iterations/neb0_image04_iter118_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 01:59:03
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 0.466 0.237 0.491- 5 1.64 6 1.65
2 0.523 0.488 0.405- 6 1.64 8 1.65
3 0.318 0.355 0.681- 7 1.63 5 1.64
4 0.340 0.602 0.577- 18 0.97 7 1.65
5 0.327 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.65
8 0.532 0.653 0.401- 16 1.49 17 1.49 15 1.50 2 1.65
9 0.331 0.102 0.654- 5 1.48
10 0.210 0.231 0.485- 5 1.49
11 0.644 0.281 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.50
13 0.130 0.530 0.696- 7 1.49
14 0.342 0.558 0.826- 7 1.48
15 0.408 0.737 0.397- 8 1.50
16 0.594 0.684 0.269- 8 1.49
17 0.611 0.703 0.517- 8 1.49
18 0.286 0.676 0.542- 4 0.97
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)
0.466488470 0.237285970 0.490703040
0.522754680 0.488377280 0.405031790
0.318059730 0.354804900 0.680718700
0.339620570 0.602408480 0.576906310
0.327243520 0.228021640 0.576552320
0.584590140 0.341245690 0.441633950
0.277931300 0.511948740 0.700918610
0.532180280 0.653437370 0.400844000
0.330977850 0.101848140 0.654150840
0.209980290 0.230861240 0.485446470
0.643815710 0.280864400 0.319047210
0.685736180 0.353510370 0.551476960
0.130257470 0.529753540 0.695965710
0.341517780 0.558472470 0.826413930
0.407649610 0.736540690 0.396552440
0.594225990 0.684231640 0.269055900
0.611182280 0.702991570 0.517351590
0.285874210 0.675913800 0.542288230
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)
0.46648847 0.23728597 0.49070304
0.52275468 0.48837728 0.40503179
0.31805973 0.35480490 0.68071870
0.33962057 0.60240848 0.57690631
0.32724352 0.22802164 0.57655232
0.58459014 0.34124569 0.44163395
0.27793130 0.51194874 0.70091861
0.53218028 0.65343737 0.40084400
0.33097785 0.10184814 0.65415084
0.20998029 0.23086124 0.48544647
0.64381571 0.28086440 0.31904721
0.68573618 0.35351037 0.55147696
0.13025747 0.52975354 0.69596571
0.34151778 0.55847247 0.82641393
0.40764961 0.73654069 0.39655244
0.59422599 0.68423164 0.26905590
0.61118228 0.70299157 0.51735159
0.28587421 0.67591380 0.54228823
position of ions in cartesian coordinates (Angst):
4.66488470 2.37285970 4.90703040
5.22754680 4.88377280 4.05031790
3.18059730 3.54804900 6.80718700
3.39620570 6.02408480 5.76906310
3.27243520 2.28021640 5.76552320
5.84590140 3.41245690 4.41633950
2.77931300 5.11948740 7.00918610
5.32180280 6.53437370 4.00844000
3.30977850 1.01848140 6.54150840
2.09980290 2.30861240 4.85446470
6.43815710 2.80864400 3.19047210
6.85736180 3.53510370 5.51476960
1.30257470 5.29753540 6.95965710
3.41517780 5.58472470 8.26413930
4.07649610 7.36540690 3.96552440
5.94225990 6.84231640 2.69055900
6.11182280 7.02991570 5.17351590
2.85874210 6.75913800 5.42288230
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4064 (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) : 0.3700417E+03 (-0.1431388E+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 = 1037.28884961
-Hartree energ DENC = -2830.26405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18072625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00244081
eigenvalues EBANDS = -269.89107340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.04170806 eV
energy without entropy = 370.03926725 energy(sigma->0) = 370.04089446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3661251E+03 (-0.3543481E+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 = 1037.28884961
-Hartree energ DENC = -2830.26405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18072625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00198164
eigenvalues EBANDS = -636.01566488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91665741 eV
energy without entropy = 3.91467578 energy(sigma->0) = 3.91599687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9934905E+02 (-0.9903367E+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 = 1037.28884961
-Hartree energ DENC = -2830.26405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18072625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692217
eigenvalues EBANDS = -735.38965938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.43239655 eV
energy without entropy = -95.45931872 energy(sigma->0) = -95.44137061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4456441E+01 (-0.4445706E+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 = 1037.28884961
-Hartree energ DENC = -2830.26405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18072625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03846813
eigenvalues EBANDS = -739.85764662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.88883784 eV
