iterations/neb0_image09_iter183_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 05:01:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.64
3 0.323 0.349 0.678- 7 1.64 5 1.65
4 0.375 0.578 0.543- 7 1.64 8 1.65
5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.605 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.355 0.568 0.798- 7 1.49
15 0.319 0.905 0.426- 18 0.75
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.474- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471984090 0.216447960 0.494083820
0.568035630 0.452315270 0.400987980
0.323231840 0.349296480 0.677961590
0.374534660 0.578228850 0.542942430
0.333565070 0.215509830 0.582337430
0.605499270 0.298248600 0.444500870
0.299201390 0.511937440 0.672928000
0.510444050 0.597522430 0.452162940
0.335761840 0.097148580 0.671525610
0.218274860 0.212762080 0.488105500
0.659497890 0.229141610 0.324792150
0.704511430 0.302305480 0.555970480
0.153971640 0.540789430 0.659184680
0.355451120 0.568322280 0.798428410
0.318915860 0.904660540 0.425606710
0.474198940 0.676132610 0.331804660
0.614793940 0.665596370 0.533870860
0.288212590 0.856152100 0.473863580
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)
0.47198409 0.21644796 0.49408382
0.56803563 0.45231527 0.40098798
0.32323184 0.34929648 0.67796159
0.37453466 0.57822885 0.54294243
0.33356507 0.21550983 0.58233743
0.60549927 0.29824860 0.44450087
0.29920139 0.51193744 0.67292800
0.51044405 0.59752243 0.45216294
0.33576184 0.09714858 0.67152561
0.21827486 0.21276208 0.48810550
0.65949789 0.22914161 0.32479215
0.70451143 0.30230548 0.55597048
0.15397164 0.54078943 0.65918468
0.35545112 0.56832228 0.79842841
0.31891586 0.90466054 0.42560671
0.47419894 0.67613261 0.33180466
0.61479394 0.66559637 0.53387086
0.28821259 0.85615210 0.47386358
position of ions in cartesian coordinates (Angst):
4.71984090 2.16447960 4.94083820
5.68035630 4.52315270 4.00987980
3.23231840 3.49296480 6.77961590
3.74534660 5.78228850 5.42942430
3.33565070 2.15509830 5.82337430
6.05499270 2.98248600 4.44500870
2.99201390 5.11937440 6.72928000
5.10444050 5.97522430 4.52162940
3.35761840 0.97148580 6.71525610
2.18274860 2.12762080 4.88105500
6.59497890 2.29141610 3.24792150
7.04511430 3.02305480 5.55970480
1.53971640 5.40789430 6.59184680
3.55451120 5.68322280 7.98428410
3.18915860 9.04660540 4.25606710
4.74198940 6.76132610 3.31804660
6.14793940 6.65596370 5.33870860
2.88212590 8.56152100 4.73863580
--------------------------------------------------------------------------------------------------------
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 4058 (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) : 0.3741990E+03 (-0.1428181E+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 = 1068.72928637
-Hartree energ DENC = -2860.11250067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05957114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01941771
eigenvalues EBANDS = -267.22160037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.19899217 eV
energy without entropy = 374.17957446 energy(sigma->0) = 374.19251960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709633E+03 (-0.3582226E+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 = 1068.72928637
-Hartree energ DENC = -2860.11250067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05957114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146249
eigenvalues EBANDS = -638.16695897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23567834 eV
energy without entropy = 3.23421585 energy(sigma->0) = 3.23519085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9996733E+02 (-0.9963630E+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 = 1068.72928637
-Hartree energ DENC = -2860.11250067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05957114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452919
eigenvalues EBANDS = -738.14735689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73165287 eV
energy without entropy = -96.74618207 energy(sigma->0) = -96.73649594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4531498E+01 (-0.4521053E+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 = 1068.72928637
-Hartree energ DENC = -2860.11250067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05957114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01824393
eigenvalues EBANDS = -742.68256957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26315081 eV
energy without entropy = -101.28139475 energy(sigma->0) = -101.26923213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8878133E-01 (-0.8874078E-01)
number of electron 49.9999969 magnetization
