.301 0.452- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.291 0.511 0.651- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.496 0.591 0.434- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.344 0.099 0.669- 5 1.48
10 0.222 0.206 0.483- 5 1.49
11 0.661 0.234 0.327- 6 1.49
12 0.715 0.288 0.563- 6 1.49
13 0.148 0.549 0.651- 7 1.49
14 0.367 0.580 0.759- 7 1.49
15 0.343 0.916 0.501- 18 0.75
16 0.468 0.638 0.297- 8 1.48
17 0.559 0.693 0.522- 8 1.49
18 0.316 0.859 0.542- 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)
0.473953460 0.230109780 0.495482000
0.596931150 0.461489800 0.423413930
0.308551680 0.349164600 0.676756150
0.351627400 0.549242600 0.502829840
0.334082720 0.217414880 0.580552640
0.615620630 0.300593480 0.452097910
0.291104810 0.510771290 0.651402710
0.495813390 0.590582200 0.434447300
0.343834590 0.099222910 0.669376360
0.221873270 0.205869440 0.483310670
0.661006160 0.233671570 0.327406180
0.714800890 0.287975370 0.562518750
0.147579830 0.549385460 0.650839160
0.367430380 0.580460820 0.758711700
0.342788950 0.915805700 0.500854460
0.468324380 0.638177810 0.296982120
0.559139830 0.693206610 0.522360780
0.315622420 0.859373500 0.541715150
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)
0.47395346 0.23010978 0.49548200
0.59693115 0.46148980 0.42341393
0.30855168 0.34916460 0.67675615
0.35162740 0.54924260 0.50282984
0.33408272 0.21741488 0.58055264
0.61562063 0.30059348 0.45209791
0.29110481 0.51077129 0.65140271
0.49581339 0.59058220 0.43444730
0.34383459 0.09922291 0.66937636
0.22187327 0.20586944 0.48331067
0.66100616 0.23367157 0.32740618
0.71480089 0.28797537 0.56251875
0.14757983 0.54938546 0.65083916
0.36743038 0.58046082 0.75871170
0.34278895 0.91580570 0.50085446
0.46832438 0.63817781 0.29698212
0.55913983 0.69320661 0.52236078
0.31562242 0.85937350 0.54171515
position of ions in cartesian coordinates (Angst):
4.73953460 2.30109780 4.95482000
5.96931150 4.61489800 4.23413930
3.08551680 3.49164600 6.76756150
3.51627400 5.49242600 5.02829840
3.34082720 2.17414880 5.80552640
6.15620630 3.00593480 4.52097910
2.91104810 5.10771290 6.51402710
4.95813390 5.90582200 4.34447300
3.43834590 0.99222910 6.69376360
2.21873270 2.05869440 4.83310670
6.61006160 2.33671570 3.27406180
7.14800890 2.87975370 5.62518750
1.47579830 5.49385460 6.50839160
3.67430380 5.80460820 7.58711700
3.42788950 9.15805700 5.00854460
4.68324380 6.38177810 2.96982120
5.59139830 6.93206610 5.22360780
3.15622420 8.59373500 5.41715150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3712196E+03 (-0.1432335E+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 = 1099.09397860
-Hartree energ DENC = -2890.56117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15314494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00226325
eigenvalues EBANDS = -270.18886309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.21963940 eV
energy without entropy = 371.22190265 energy(sigma->0) = 371.22039382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3675438E+03 (-0.3554660E+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 = 1099.09397860
-Hartree energ DENC = -2890.56117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15314494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01132970
eigenvalues EBANDS = -637.74630399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67579146 eV
energy without entropy = 3.66446176 energy(sigma->0) = 3.67201489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1002995E+03 (-0.9999665E+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 = 1099.09397860
-Hartree energ DENC = -2890.56117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15314494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01523406
eigenvalues EBANDS = -738.04968075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62368094 eV
energy without entropy = -96.63891500 energy(sigma->0) = -96.62875896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4483846E+01 (-0.4471952E+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 = 1099.09397860
-Hartree energ DENC = -2890.56117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15314494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01900939
eigenvalues EBANDS = -742.53730162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10752649 eV
energy without entropy = -101.12653588 energy(sigma->0) = -101.11386295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8969776E-01 (-0.8963738E-01)
number of electron 50.0000036 magnetization
augmentation part 2.6923285 magnetization
Broyden mixing:
rms(total) = 0.22647E+01 rms(broyden)= 0.22638E+01
rms(prec ) = 0.27667E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -2890.56117578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15314494