energy without entropy = -99.92730597 energy(sigma->0) = -99.90166055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8713025E-01 (-0.8708885E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6692371 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -2830.26405319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18072625
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03783693
eigenvalues EBANDS = -739.94414568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97596809 eV
energy without entropy = -100.01380502 energy(sigma->0) = -99.98858040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8530935E+01 (-0.2999836E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1152312 magnetization
Broyden mixing:
rms(total) = 0.11604E+01 rms(broyden)= 0.11601E+01
rms(prec ) = 0.12971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
1.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -2932.76689702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83022469
PAW double counting = 3105.42036786 -3043.82443681
entropy T*S EENTRO = 0.02675338
eigenvalues EBANDS = -634.05504635
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44503345 eV
energy without entropy = -91.47178683 energy(sigma->0) = -91.45395125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8583359E+00 (-0.1752090E+00)
number of electron 49.9999989 magnetization
augmentation part 2.0285633 magnetization
Broyden mixing:
rms(total) = 0.47922E+00 rms(broyden)= 0.47916E+00
rms(prec ) = 0.58802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
1.1283 1.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -2959.94669337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.94928260
PAW double counting = 4732.55056660 -4671.07807162
entropy T*S EENTRO = 0.02631067
eigenvalues EBANDS = -608.01209328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58669759 eV
energy without entropy = -90.61300826 energy(sigma->0) = -90.59546781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3985054E+00 (-0.5572151E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0494218 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00
rms(prec ) = 0.22821E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.1841 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -2975.85061311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21186414
PAW double counting = 5458.64208126 -5397.17825618
entropy T*S EENTRO = 0.02522991
eigenvalues EBANDS = -592.96249902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18819220 eV
energy without entropy = -90.21342210 energy(sigma->0) = -90.19660217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9358295E-01 (-0.1306448E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0531580 magnetization
Broyden mixing:
rms(total) = 0.44347E-01 rms(broyden)= 0.44323E-01
rms(prec ) = 0.92307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.4010 1.1107 1.1107 1.5079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -2991.96081954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20561600
PAW double counting = 5742.79093944 -5681.37799648
entropy T*S EENTRO = 0.02002978
eigenvalues EBANDS = -577.69637926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09460925 eV
energy without entropy = -90.11463903 energy(sigma->0) = -90.10128584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9840607E-02 (-0.5926061E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0415372 magnetization
Broyden mixing:
rms(total) = 0.35623E-01 rms(broyden)= 0.35604E-01
rms(prec ) = 0.61638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.2871 2.2871 0.9456 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3001.42932187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59294964
PAW double counting = 5777.99088881 -5716.59241811
entropy T*S EENTRO = 0.01494144
eigenvalues EBANDS = -568.58580936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08476864 eV
energy without entropy = -90.09971008 energy(sigma->0) = -90.08974912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4068396E-02 (-0.1738219E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0490230 magnetization
Broyden mixing:
rms(total) = 0.15995E-01 rms(broyden)= 0.15986E-01
rms(prec ) = 0.36258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5484
2.5534 2.2513 0.9517 1.2037 1.1652 1.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3002.07363353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48490723
PAW double counting = 5700.40399863 -5638.95670571
entropy T*S EENTRO = 0.01411361
eigenvalues EBANDS = -567.88551808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08883704 eV
energy without entropy = -90.10295065 energy(sigma->0) = -90.09354158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.9448078E-03 (-0.4909978E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0491289 magnetization
