iterations/neb0_image08_iter8_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 20:49:37
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 0.220 0.492- 6 1.63 5 1.63
2 0.563 0.454 0.392- 6 1.66 8 1.68
3 0.328 0.358 0.675- 7 1.64 5 1.66
4 0.361 0.600 0.544- 8 1.71 7 1.74
5 0.335 0.220 0.582- 9 1.47 10 1.48 1 1.63 3 1.66
6 0.604 0.301 0.443- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.290 0.517 0.680- 14 1.51 13 1.52 3 1.64 4 1.74
8 0.501 0.601 0.445- 17 1.48 16 1.60 2 1.68 4 1.71
9 0.339 0.109 0.678- 5 1.47
10 0.217 0.215 0.492- 5 1.48
11 0.661 0.230 0.326- 6 1.48
12 0.701 0.313 0.555- 6 1.49
13 0.138 0.525 0.677- 7 1.52
14 0.345 0.566 0.811- 7 1.51
15 0.328 0.854 0.417- 18 0.70
16 0.511 0.682 0.308- 8 1.60
17 0.602 0.670 0.529- 8 1.48
18 0.314 0.839 0.484- 15 0.70
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)
0.470922670 0.220137410 0.491953440
0.562912530 0.453943720 0.392255080
0.328171310 0.357538370 0.674665130
0.361353320 0.599864900 0.544305210
0.334705230 0.220128710 0.582198700
0.603842730 0.301244890 0.442920540
0.289638250 0.517294560 0.679574100
0.501262930 0.600500910 0.445480680
0.339164130 0.108779840 0.678197280
0.217449440 0.215337270 0.492119400
0.661140220 0.229706440 0.326453700
0.700957670 0.312834140 0.555190340
0.138328800 0.524502820 0.676988160
0.345240580 0.565510680 0.811025310
0.327663590 0.854425030 0.416842070
0.511170570 0.681991270 0.307904890
0.602075950 0.669842450 0.529358230
0.314086230 0.838934530 0.483625730
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)
0.47092267 0.22013741 0.49195344
0.56291253 0.45394372 0.39225508
0.32817131 0.35753837 0.67466513
0.36135332 0.59986490 0.54430521
0.33470523 0.22012871 0.58219870
0.60384273 0.30124489 0.44292054
0.28963825 0.51729456 0.67957410
0.50126293 0.60050091 0.44548068
0.33916413 0.10877984 0.67819728
0.21744944 0.21533727 0.49211940
0.66114022 0.22970644 0.32645370
0.70095767 0.31283414 0.55519034
0.13832880 0.52450282 0.67698816
0.34524058 0.56551068 0.81102531
0.32766359 0.85442503 0.41684207
0.51117057 0.68199127 0.30790489
0.60207595 0.66984245 0.52935823
0.31408623 0.83893453 0.48362573
position of ions in cartesian coordinates (Angst):
4.70922670 2.20137410 4.91953440
5.62912530 4.53943720 3.92255080
3.28171310 3.57538370 6.74665130
3.61353320 5.99864900 5.44305210
3.34705230 2.20128710 5.82198700
6.03842730 3.01244890 4.42920540
2.89638250 5.17294560 6.79574100
5.01262930 6.00500910 4.45480680
3.39164130 1.08779840 6.78197280
2.17449440 2.15337270 4.92119400
6.61140220 2.29706440 3.26453700
7.00957670 3.12834140 5.55190340
1.38328800 5.24502820 6.76988160
3.45240580 5.65510680 8.11025310
3.27663590 8.54425030 4.16842070
5.11170570 6.81991270 3.07904890
6.02075950 6.69842450 5.29358230
3.14086230 8.38934530 4.83625730
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4062 (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) : 0.3679339E+03 (-0.1425043E+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 = 1013.09552703
-Hartree energ DENC = -2813.24319128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63197859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01395593
eigenvalues EBANDS = -264.28922024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.93386802 eV
energy without entropy = 367.91991210 energy(sigma->0) = 367.92921605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3657179E+03 (-0.3534555E+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 = 1013.09552703
-Hartree energ DENC = -2813.24319128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63197859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00369560
eigenvalues EBANDS = -629.99686586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.21596207 eV
energy without entropy = 2.21226647 energy(sigma->0) = 2.21473020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9824829E+02 (-0.9789782E+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 = 1013.09552703