augmentation part 2.7004311 magnetization
Broyden mixing:
rms(total) = 0.22702E+01 rms(broyden)= 0.22693E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -2860.11250067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05957114
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788136
eigenvalues EBANDS = -742.77098834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35193215 eV
energy without entropy = -101.36981351 energy(sigma->0) = -101.35789260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8670791E+01 (-0.3094978E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1314482 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -2962.09028748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90258527
PAW double counting = 3156.62532035 -3095.01779974
entropy T*S EENTRO = 0.01773135
eigenvalues EBANDS = -637.48312888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68114158 eV
energy without entropy = -92.69887292 energy(sigma->0) = -92.68705203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8711117E+00 (-0.1718814E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0458735 magnetization
Broyden mixing:
rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00
rms(prec ) = 0.58329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1120 1.4412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -2988.41437920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08487064
PAW double counting = 4873.62071732 -4812.13782457
entropy T*S EENTRO = 0.01556556
eigenvalues EBANDS = -612.34341715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81002984 eV
energy without entropy = -91.82559539 energy(sigma->0) = -91.81521835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760471E+00 (-0.5450884E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0645954 magnetization
Broyden mixing:
rms(total) = 0.16267E+00 rms(broyden)= 0.16266E+00
rms(prec ) = 0.22148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1944 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3004.06443079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39306071
PAW double counting = 5644.97829816 -5583.50801905
entropy T*S EENTRO = 0.01422879
eigenvalues EBANDS = -597.61155808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43398270 eV
energy without entropy = -91.44821149 energy(sigma->0) = -91.43872563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8120885E-01 (-0.1309782E-01)
number of electron 49.9999972 magnetization
augmentation part 2.0668040 magnetization
Broyden mixing:
rms(total) = 0.42368E-01 rms(broyden)= 0.42347E-01
rms(prec ) = 0.85141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
2.4326 1.0963 1.0963 1.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3019.77658004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39610607
PAW double counting = 5946.02867837 -5884.61145670
entropy T*S EENTRO = 0.01419477
eigenvalues EBANDS = -582.76815388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35277385 eV
energy without entropy = -91.36696862 energy(sigma->0) = -91.35750544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8277474E-02 (-0.4416276E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0562816 magnetization
Broyden mixing:
rms(total) = 0.29898E-01 rms(broyden)= 0.29886E-01
rms(prec ) = 0.52821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
2.4695 2.4695 0.9467 1.1571 1.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3029.57916855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78094706
PAW double counting = 5958.19554424 -5896.79341139
entropy T*S EENTRO = 0.01454967
eigenvalues EBANDS = -573.32739497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34449637 eV
energy without entropy = -91.35904604 energy(sigma->0) = -91.34934626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4341295E-02 (-0.1165337E-02)
number of electron 49.9999972 magnetization
augmentation part 2.0630020 magnetization
Broyden mixing:
rms(total) = 0.13088E-01 rms(broyden)= 0.13080E-01
rms(prec ) = 0.29171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.7991 1.9314 1.9314 0.9511 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3030.83776344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69500197
PAW double counting = 5881.17036073 -5819.72302171
entropy T*S EENTRO = 0.01449299
eigenvalues EBANDS = -572.03234578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34883767 eV
energy without entropy = -91.36333066 energy(sigma->0) = -91.35366867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3227363E-02 (-0.2888265E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0637689 magnetization
Broyden mixing:
rms(total) = 0.11109E-01 rms(broyden)= 0.11108E-01
rms(prec ) = 0.19259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7672
3.5427 2.5495 1.9948 0.9937 0.9937 1.1480 1.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3033.82822452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79011952
PAW double counting = 5895.32857866 -5833.87679393
entropy T*S EENTRO = 0.01444938
eigenvalues EBANDS = -569.14463170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35206503 eV
energy without entropy = -91.36651441 energy(sigma->0) = -91.35688149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3574606E-02 (-0.1328126E-03)
number of electron 49.9999972 magnetization
augmentation part 2.0615416 magnetization
Broyden mixing:
rms(total) = 0.42503E-02 rms(broyden)= 0.42476E-02
rms(prec ) = 0.87992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8377
4.3304 2.5489 2.1473 1.3295 0.9446 1.0646 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3035.39283687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80383648
PAW double counting = 5895.64139374 -5834.19036411
entropy T*S EENTRO = 0.01449586
eigenvalues EBANDS = -567.59660230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35563964 eV
energy without entropy = -91.37013550 energy(sigma->0) = -91.36047159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3132618E-02 (-0.5883225E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0608851 magnetization
Broyden mixing:
rms(total) = 0.35591E-02 rms(broyden)= 0.35568E-02
rms(prec ) = 0.57869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
5.3660 2.6587 2.2943 1.4628 0.9245 1.1075 1.1075 1.0759 1.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.03327742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81212363
PAW double counting = 5902.18060743 -5840.73093019
entropy T*S EENTRO = 0.01452990
eigenvalues EBANDS = -566.96626315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35877226 eV
energy without entropy = -91.37330215 energy(sigma->0) = -91.36361556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1551231E-02 (-0.1459282E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0605239 magnetization
Broyden mixing:
rms(total) = 0.33179E-02 rms(broyden)= 0.33175E-02
rms(prec ) = 0.47081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
6.2740 2.8482 2.3578 1.9697 1.1925 1.1925 0.9532 0.9532 1.1062 1.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.23098687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81576180
PAW double counting = 5903.36582672 -5841.91755892
entropy T*S EENTRO = 0.01451105
eigenvalues EBANDS = -566.77231483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36032349 eV
energy without entropy = -91.37483454 energy(sigma->0) = -91.36516050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1366237E-02 (-0.3211304E-04)
number of electron 49.9999972 magnetization
augmentation part 2.0617059 magnetization
Broyden mixing:
rms(total) = 0.18162E-02 rms(broyden)= 0.18138E-02
rms(prec ) = 0.25681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
6.8832 3.2440 2.5517 1.9996 1.1600 1.1600 1.2228 0.9497 0.9497 1.0719
1.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.09223159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80169209
PAW double counting = 5896.68486197 -5835.23384615
entropy T*S EENTRO = 0.01448729
eigenvalues EBANDS = -566.90109090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36168972 eV
energy without entropy = -91.37617701 energy(sigma->0) = -91.36651882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3704436E-03 (-0.7098696E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0617108 magnetization
Broyden mixing:
rms(total) = 0.12349E-02 rms(broyden)= 0.12343E-02
rms(prec ) = 0.16233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
7.0649 3.4794 2.6228 2.2113 1.6618 1.1044 1.1044 1.1168 1.1168 0.9266
0.9266 0.8303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.10717291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80232196
PAW double counting = 5897.95067301 -5836.50023252
entropy T*S EENTRO = 0.01450648
eigenvalues EBANDS = -566.88659375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36206017 eV
energy without entropy = -91.37656665 energy(sigma->0) = -91.36689566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2338004E-03 (-0.3681821E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0615851 magnetization
Broyden mixing:
rms(total) = 0.99593E-03 rms(broyden)= 0.99565E-03
rms(prec ) = 0.12412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0466
7.3353 4.1932 2.6924 2.4037 1.8349 1.1641 1.1641 1.0831 1.0831 0.9210