Broyden mixing:
rms(total) = 0.14354E-01 rms(broyden)= 0.14352E-01
rms(prec ) = 0.26115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
2.7875 2.6609 0.9359 1.2154 1.2154 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3005.20466874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59762772
PAW double counting = 5714.82676420 -5653.37687745
entropy T*S EENTRO = 0.01341369
eigenvalues EBANDS = -564.87004206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08978185 eV
energy without entropy = -90.10319553 energy(sigma->0) = -90.09425308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3449205E-02 (-0.4184262E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0457977 magnetization
Broyden mixing:
rms(total) = 0.82026E-02 rms(broyden)= 0.81979E-02
rms(prec ) = 0.15461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7213
3.7368 2.4185 2.4185 0.9419 1.1185 1.1185 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3006.88520358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62227192
PAW double counting = 5712.96964282 -5651.51891369
entropy T*S EENTRO = 0.01284383
eigenvalues EBANDS = -563.21787315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09323105 eV
energy without entropy = -90.10607488 energy(sigma->0) = -90.09751233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3671535E-02 (-0.1285478E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0453098 magnetization
Broyden mixing:
rms(total) = 0.64269E-02 rms(broyden)= 0.64252E-02
rms(prec ) = 0.98120E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7499
4.5371 2.4558 2.4558 1.1801 1.1801 1.1168 0.9043 0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.08838760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65115676
PAW double counting = 5723.57256400 -5662.11955817
entropy T*S EENTRO = 0.01273366
eigenvalues EBANDS = -562.04941203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09690259 eV
energy without entropy = -90.10963624 energy(sigma->0) = -90.10114714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2355189E-02 (-0.4239584E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0455251 magnetization
Broyden mixing:
rms(total) = 0.32735E-02 rms(broyden)= 0.32725E-02
rms(prec ) = 0.55458E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8080
5.4760 2.7358 2.1866 1.5058 1.0526 1.0526 1.1450 1.1450 0.9412 0.8397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.37348422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64869716
PAW double counting = 5717.44729573 -5655.99492498
entropy T*S EENTRO = 0.01275714
eigenvalues EBANDS = -561.76359942
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09925778 eV
energy without entropy = -90.11201492 energy(sigma->0) = -90.10351016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1490623E-02 (-0.3328109E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0465019 magnetization
Broyden mixing:
rms(total) = 0.24932E-02 rms(broyden)= 0.24915E-02
rms(prec ) = 0.38701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9060
6.1545 3.0305 2.4437 1.9052 1.0578 1.0578 1.1834 1.1834 1.1059 0.9218
0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.24545731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63274967
PAW double counting = 5713.34933275 -5651.89476708
entropy T*S EENTRO = 0.01279640
eigenvalues EBANDS = -561.87940363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10074840 eV
energy without entropy = -90.11354480 energy(sigma->0) = -90.10501387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1094503E-02 (-0.1271426E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0467486 magnetization
Broyden mixing:
rms(total) = 0.18445E-02 rms(broyden)= 0.18442E-02
rms(prec ) = 0.24889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
6.5606 3.3564 2.4733 2.1748 1.0728 1.0728 1.3640 1.1431 1.1431 0.9059
0.8625 0.8625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.28484194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63155053
PAW double counting = 5714.99856821 -5653.54447307
entropy T*S EENTRO = 0.01279076
eigenvalues EBANDS = -561.83943819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10184290 eV
energy without entropy = -90.11463366 energy(sigma->0) = -90.10610649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3924211E-03 (-0.5392492E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0465069 magnetization
Broyden mixing:
rms(total) = 0.80799E-03 rms(broyden)= 0.80750E-03
rms(prec ) = 0.11258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0191
7.2544 3.8188 2.6591 2.4267 1.6467 1.0914 1.0914 1.1601 1.1601 1.1258