-Hartree energ DENC = -2813.24319128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63197859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01266467
eigenvalues EBANDS = -728.25412061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03232360 eV
energy without entropy = -96.04498827 energy(sigma->0) = -96.03654516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4369926E+01 (-0.4356393E+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 = 1013.09552703
-Hartree energ DENC = -2813.24319128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63197859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01163129
eigenvalues EBANDS = -732.62301345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40224982 eV
energy without entropy = -100.41388112 energy(sigma->0) = -100.40612692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8878196E-01 (-0.8872989E-01)
number of electron 50.0000069 magnetization
augmentation part 2.6831947 magnetization
Broyden mixing:
rms(total) = 0.22079E+01 rms(broyden)= 0.22070E+01
rms(prec ) = 0.27210E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2813.24319128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.63197859
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01162848
eigenvalues EBANDS = -732.71179260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49103178 eV
energy without entropy = -100.50266026 energy(sigma->0) = -100.49490794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8571383E+01 (-0.3070166E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1009328 magnetization
Broyden mixing:
rms(total) = 0.11564E+01 rms(broyden)= 0.11560E+01
rms(prec ) = 0.12913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1558
1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2913.31935823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.39507865
PAW double counting = 3047.05581348 -2985.36487557
entropy T*S EENTRO = 0.01167905
eigenvalues EBANDS = -629.42866392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.91964832 eV
energy without entropy = -91.93132737 energy(sigma->0) = -91.92354133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8499697E+00 (-0.1724180E+00)
number of electron 50.0000060 magnetization
augmentation part 2.0210710 magnetization
Broyden mixing:
rms(total) = 0.47754E+00 rms(broyden)= 0.47748E+00
rms(prec ) = 0.58395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2608
1.1014 1.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2936.72330721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.39484973
PAW double counting = 4567.44272242 -4505.81679186
entropy T*S EENTRO = 0.01175039
eigenvalues EBANDS = -607.10958027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06967857 eV
energy without entropy = -91.08142896 energy(sigma->0) = -91.07359537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767177E+00 (-0.6211133E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0424337 magnetization
Broyden mixing:
rms(total) = 0.16533E+00 rms(broyden)= 0.16531E+00
rms(prec ) = 0.22514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4538
2.1528 1.1043 1.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2951.96686647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.69020931
PAW double counting = 5255.13322716 -5193.50205872
entropy T*S EENTRO = 0.01169751
eigenvalues EBANDS = -592.78984792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69296090 eV
energy without entropy = -90.70465842 energy(sigma->0) = -90.69686007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8250300E-01 (-0.1338395E-01)
number of electron 50.0000060 magnetization
augmentation part 2.0392669 magnetization
Broyden mixing:
rms(total) = 0.46615E-01 rms(broyden)= 0.46591E-01
rms(prec ) = 0.87901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
2.3373 1.0536 1.0536 1.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2967.68073380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68625280
PAW double counting = 5503.39223713 -5441.81921173
entropy T*S EENTRO = 0.01166209