0.8889 0.9212 0.9212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.07803626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80115800
PAW double counting = 5897.57718447 -5836.12675303
entropy T*S EENTRO = 0.01450824
eigenvalues EBANDS = -566.91479294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36229397 eV
energy without entropy = -91.37680221 energy(sigma->0) = -91.36713005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6598081E-04 (-0.8963292E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0614168 magnetization
Broyden mixing:
rms(total) = 0.45997E-03 rms(broyden)= 0.45980E-03
rms(prec ) = 0.60456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.5599 4.3483 2.7237 2.4073 1.8795 1.0298 1.0298 1.1813 1.1813 1.1208
1.1208 0.9626 0.9626 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.08290808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80175366
PAW double counting = 5898.30632313 -5836.85616316
entropy T*S EENTRO = 0.01450541
eigenvalues EBANDS = -566.91030847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36235995 eV
energy without entropy = -91.37686536 energy(sigma->0) = -91.36719509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3249313E-04 (-0.1059650E-05)
number of electron 49.9999972 magnetization
augmentation part 2.0614248 magnetization
Broyden mixing:
rms(total) = 0.26839E-03 rms(broyden)= 0.26775E-03
rms(prec ) = 0.36000E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0132
7.7690 4.5667 2.6249 2.6249 1.8466 1.0036 1.0036 1.4364 1.1492 1.1492
1.1474 1.1474 0.9289 0.9289 0.8710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.08145204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80182113
PAW double counting = 5898.32472179 -5836.87453246
entropy T*S EENTRO = 0.01449990
eigenvalues EBANDS = -566.91188833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36239244 eV
energy without entropy = -91.37689234 energy(sigma->0) = -91.36722574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1397548E-04 (-0.2778063E-06)
number of electron 49.9999972 magnetization
augmentation part 2.0614027 magnetization
Broyden mixing:
rms(total) = 0.29020E-03 rms(broyden)= 0.29017E-03
rms(prec ) = 0.36795E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9877
7.8668 4.6169 2.6565 2.6565 1.8563 1.8563 1.0369 1.0369 1.1684 1.1684
1.0920 1.0920 0.9277 0.9277 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.08321786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80193441
PAW double counting = 5898.51250184 -5837.06241683
entropy T*S EENTRO = 0.01450131
eigenvalues EBANDS = -566.91014686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36240642 eV
energy without entropy = -91.37690773 energy(sigma->0) = -91.36724019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5638656E-05 (-0.8875533E-07)
number of electron 49.9999972 magnetization
augmentation part 2.0614027 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.72928637
-Hartree energ DENC = -3036.08254560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80188810
PAW double counting = 5898.57338443 -5837.12329520
entropy T*S EENTRO = 0.01450238
eigenvalues EBANDS = -566.91078372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36241206 eV
energy without entropy = -91.37691444 energy(sigma->0) = -91.36724618
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.7122 3 -79.7231 4 -79.7591 5 -93.1383
6 -93.1426 7 -93.1626 8 -93.1564 9 -39.6844 10 -39.6627
11 -39.6929 12 -39.6391 13 -39.6974 14 -39.6970 15 -40.4292
16 -39.6871 17 -39.6716 18 -40.4341
E-fermi : -5.7237 XC(G=0): -2.5999 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.8022 2.00000
3 -23.7985 2.00000
4 -23.2531 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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--------------------------------------------------------------------------------------------------------
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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-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.018 0.050
-0.019 0.024 0.013 -10.256 0.065 -0.018 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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0.024 -0.030 -0.018 12.669 -0.087 0.024 -15.570 0.117
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.135 0.065 -0.009 0.055 0.026 -0.004
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0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.004 -0.002 0.051 -0.088 0.415 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 109.86882 1220.59939 -261.74104 -40.96960 -45.99749 -738.63843
Hartree 811.81880 1673.11976 551.13911 -35.35979 -28.68141 -476.62618