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01867823
eigenvalues EBANDS = -742.62666823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19722425 eV
energy without entropy = -101.21590248 energy(sigma->0) = -101.20345033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8611629E+01 (-0.3071629E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1238697 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11856E+01
rms(prec ) = 0.13181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -2991.96662342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96228419
PAW double counting = 3150.98100120 -3089.35874317
entropy T*S EENTRO = 0.01935592
eigenvalues EBANDS = -637.95199934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58559482 eV
energy without entropy = -92.60495074 energy(sigma->0) = -92.59204679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8509404E+00 (-0.1744697E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0381494 magnetization
Broyden mixing:
rms(total) = 0.47942E+00 rms(broyden)= 0.47936E+00
rms(prec ) = 0.58296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
1.1150 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3018.30924791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12598134
PAW double counting = 4857.24673378 -4795.74461587
entropy T*S EENTRO = 0.01754601
eigenvalues EBANDS = -612.80018161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73465447 eV
energy without entropy = -91.75220048 energy(sigma->0) = -91.74050314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3725894E+00 (-0.5381088E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0583012 magnetization
Broyden mixing:
rms(total) = 0.16194E+00 rms(broyden)= 0.16193E+00
rms(prec ) = 0.22090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1974 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3033.84546073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41622330
PAW double counting = 5624.54061667 -5563.04807523
entropy T*S EENTRO = 0.01550126
eigenvalues EBANDS = -598.17000013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36206507 eV
energy without entropy = -91.37756633 energy(sigma->0) = -91.36723216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8111378E-01 (-0.1306163E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0595349 magnetization
Broyden mixing:
rms(total) = 0.42050E-01 rms(broyden)= 0.42029E-01
rms(prec ) = 0.84677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5733
2.4310 1.0936 1.0936 1.6749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3049.60794096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41697620
PAW double counting = 5924.91454509 -5863.47740015
entropy T*S EENTRO = 0.01495423
eigenvalues EBANDS = -583.27121550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28095129 eV
energy without entropy = -91.29590552 energy(sigma->0) = -91.28593603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8613852E-02 (-0.3964424E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0499054 magnetization
Broyden mixing:
rms(total) = 0.28541E-01 rms(broyden)= 0.28531E-01
rms(prec ) = 0.52109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6506
2.4872 2.4872 0.9587 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3059.11149861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78553550
PAW double counting = 5937.22481690 -5875.79941223
entropy T*S EENTRO = 0.01539310
eigenvalues EBANDS = -574.11630189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27233744 eV
energy without entropy = -91.28773054 energy(sigma->0) = -91.27746847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4267235E-02 (-0.1109978E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0562204 magnetization
Broyden mixing:
rms(total) = 0.13987E-01 rms(broyden)= 0.13980E-01
rms(prec ) = 0.29606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
2.7347 1.9893 1.6490 0.9725 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3060.80559626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71431942
PAW double counting = 5859.39787069 -5797.92901863
entropy T*S EENTRO = 0.01566934
eigenvalues EBANDS = -572.39897901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27660467 eV
energy without entropy = -91.29227401 energy(sigma->0) = -91.28182778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2905048E-02 (-0.2395592E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0554933 magnetization
Broyden mixing:
rms(total) = 0.87877E-02 rms(broyden)= 0.87870E-02
rms(prec ) = 0.18534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7903