eigenvalues EBANDS = -577.93134263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61045790 eV
energy without entropy = -90.62211999 energy(sigma->0) = -90.61434527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9051839E-02 (-0.2351779E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0342869 magnetization
Broyden mixing:
rms(total) = 0.26362E-01 rms(broyden)= 0.26354E-01
rms(prec ) = 0.55169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
2.4146 2.4146 0.9706 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2974.78051610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97551602
PAW double counting = 5514.19107759 -5452.62266850
entropy T*S EENTRO = 0.01167175
eigenvalues EBANDS = -571.10716505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60140606 eV
energy without entropy = -90.61307781 energy(sigma->0) = -90.60529665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3297310E-02 (-0.1142809E-02)
number of electron 50.0000060 magnetization
augmentation part 2.0389236 magnetization
Broyden mixing:
rms(total) = 0.16817E-01 rms(broyden)= 0.16809E-01
rms(prec ) = 0.33483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
2.5461 2.1836 1.0511 1.0511 1.0939 1.0939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2978.49833150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00988573
PAW double counting = 5453.90374301 -5392.30463383
entropy T*S EENTRO = 0.01169273
eigenvalues EBANDS = -567.45773774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60470337 eV
energy without entropy = -90.61639611 energy(sigma->0) = -90.60860095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1942567E-02 (-0.4177823E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0343545 magnetization
Broyden mixing:
rms(total) = 0.10200E-01 rms(broyden)= 0.10195E-01
rms(prec ) = 0.23610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.6505 2.6505 1.3514 1.3514 0.9532 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2980.58400979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09456875
PAW double counting = 5473.79722124 -5412.20278913
entropy T*S EENTRO = 0.01166310
eigenvalues EBANDS = -565.45397833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60664594 eV
energy without entropy = -90.61830904 energy(sigma->0) = -90.61053364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 646
total energy-change (2. order) :-0.4270567E-02 (-0.3653614E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0382045 magnetization
Broyden mixing:
rms(total) = 0.10211E-01 rms(broyden)= 0.10206E-01
rms(prec ) = 0.16283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
3.6071 2.2965 2.2965 0.9355 1.1093 1.1093 0.9689 0.9689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2982.05823769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07849964
PAW double counting = 5450.95676023 -5389.34375378
entropy T*S EENTRO = 0.01165130
eigenvalues EBANDS = -563.98651444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61091651 eV
energy without entropy = -90.62256781 energy(sigma->0) = -90.61480027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2026952E-02 (-0.1277321E-03)
number of electron 50.0000060 magnetization
augmentation part 2.0358508 magnetization
Broyden mixing:
rms(total) = 0.35888E-02 rms(broyden)= 0.35853E-02
rms(prec ) = 0.77059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
4.5431 2.6308 2.0899 0.9383 1.0828 1.0999 1.0999 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.41773341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12027539
PAW double counting = 5461.45628197 -5399.84876484
entropy T*S EENTRO = 0.01165953
eigenvalues EBANDS = -562.66534033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61294346 eV
energy without entropy = -90.62460299 energy(sigma->0) = -90.61682997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.2920789E-02 (-0.8605330E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0359027 magnetization
Broyden mixing:
rms(total) = 0.49589E-02 rms(broyden)= 0.49564E-02
rms(prec ) = 0.69749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7937
5.4471 2.6860 2.2642 1.6208 0.9910 0.9910 1.0733 1.0733 0.8952 0.8952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.68393324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10762654
PAW double counting = 5458.77709760 -5397.16901916
entropy T*S EENTRO = 0.01166591
eigenvalues EBANDS = -562.38998012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61586425 eV
energy without entropy = -90.62753016 energy(sigma->0) = -90.61975288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.1386173E-02 (-0.1976531E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0361990 magnetization
Broyden mixing:
rms(total) = 0.20663E-02 rms(broyden)= 0.20655E-02
rms(prec ) = 0.32738E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
6.1007 2.6912 2.3615 1.8638 1.0516 1.0516 1.0802 1.0802 0.9219 0.9199
0.9199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.77738042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10667835
PAW double counting = 5460.46340584 -5398.85536825
entropy T*S EENTRO = 0.01166052
eigenvalues EBANDS = -562.29692470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61725042 eV
energy without entropy = -90.62891094 energy(sigma->0) = -90.62113726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.7548566E-03 (-0.2076501E-04)
number of electron 50.0000060 magnetization
augmentation part 2.0364374 magnetization
Broyden mixing:
rms(total) = 0.17369E-02 rms(broyden)= 0.17350E-02
rms(prec ) = 0.25688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
6.7259 2.9296 2.4943 2.0619 1.0222 1.0222 1.0995 1.0995 1.1214 0.9141
0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.74387171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10255110
PAW double counting = 5460.37289149 -5398.76432292
entropy T*S EENTRO = 0.01165817
eigenvalues EBANDS = -562.32758963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61800528 eV
energy without entropy = -90.62966344 energy(sigma->0) = -90.62189133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.4960030E-03 (-0.3778932E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0364063 magnetization
Broyden mixing:
rms(total) = 0.11697E-02 rms(broyden)= 0.11696E-02
rms(prec ) = 0.15998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
7.2133 3.5269 2.5861 2.2156 1.6261 1.0308 1.0308 1.0775 1.0775 0.9020
0.9317 0.9343 0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.74321269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10127787
PAW double counting = 5460.52210264 -5398.91362624
entropy T*S EENTRO = 0.01166013
eigenvalues EBANDS = -562.32738121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61850128 eV
energy without entropy = -90.63016141 energy(sigma->0) = -90.62238799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2140176E-03 (-0.4150794E-05)
number of electron 50.0000060 magnetization
augmentation part 2.0363057 magnetization
Broyden mixing:
rms(total) = 0.41083E-03 rms(broyden)= 0.40963E-03
rms(prec ) = 0.59591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9514
7.3534 3.9991 2.4217 2.4217 1.6944 1.0609 1.0609 1.1400 1.1400 0.9585
0.9585 1.1388 1.0620 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.73015735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10050668
PAW double counting = 5460.65442208 -5399.04597761
entropy T*S EENTRO = 0.01166147
eigenvalues EBANDS = -562.33984879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61871530 eV
energy without entropy = -90.63037676 energy(sigma->0) = -90.62260245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.7989997E-04 (-0.8442097E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0363356 magnetization
Broyden mixing:
rms(total) = 0.28787E-03 rms(broyden)= 0.28772E-03
rms(prec ) = 0.40069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
7.7292 4.5594 2.6687 2.5684 2.0789 1.4585 1.0359 1.0359 1.0901 1.0901