E(xc) -204.57728 -204.00725 -204.76281 0.03594 -0.10869 -0.67651
Local -1501.15399 -3452.51579 -876.98207 78.02288 70.48404 1189.23813
n-local 14.96609 14.34534 15.09675 -0.36772 0.34784 1.00105
augment 7.63223 6.97099 7.91788 0.00870 0.06347 0.80193
Kinetic 750.83456 731.31885 758.75594 -1.45949 3.87898 24.84909
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0777132 -2.6356597 -3.0431748 -0.0890862 -0.0132499 -0.0509270
in kB -4.9310424 -4.2227943 -4.8757057 -0.1427319 -0.0212287 -0.0815940
external PRESSURE = -4.6765141 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.183E+03 0.579E+02 0.362E+02 -.199E+03 -.656E+02 -.969E+00 0.158E+02 0.768E+01 0.164E-04 0.204E-03 0.176E-03
-.125E+03 -.444E+02 0.166E+03 0.129E+03 0.460E+02 -.185E+03 -.385E+01 -.166E+01 0.188E+02 0.139E-03 0.228E-03 -.571E-03
0.802E+02 0.585E+02 -.191E+03 -.774E+02 -.644E+02 0.210E+03 -.277E+01 0.589E+01 -.197E+02 -.448E-04 0.292E-05 0.641E-03
0.883E+02 -.156E+03 0.156E+02 -.100E+03 0.166E+03 -.236E+02 0.120E+02 -.926E+01 0.800E+01 -.108E-03 0.281E-03 -.171E-04
0.113E+03 0.139E+03 -.178E+02 -.116E+03 -.142E+03 0.177E+02 0.254E+01 0.240E+01 0.996E-01 -.619E-03 0.337E-03 0.756E-03
-.166E+03 0.801E+02 0.403E+02 0.170E+03 -.813E+02 -.401E+02 -.336E+01 0.112E+01 -.990E-01 0.427E-03 0.897E-03 -.392E-03
0.107E+03 -.916E+02 -.130E+03 -.109E+03 0.932E+02 0.133E+03 0.171E+01 -.161E+01 -.228E+01 0.238E-03 -.218E-03 -.139E-03
-.756E+02 -.155E+03 0.576E+02 0.774E+02 0.158E+03 -.584E+02 -.178E+01 -.306E+01 0.750E+00 -.153E-03 -.446E-03 -.136E-05
0.887E+01 0.412E+02 -.308E+02 -.882E+01 -.438E+02 0.327E+02 -.529E-01 0.258E+01 -.194E+01 -.619E-04 -.529E-04 0.820E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.672E-01 0.200E+01 -.801E-04 0.726E-05 0.302E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.598E-04 0.153E-04 -.958E-04
-.455E+02 0.823E+01 -.283E+02 0.476E+02 -.816E+01 0.306E+02 -.209E+01 -.808E-01 -.234E+01 0.690E-04 0.596E-04 0.390E-04
0.508E+02 -.164E+02 -.867E+01 -.539E+02 0.170E+02 0.836E+01 0.311E+01 -.619E+00 0.295E+00 -.143E-04 -.728E-05 0.437E-04
-.592E+01 -.240E+02 -.486E+02 0.713E+01 0.252E+02 0.513E+02 -.121E+01 -.120E+01 -.270E+01 0.147E-04 0.199E-04 0.377E-04
0.114E+01 -.131E+02 0.226E+02 0.941E+00 0.164E+02 -.259E+02 -.207E+01 -.326E+01 0.327E+01 0.302E-04 -.284E-04 0.276E-04
0.285E+01 -.324E+02 0.424E+02 -.365E+01 0.342E+02 -.451E+02 0.795E+00 -.171E+01 0.263E+01 0.131E-04 0.128E-04 -.344E-04
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.273E-04 -.620E-05 0.918E-05
0.205E+02 0.489E+01 -.687E+01 -.226E+02 -.820E+01 0.101E+02 0.208E+01 0.329E+01 -.325E+01 0.481E-04 -.748E-05 0.325E-04
-----------------------------------------------------------------------------------------------
-.312E+01 -.875E+01 -.122E+02 0.995E-13 0.835E-13 0.266E-13 0.311E+01 0.875E+01 0.122E+02 -.541E-04 0.130E-02 0.625E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71984 2.16448 4.94084 0.029665 0.008636 -0.021332
5.68036 4.52315 4.00988 -0.019414 -0.011314 0.013972
3.23232 3.49296 6.77962 0.008601 -0.013758 -0.031705
3.74535 5.78229 5.42942 0.044435 0.024262 -0.049724
3.33565 2.15510 5.82337 -0.002360 0.010427 0.021903
6.05499 2.98249 4.44501 0.009544 -0.021201 0.002905
2.99201 5.11937 6.72928 -0.016292 0.017621 0.028623
5.10444 5.97522 4.52163 -0.019638 -0.002326 0.011793
3.35762 0.97149 6.71526 -0.005663 -0.022261 0.027401
2.18275 2.12762 4.88106 -0.006172 -0.010478 -0.005296
6.59498 2.29142 3.24792 -0.010053 0.000596 0.000407
7.04511 3.02305 5.55970 -0.007036 -0.010843 -0.003458
1.53972 5.40789 6.59185 -0.001468 0.001771 -0.008380
3.55451 5.68322 7.98428 0.009031 0.009844 0.008783
3.18916 9.04661 4.25607 0.011548 0.042247 -0.034045
4.74199 6.76133 3.31805 -0.004120 -0.004090 -0.006672
6.14794 6.65596 5.33871 0.002511 -0.003033 0.019848
2.88213 8.56152 4.73864 -0.023118 -0.016100 0.024978
-----------------------------------------------------------------------------------
total drift: -0.012828 -0.002588 0.010922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3624120565 eV
energy without entropy= -91.3769144357 energy(sigma->0) = -91.36724618
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.976 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.306 1.934
7 0.673 0.957 0.307 1.937
8 0.672 0.955 0.305 1.933
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
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): 157.882
User time (sec): 157.122
System time (sec): 0.760
Elapsed time (sec): 158.020
Maximum memory used (kb): 887316.
Average memory used (kb): N/A
Minor page faults: 167714
Major page faults: 0
Voluntary context switches: 2086