3.6350 2.5577 2.0461 1.1493 1.1493 0.9712 1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3063.59475910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81413008
PAW double counting = 5881.67982832 -5820.21111810
entropy T*S EENTRO = 0.01549220
eigenvalues EBANDS = -569.71221292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27950972 eV
energy without entropy = -91.29500191 energy(sigma->0) = -91.28467378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3888156E-02 (-0.1549033E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0550613 magnetization
Broyden mixing:
rms(total) = 0.57520E-02 rms(broyden)= 0.57501E-02
rms(prec ) = 0.10125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7292
3.7040 2.4018 2.1882 0.9339 1.1282 1.1282 1.1746 1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3065.31650095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82041327
PAW double counting = 5873.26749593 -5811.79272519
entropy T*S EENTRO = 0.01547771
eigenvalues EBANDS = -568.00668845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28339788 eV
energy without entropy = -91.29887559 energy(sigma->0) = -91.28855711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.2635002E-02 (-0.7366118E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0553049 magnetization
Broyden mixing:
rms(total) = 0.41543E-02 rms(broyden)= 0.41521E-02
rms(prec ) = 0.70326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8268
4.9525 2.5020 2.3811 0.9130 1.0287 1.1850 1.1850 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3065.70395187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82217432
PAW double counting = 5876.72991491 -5815.25657747
entropy T*S EENTRO = 0.01579326
eigenvalues EBANDS = -567.62251581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28603288 eV
energy without entropy = -91.30182614 energy(sigma->0) = -91.29129730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1874395E-02 (-0.3894396E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0541889 magnetization
Broyden mixing:
rms(total) = 0.34591E-02 rms(broyden)= 0.34578E-02
rms(prec ) = 0.51098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
5.7455 2.7278 2.1619 1.9278 1.1233 1.1233 0.9343 0.9343 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.14416690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83305559
PAW double counting = 5883.33201060 -5821.86244776
entropy T*S EENTRO = 0.01576183
eigenvalues EBANDS = -567.19125043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28790727 eV
energy without entropy = -91.30366910 energy(sigma->0) = -91.29316122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1135483E-02 (-0.1611256E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0541439 magnetization
Broyden mixing:
rms(total) = 0.17891E-02 rms(broyden)= 0.17881E-02
rms(prec ) = 0.28276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
6.7877 3.0833 2.4983 2.0210 1.1717 1.1717 0.9379 1.0404 1.0404 1.0342
1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.13033732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82554494
PAW double counting = 5880.50851242 -5819.03845284
entropy T*S EENTRO = 0.01569860
eigenvalues EBANDS = -567.19913834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28904275 eV
energy without entropy = -91.30474135 energy(sigma->0) = -91.29427562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8355567E-03 (-0.1444045E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0547918 magnetization
Broyden mixing:
rms(total) = 0.13754E-02 rms(broyden)= 0.13744E-02
rms(prec ) = 0.18816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.0913 3.4303 2.5389 2.1683 1.5891 1.0444 1.0444 1.1486 1.1486 0.9706
0.9706 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.04454350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81952361
PAW double counting = 5878.62221350 -5817.15033331
entropy T*S EENTRO = 0.01565994
eigenvalues EBANDS = -567.28152834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28987831 eV
energy without entropy = -91.30553825 energy(sigma->0) = -91.29509829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2783450E-03 (-0.3385294E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0546002 magnetization
Broyden mixing:
rms(total) = 0.53236E-03 rms(broyden)= 0.53201E-03
rms(prec ) = 0.71850E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0231
7.2140 3.8512 2.5727 2.5727 1.7549 1.0619 1.0619 1.1562 1.1562 1.0798
1.0798 0.9305 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.05081316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81982219
PAW double counting = 5878.17512118 -5816.70335837
entropy T*S EENTRO = 0.01570953