0.9831 0.9831 0.9396 0.9396 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.71346922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.09979379
PAW double counting = 5460.42141108 -5398.81292117
entropy T*S EENTRO = 0.01166028
eigenvalues EBANDS = -562.35594818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61879520 eV
energy without entropy = -90.63045548 energy(sigma->0) = -90.62268196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3104605E-04 (-0.5106536E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0363175 magnetization
Broyden mixing:
rms(total) = 0.27805E-03 rms(broyden)= 0.27801E-03
rms(prec ) = 0.35324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
7.8240 4.6180 2.6288 2.5271 2.1407 1.4866 1.0318 1.0318 1.1475 1.1475
1.0146 1.0146 0.9023 0.9023 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.71869648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10036468
PAW double counting = 5460.52400173 -5398.91559304
entropy T*S EENTRO = 0.01166063
eigenvalues EBANDS = -562.35124199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61882624 eV
energy without entropy = -90.63048688 energy(sigma->0) = -90.62271312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.4841457E-05 (-0.1614843E-06)
number of electron 50.0000060 magnetization
augmentation part 2.0363175 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.09552703
-Hartree energ DENC = -2983.72083771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10049661
PAW double counting = 5460.49772476 -5398.88934379
entropy T*S EENTRO = 0.01166109
eigenvalues EBANDS = -562.34921027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61883109 eV
energy without entropy = -90.63049217 energy(sigma->0) = -90.62271811
--------------------------------------------------------------------------------------------------------
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 -79.7860 2 -79.6312 3 -79.7128 4 -79.5930 5 -93.1803
6 -93.1383 7 -93.4776 8 -93.3880 9 -39.7897 10 -39.8097
11 -39.7233 12 -39.6739 13 -39.8464 14 -39.8200 15 -40.6961
16 -39.3029 17 -39.4082 18 -40.7186
E-fermi : -5.5438 XC(G=0): -2.6141 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2291 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.782 20.593 0.049 0.026 -0.002 -0.062 -0.033 0.002
-0.039 0.049 -10.263 0.013 -0.038 12.680 -0.018 0.050
-0.020 0.026 0.013 -10.272 0.066 -0.018 12.692 -0.088
0.001 -0.002 -0.038 0.066 -10.365 0.050 -0.088 12.816
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total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.139 0.070 -0.005 0.056 0.028 -0.002
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0.139 0.126 2.269 -0.029 0.076 0.278 -0.019 0.051
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-0.002 -0.001 0.051 -0.090 0.417 0.015 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 49.84533 1190.64334 -227.39522 -91.12307 -49.49607 -725.02061
Hartree 758.41367 1656.26155 569.04292 -59.90766 -41.10894 -469.74192
E(xc) -203.76415 -203.14311 -203.73835 -0.11036 -0.14152 -0.68373
Local -1387.81347 -3408.42541 -924.40643 147.88050 88.50349 1171.04623
n-local 14.53115 12.53648 13.88977 0.42484 1.52029 0.06228
augment 7.52999 7.07028 7.64067 0.15949 -0.09137 0.91790
Kinetic 747.56905 732.99831 749.43309 2.28272 1.77551 27.24577
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.1553910 -4.5255049 -8.0004871 -0.3935408 0.9613875 3.8259295
in kB -9.8620279 -7.2506614 -12.8181990 -0.6305221 1.5403132 6.1298176
external PRESSURE = -9.9769628 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.183E+03 0.586E+02 0.327E+02 -.199E+03 -.669E+02 -.647E+00 0.157E+02 0.831E+01 0.191E-03 -.307E-03 -.708E-04
-.111E+03 -.450E+02 0.164E+03 0.115E+03 0.477E+02 -.185E+03 -.493E+01 -.253E+01 0.212E+02 0.285E-03 0.391E-03 -.489E-03
0.628E+02 0.527E+02 -.179E+03 -.564E+02 -.582E+02 0.196E+03 -.628E+01 0.540E+01 -.174E+02 0.330E-04 -.197E-03 0.524E-03
0.895E+02 -.152E+03 0.990E+01 -.101E+03 0.166E+03 -.140E+02 0.120E+02 -.151E+02 0.424E+01 0.676E-04 0.540E-03 0.631E-04