0.9311 0.9412 0.9412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.28223141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63092335
PAW double counting = 5716.46001881 -5655.00644509
entropy T*S EENTRO = 0.01278403
eigenvalues EBANDS = -561.84128581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10223532 eV
energy without entropy = -90.11501935 energy(sigma->0) = -90.10649667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1954268E-03 (-0.3115151E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0462004 magnetization
Broyden mixing:
rms(total) = 0.48006E-03 rms(broyden)= 0.47946E-03
rms(prec ) = 0.63532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.3950 4.1212 2.6900 2.3192 1.8952 1.0854 1.0854 1.0668 1.0668 1.1947
1.1195 1.1195 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.30417462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63233972
PAW double counting = 5718.04198807 -5656.58898951
entropy T*S EENTRO = 0.01278185
eigenvalues EBANDS = -561.82037706
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10243075 eV
energy without entropy = -90.11521260 energy(sigma->0) = -90.10669137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4326344E-04 (-0.4081618E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0461754 magnetization
Broyden mixing:
rms(total) = 0.43492E-03 rms(broyden)= 0.43487E-03
rms(prec ) = 0.54234E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0455
7.8064 4.5903 2.7030 2.2350 2.2350 1.5419 1.1071 1.1071 1.1670 1.1670
1.1525 1.1525 0.9041 0.9072 0.9072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.29903856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63231968
PAW double counting = 5717.76586605 -5656.31271047
entropy T*S EENTRO = 0.01277932
eigenvalues EBANDS = -561.82569083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10247401 eV
energy without entropy = -90.11525333 energy(sigma->0) = -90.10673379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2940263E-04 (-0.5725208E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0462479 magnetization
Broyden mixing:
rms(total) = 0.33808E-03 rms(broyden)= 0.33796E-03
rms(prec ) = 0.42766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.8605 4.6818 2.7109 2.5779 2.2221 1.5800 1.0827 1.0827 1.1161 1.1161
1.0899 1.0899 1.0006 1.0006 0.9271 0.9271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.28723944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63170889
PAW double counting = 5717.01303746 -5655.55968320
entropy T*S EENTRO = 0.01278012
eigenvalues EBANDS = -561.83710806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10250342 eV
energy without entropy = -90.11528354 energy(sigma->0) = -90.10676346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7190213E-05 (-0.1511359E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0462479 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1037.28884961
-Hartree energ DENC = -3008.28648355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63164689
PAW double counting = 5716.86119080 -5655.40782279
entropy T*S EENTRO = 0.01278318
eigenvalues EBANDS = -561.83782594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10251061 eV
energy without entropy = -90.11529378 energy(sigma->0) = -90.10677166
--------------------------------------------------------------------------------------------------------
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 -79.5822 2 -79.4358 3 -79.7896 4 -79.8707 5 -93.1158
6 -92.9949 7 -93.1262 8 -92.5549 9 -39.7059 10 -39.6827
11 -39.4679 12 -39.4945 13 -39.7816 14 -39.7114 15 -39.5001
16 -39.2111 17 -39.4499 18 -44.1452
E-fermi : -5.5964 XC(G=0): -2.6196 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.662 -16.739 -0.044 -0.018 0.012 0.056 0.023 -0.015
-16.739 20.538 0.056 0.023 -0.016 -0.071 -0.029 0.020
-0.044 0.056 -10.238 0.019 -0.046 12.644 -0.026 0.061
-0.018 0.023 0.019 -10.230 0.061 -0.026 12.633 -0.081
0.012 -0.016 -0.046 0.061 -10.313 0.061 -0.081 12.745
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.153 0.064 -0.042 0.062 0.026 -0.017
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0.153 0.144 2.286 -0.040 0.088 0.295 -0.027 0.062
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-0.017 -0.008 0.062 -0.083 0.398 0.018 -0.023 0.073
------------------------ 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 -29.04399 1205.51489 -139.18419 -35.92282 -131.98196 -676.34769
Hartree 735.23179 1592.16608 680.88457 -16.81068 -70.74124 -492.18741
E(xc) -204.40280 -203.57999 -204.56394 -0.07457 -0.24654 -0.45037
Local -1291.10665 -3343.17215 -1136.79670 44.55515 192.25400 1158.92604