eigenvalues EBANDS = -567.27576781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29015666 eV
energy without entropy = -91.30586618 energy(sigma->0) = -91.29539317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1110815E-03 (-0.1924897E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0545481 magnetization
Broyden mixing:
rms(total) = 0.48476E-03 rms(broyden)= 0.48454E-03
rms(prec ) = 0.61980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0209
7.6273 4.3299 2.6588 2.4080 1.8505 1.0629 1.0629 1.1705 1.1705 1.1748
1.0556 0.9701 0.8756 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.03325019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81907512
PAW double counting = 5877.99589272 -5816.52388407
entropy T*S EENTRO = 0.01571781
eigenvalues EBANDS = -567.29294892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29026774 eV
energy without entropy = -91.30598555 energy(sigma->0) = -91.29550701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2526941E-04 (-0.2964755E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0545334 magnetization
Broyden mixing:
rms(total) = 0.28304E-03 rms(broyden)= 0.28300E-03
rms(prec ) = 0.37511E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0063
7.7365 4.5899 2.6976 2.4236 2.0268 1.1237 1.1237 1.1315 1.1315 1.1488
1.1488 1.0276 0.8832 0.9510 0.9510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.03452391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81949147
PAW double counting = 5878.52411102 -5817.05221087
entropy T*S EENTRO = 0.01570197
eigenvalues EBANDS = -567.29199247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29029301 eV
energy without entropy = -91.30599498 energy(sigma->0) = -91.29552700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1835635E-04 (-0.5410516E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0545546 magnetization
Broyden mixing:
rms(total) = 0.23739E-03 rms(broyden)= 0.23708E-03
rms(prec ) = 0.31005E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.8657 4.7667 2.8435 2.4838 1.8213 1.5112 1.5112 1.1298 1.1298 1.1643
1.1643 1.1549 1.0050 1.0050 0.9484 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.03236766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81951381
PAW double counting = 5878.60044024 -5817.12858336
entropy T*S EENTRO = 0.01568488
eigenvalues EBANDS = -567.29412907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29031136 eV
energy without entropy = -91.30599624 energy(sigma->0) = -91.29553966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.9451436E-05 (-0.1957720E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0545546 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.09397860
-Hartree energ DENC = -3066.03497847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81958691
PAW double counting = 5878.72339832 -5817.25172975
entropy T*S EENTRO = 0.01570117
eigenvalues EBANDS = -567.29142878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29032081 eV
energy without entropy = -91.30602199 energy(sigma->0) = -91.29555454
--------------------------------------------------------------------------------------------------------
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 -79.7425 2 -79.7075 3 -79.6897 4 -79.7527 5 -93.1335
6 -93.1662 7 -93.1651 8 -93.1528 9 -39.6731 10 -39.6480
11 -39.6901 12 -39.6460 13 -39.7493 14 -39.7346 15 -40.5823
16 -39.7509 17 -39.6616 18 -40.5743
E-fermi : -5.7203 XC(G=0): -2.5777 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3483 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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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
13.691 -16.776 -0.028 -0.021 -0.001 0.036 0.026 0.001
-16.776 20.586 0.036 0.026 0.001 -0.045 -0.033 -0.002
-0.028 0.036 -10.251 0.013 -0.040 12.664 -0.017 0.053
-0.021 0.026 0.013 -10.259 0.062 -0.017 12.674 -0.082
-0.001 0.001 -0.040 0.062 -10.364 0.053 -0.082 12.815
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0.026 -0.033 -0.017 12.674 -0.082 0.023 -15.577 0.111
0.001 -0.002 0.053 -0.082 12.815 -0.072 0.111 -15.767
total augmentation occupancy for first ion, spin component: 1
3.021 0.580 0.099 0.069 0.003 0.040 0.028 0.001
0.580 0.140 0.092 0.066 0.003 0.018 0.013 0.001
0.099 0.092 2.253 -0.031 0.079 0.270 -0.019 0.054
0.069 0.066 -0.031 2.290 -0.121 -0.018 0.284 -0.084
0.003 0.003 0.079 -0.121 2.489 0.054 -0.084 0.427
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0.001 0.001 0.054 -0.084 0.427 0.015 -0.024 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 326.84340 1144.85310 -372.60465 -71.52010 -136.12750 -691.07817
Hartree 981.35564 1618.87906 465.80175 -53.08430 -88.36769 -449.05490
E(xc) -204.46217 -204.04629 -204.84383 0.04104 -0.17529 -0.61786