0.115E+03 0.139E+03 -.210E+02 -.117E+03 -.141E+03 0.213E+02 0.241E+01 0.282E+01 -.154E-01 -.133E-03 0.175E-03 0.358E-03
-.168E+03 0.742E+02 0.364E+02 0.171E+03 -.752E+02 -.362E+02 -.307E+01 0.152E+01 -.430E+00 0.126E-03 0.538E-04 -.671E-04
0.104E+03 -.940E+02 -.119E+03 -.106E+03 0.923E+02 0.123E+03 0.284E+01 0.202E+01 -.550E+01 0.361E-04 -.362E-03 0.243E-03
-.522E+02 -.134E+03 0.611E+02 0.595E+02 0.138E+03 -.605E+02 -.698E+01 -.349E+01 -.105E+01 0.234E-03 0.933E-04 -.624E-04
0.812E+01 0.406E+02 -.326E+02 -.801E+01 -.434E+02 0.348E+02 -.108E+00 0.247E+01 -.218E+01 -.414E-04 -.450E-04 0.305E-04
0.458E+02 0.163E+02 0.254E+02 -.484E+02 -.165E+02 -.274E+02 0.255E+01 0.107E+00 0.197E+01 -.408E-04 -.212E-04 0.299E-04
-.302E+02 0.265E+02 0.379E+02 0.315E+02 -.280E+02 -.405E+02 -.125E+01 0.156E+01 0.255E+01 0.573E-04 -.606E-04 -.683E-04
-.452E+02 0.601E+01 -.287E+02 0.472E+02 -.579E+01 0.311E+02 -.207E+01 -.255E+00 -.237E+01 0.480E-04 0.101E-04 0.303E-04
0.496E+02 -.106E+02 -.112E+02 -.521E+02 0.110E+02 0.110E+02 0.304E+01 -.678E-01 0.592E-02 -.537E-04 -.189E-04 0.766E-04
-.522E+01 -.212E+02 -.477E+02 0.628E+01 0.222E+02 0.500E+02 -.114E+01 -.920E+00 -.273E+01 0.441E-05 0.221E-04 0.535E-04
0.600E+01 -.155E+02 0.313E+02 -.450E+01 0.174E+02 -.389E+02 -.112E+01 -.127E+01 0.559E+01 0.523E-04 0.254E-04 0.331E-04
-.748E+01 -.292E+02 0.396E+02 0.689E+01 0.298E+02 -.406E+02 -.354E+00 -.129E+01 0.221E+01 0.660E-04 0.565E-04 -.223E-04
-.390E+02 -.323E+02 -.186E+02 0.413E+02 0.337E+02 0.206E+02 -.215E+01 -.153E+01 -.174E+01 -.196E-04 0.331E-04 -.209E-04
0.160E+02 -.111E+02 -.142E+02 -.176E+02 0.940E+01 0.218E+02 0.116E+01 0.135E+01 -.560E+01 0.535E-04 0.303E-04 0.211E-04
-----------------------------------------------------------------------------------------------
0.610E+01 -.646E+01 -.703E+01 -.462E-13 -.213E-13 -.817E-13 -.610E+01 0.645E+01 0.703E+01 0.965E-03 0.419E-03 0.663E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70923 2.20137 4.91953 -0.069720 -0.240239 -0.027770
5.62913 4.53944 3.92255 -0.609545 0.218974 0.626799
3.28171 3.57538 6.74665 0.032828 -0.107790 -0.234940
3.61353 5.99865 5.44305 0.205059 -1.151027 0.178167
3.34705 2.20129 5.82199 0.029382 0.476760 0.346747
6.03843 3.01245 4.42921 0.044234 0.497761 -0.184401
2.89638 5.17295 6.79574 0.624810 0.330283 -1.051489
5.01263 6.00501 4.45481 0.293237 0.499324 -0.445363
3.39164 1.08780 6.78197 -0.004510 -0.266936 0.068855
2.17449 2.15337 4.92119 -0.120776 -0.043735 -0.108578
6.61140 2.29706 3.26454 0.010903 -0.009273 -0.016922
7.00958 3.12834 5.55190 0.012494 -0.038159 0.038699
1.38329 5.24503 6.76988 0.494154 0.308596 -0.220672
3.45241 5.65511 8.11025 -0.079248 0.157508 -0.442532
3.27664 8.54425 4.16842 0.382260 0.595579 -2.032923
5.11171 6.81991 3.07905 -0.937696 -0.702181 1.285428
6.02076 6.69842 5.29358 0.123081 -0.127738 0.244283
3.14086 8.38935 4.83626 -0.430950 -0.397707 1.976613
-----------------------------------------------------------------------------------
total drift: -0.001899 -0.004865 -0.003902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6188310854 eV
energy without entropy= -90.6304921728 energy(sigma->0) = -90.62271811
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.985 0.005 4.224
2 1.240 2.945 0.005 4.191
3 1.237 2.967 0.005 4.209
4 1.237 2.906 0.004 4.147
5 0.674 0.961 0.306 1.941
6 0.673 0.956 0.304 1.933
7 0.668 0.903 0.265 1.836
8 0.660 0.886 0.258 1.804
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.148 0.001 0.000 0.148
14 0.149 0.001 0.000 0.149
15 0.169 0.002 0.000 0.170
16 0.139 0.000 0.000 0.139
17 0.153 0.001 0.000 0.154
18 0.168 0.002 0.000 0.169
--------------------------------------------------
tot 9.16 15.52 1.15 25.83
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 162.670
User time (sec): 161.418
System time (sec): 1.252
Elapsed time (sec): 163.061
Maximum memory used (kb): 890900.
Average memory used (kb): N/A
Minor page faults: 151499
Major page faults: 0
Voluntary context switches: 4803