n-local 14.93596 17.20814 16.17193 -1.15228 -0.09866 1.50187
augment 7.73780 6.01772 8.11422 0.68438 0.59950 0.11371
Kinetic 757.23284 714.48016 766.43868 9.27538 9.97925 6.83071
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8819945 -3.8321045 -1.4023812 0.5545553 -0.2356409 -1.6131411
in kB -3.0152890 -6.1397109 -2.2468634 0.8884960 -0.3775385 -2.5845381
external PRESSURE = -3.8006211 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
-----------------------------------------------------------------------------------------------
-.534E+02 0.190E+03 0.640E+02 0.584E+02 -.208E+03 -.715E+02 -.501E+01 0.182E+02 0.739E+01 0.422E-04 0.370E-04 -.173E-03
-.500E+02 -.370E+02 0.134E+03 0.365E+02 0.342E+02 -.141E+03 0.134E+02 0.275E+01 0.655E+01 -.890E-04 0.233E-03 -.257E-03
0.604E+02 0.757E+02 -.177E+03 -.539E+02 -.825E+02 0.193E+03 -.660E+01 0.681E+01 -.163E+02 -.181E-03 -.288E-04 0.297E-03
0.324E+02 -.138E+03 -.563E+01 -.240E+00 0.126E+03 -.379E+01 -.323E+02 0.120E+02 0.950E+01 0.142E-03 0.110E-03 0.211E-03
0.112E+03 0.148E+03 -.450E+01 -.114E+03 -.150E+03 0.385E+01 0.225E+01 0.234E+01 0.595E+00 -.490E-03 0.766E-04 0.379E-03
-.168E+03 0.609E+02 0.432E+02 0.172E+03 -.616E+02 -.437E+02 -.378E+01 0.743E+00 0.427E+00 0.147E-03 0.711E-03 -.313E-03
0.103E+03 -.669E+02 -.145E+03 -.105E+03 0.694E+02 0.147E+03 0.180E+01 -.240E+01 -.155E+01 -.680E-04 -.135E-03 0.129E-03
-.549E+02 -.146E+03 0.582E+02 0.576E+02 0.151E+03 -.599E+02 -.258E+01 -.488E+01 0.160E+01 -.820E-04 -.341E-03 -.813E-05
0.841E+01 0.438E+02 -.250E+02 -.832E+01 -.465E+02 0.268E+02 -.997E-01 0.275E+01 -.168E+01 -.686E-04 -.623E-04 0.731E-05
0.452E+02 0.161E+02 0.273E+02 -.478E+02 -.161E+02 -.294E+02 0.251E+01 -.526E-01 0.195E+01 -.314E-04 -.783E-05 0.189E-04
-.309E+02 0.227E+02 0.402E+02 0.322E+02 -.239E+02 -.427E+02 -.125E+01 0.129E+01 0.261E+01 0.218E-04 0.243E-04 0.278E-05
-.465E+02 0.437E+01 -.270E+02 0.485E+02 -.409E+01 0.292E+02 -.209E+01 -.237E+00 -.227E+01 0.403E-04 0.364E-04 -.327E-04
0.511E+02 -.110E+02 -.128E+02 -.543E+02 0.113E+02 0.129E+02 0.312E+01 -.368E+00 0.131E+00 -.257E-04 0.114E-05 0.449E-04
-.829E+01 -.196E+02 -.488E+02 0.963E+01 0.205E+02 0.517E+02 -.142E+01 -.104E+01 -.271E+01 -.368E-04 0.428E-04 0.328E-04
0.201E+02 -.376E+02 0.211E+02 -.225E+02 0.391E+02 -.214E+02 0.240E+01 -.175E+01 0.131E+00 0.747E-04 -.854E-05 0.292E-05
-.211E+02 -.210E+02 0.389E+02 0.226E+02 0.217E+02 -.417E+02 -.123E+01 -.635E+00 0.276E+01 -.377E-04 -.225E-04 0.490E-04
-.332E+02 -.285E+02 -.224E+02 0.349E+02 0.295E+02 0.247E+02 -.159E+01 -.104E+01 -.244E+01 -.966E-04 -.298E-04 -.747E-04
0.623E+02 -.836E+02 0.313E+02 -.665E+02 0.897E+02 -.343E+02 0.434E+01 -.625E+01 0.309E+01 0.460E-05 0.528E-04 0.168E-04
-----------------------------------------------------------------------------------------------
0.282E+02 -.283E+02 -.980E+01 0.142E-13 -.142E-13 -.284E-13 -.282E+02 0.283E+02 0.981E+01 -.733E-03 0.689E-03 0.333E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66488 2.37286 4.90703 0.010263 0.092829 -0.089192
5.22755 4.88377 4.05032 -0.041778 -0.041201 -0.076843
3.18060 3.54805 6.80719 -0.024117 0.016514 0.113530
3.39621 6.02408 5.76906 -0.190838 0.212922 0.080984
3.27244 2.28022 5.76552 0.131686 0.007581 -0.057032
5.84590 3.41246 4.41634 0.013786 0.016709 -0.074750
2.77931 5.11949 7.00919 -0.126643 0.052724 0.105854
5.32180 6.53437 4.00844 0.098679 0.075703 -0.069848
3.30978 1.01848 6.54151 -0.013047 -0.026686 0.092120
2.09980 2.30861 4.85446 -0.044906 0.016191 -0.090839
6.43816 2.80864 3.19047 0.011348 0.036351 0.038819
6.85736 3.53510 5.51477 -0.083201 0.044242 -0.084824
1.30257 5.29754 6.95966 -0.101785 -0.044829 0.180071
3.41518 5.58472 8.26414 -0.079396 -0.090908 0.157092
4.07650 7.36541 3.96552 -0.039390 -0.223337 -0.184494
5.94226 6.84232 2.69056 0.298322 0.056918 -0.005388
6.11182 7.02992 5.17352 0.104463 -0.006283 -0.106106
2.85874 6.75914 5.42288 0.076553 -0.195439 0.070846
-----------------------------------------------------------------------------------
total drift: -0.006087 -0.020921 0.012460
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1025106061 eV
energy without entropy= -90.1152937823 energy(sigma->0) = -90.10677166
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.215
2 1.231 2.978 0.005 4.214
3 1.235 2.978 0.005 4.219
4 1.246 2.955 0.010 4.211
5 0.673 0.961 0.309 1.943
6 0.669 0.951 0.307 1.927
7 0.676 0.969 0.305 1.949
8 0.681 0.962 0.207 1.850
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.678
User time (sec): 157.906
System time (sec): 0.772
Elapsed time (sec): 158.914
Maximum memory used (kb): 888928.
Average memory used (kb): N/A
Minor page faults: 159165
Major page faults: 0
Voluntary context switches: 3815