Local -1883.26846 -3324.61673 -683.44738 125.77835 217.36801 1116.56883
n-local 14.89512 14.74266 15.71274 -0.88041 0.82294 0.98981
augment 7.40248 6.98203 7.89021 0.08064 0.11122 0.72962
Kinetic 746.69742 733.56880 760.87956 -0.35709 6.10128 22.27878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0035175 -2.1043066 -3.0785569 0.0581236 -0.2670281 -0.1839037
in kB -4.8121677 -3.3714724 -4.9323941 0.0931244 -0.4278264 -0.2946464
external PRESSURE = -4.3720114 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.175E+03 0.598E+02 0.357E+02 -.187E+03 -.682E+02 0.464E+00 0.116E+02 0.843E+01 0.785E-04 -.372E-03 -.253E-03
-.186E+03 -.666E+02 0.103E+03 0.202E+03 0.727E+02 -.110E+03 -.161E+02 -.611E+01 0.768E+01 0.341E-03 0.116E-03 -.280E-03
0.958E+02 0.569E+02 -.208E+03 -.969E+02 -.632E+02 0.231E+03 0.111E+01 0.625E+01 -.231E+02 -.211E-03 -.306E-05 -.268E-04
0.128E+03 -.122E+03 0.823E+02 -.145E+03 0.122E+03 -.977E+02 0.162E+02 0.238E+00 0.154E+02 -.200E-03 0.201E-03 -.175E-03
0.103E+03 0.148E+03 -.171E+02 -.105E+03 -.150E+03 0.172E+02 0.253E+01 0.279E+01 -.616E-01 -.205E-03 -.166E-03 0.141E-03
-.164E+03 0.897E+02 0.384E+02 0.167E+03 -.913E+02 -.385E+02 -.311E+01 0.164E+01 0.966E-01 0.242E-03 0.353E-03 -.196E-03
0.101E+03 -.109E+03 -.127E+03 -.102E+03 0.111E+03 0.129E+03 0.859E+00 -.195E+01 -.184E+01 0.358E-05 0.129E-03 0.527E-04
-.521E+02 -.160E+03 0.773E+02 0.527E+02 0.163E+03 -.779E+02 -.436E+00 -.310E+01 0.710E+00 0.177E-03 -.126E-03 -.937E-04
0.600E+01 0.409E+02 -.314E+02 -.579E+01 -.435E+02 0.334E+02 -.216E+00 0.259E+01 -.194E+01 -.153E-04 -.994E-04 0.311E-04
0.438E+02 0.193E+02 0.281E+02 -.462E+02 -.196E+02 -.301E+02 0.239E+01 0.242E+00 0.206E+01 -.502E-04 -.298E-04 -.228E-04
-.271E+02 0.263E+02 0.410E+02 0.281E+02 -.277E+02 -.437E+02 -.967E+00 0.145E+01 0.269E+01 0.381E-04 -.296E-04 -.703E-04
-.436E+02 0.127E+02 -.288E+02 0.457E+02 -.130E+02 0.312E+02 -.211E+01 0.247E+00 -.234E+01 0.586E-04 0.106E-04 0.276E-04
0.492E+02 -.197E+02 -.118E+02 -.523E+02 0.205E+02 0.118E+02 0.309E+01 -.841E+00 0.228E-01 -.430E-04 0.284E-04 0.414E-04
-.112E+02 -.290E+02 -.460E+02 0.128E+02 0.305E+02 0.482E+02 -.162E+01 -.146E+01 -.229E+01 0.180E-04 0.792E-04 0.679E-04
-.488E+00 -.115E+02 0.149E+02 0.237E+01 0.154E+02 -.178E+02 -.185E+01 -.383E+01 0.278E+01 0.433E-04 0.198E-05 0.172E-04
0.324E+01 -.267E+02 0.486E+02 -.387E+01 0.278E+02 -.516E+02 0.602E+00 -.102E+01 0.302E+01 0.248E-04 0.418E-04 -.681E-04
-.278E+02 -.409E+02 -.179E+02 0.292E+02 0.431E+02 0.196E+02 -.132E+01 -.216E+01 -.187E+01 -.866E-05 0.649E-04 0.704E-05
0.162E+02 0.757E+01 -.119E+02 -.181E+02 -.115E+02 0.147E+02 0.186E+01 0.383E+01 -.279E+01 0.400E-04 0.201E-05 0.348E-04
-----------------------------------------------------------------------------------------------
-.142E+01 -.103E+02 -.660E+01 0.213E-13 -.426E-13 0.160E-13 0.141E+01 0.103E+02 0.660E+01 0.332E-03 0.201E-03 -.765E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73953 2.30110 4.95482 -0.003606 0.002105 0.029570
5.96931 4.61490 4.23414 -0.105755 -0.060310 0.014531
3.08552 3.49165 6.76756 0.012658 -0.062813 -0.055197
3.51627 5.49243 5.02830 -0.008433 0.037287 0.019367
3.34083 2.17415 5.80553 0.000253 0.019882 0.060136
6.15621 3.00593 4.52098 -0.004474 0.041065 0.024715
2.91105 5.10771 6.51403 -0.013308 0.067011 0.008960
4.95813 5.90582 4.34447 0.083486 0.022977 0.080843
3.43835 0.99223 6.69376 -0.009744 0.027763 0.053327
2.21873 2.05869 4.83311 0.025962 -0.041169 -0.021908
6.61006 2.33672 3.27406 0.025606 0.035758 0.004751
7.14801 2.87975 5.62519 -0.010139 -0.076169 -0.008301
1.47580 5.49385 6.50839 -0.004752 -0.055660 0.026007
3.67430 5.80461 7.58712 -0.013720 0.032258 -0.019884
3.42789 9.15806 5.00854 0.035076 0.022686 -0.080756
4.68324 6.38178 2.96982 -0.023484 0.092278 -0.040434
5.59140 6.93207 5.22361 0.062408 -0.019164 -0.118149
3.15622 8.59373 5.41715 -0.048035 -0.085785 0.022422
-----------------------------------------------------------------------------------
total drift: -0.008700 0.010164 0.005545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2903208149 eV
energy without entropy= -91.3060219853 energy(sigma->0) = -91.29555454
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.004 4.218
2 1.236 2.974 0.005 4.214
3 1.240 2.964 0.006 4.210
4 1.239 2.965 0.005 4.210
5 0.673 0.955 0.304 1.932
6 0.671 0.953 0.307 1.931
7 0.675 0.960 0.302 1.937
8 0.674 0.956 0.304 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.429
User time (sec): 159.185
System time (sec): 1.244
Elapsed time (sec): 160.760
Maximum memory used (kb): 892500.
Average memory used (kb): N/A
Minor page faults: 119745
Major page faults: 0
Voluntary context switches: 4032