iterations/neb0_image09_iter123_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 02:13:00
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 0.214 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.677- 7 1.65 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.679- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.539 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.884 0.415- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.304 0.853 0.481- 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)
0.471950390 0.214441040 0.494147910
0.561868430 0.452128710 0.400774650
0.327029160 0.353118250 0.676506410
0.369993400 0.582452160 0.540000720
0.335200950 0.216215780 0.585286010
0.603580780 0.299281970 0.444613420
0.297250340 0.514871430 0.670498240
0.508046000 0.598869700 0.451221170
0.338837450 0.100811290 0.678527300
0.217888550 0.210523520 0.493706680
0.658917200 0.231219030 0.324908180
0.702358190 0.307070840 0.556181880
0.151088740 0.538537120 0.656980420
0.351648090 0.574406920 0.795531920
0.322705710 0.883637640 0.415441270
0.475995810 0.677826880 0.329999950
0.612202090 0.664602950 0.535517540
0.303524870 0.852502740 0.481214310
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)
0.47195039 0.21444104 0.49414791
0.56186843 0.45212871 0.40077465
0.32702916 0.35311825 0.67650641
0.36999340 0.58245216 0.54000072
0.33520095 0.21621578 0.58528601
0.60358078 0.29928197 0.44461342
0.29725034 0.51487143 0.67049824
0.50804600 0.59886970 0.45122117
0.33883745 0.10081129 0.67852730
0.21788855 0.21052352 0.49370668
0.65891720 0.23121903 0.32490818
0.70235819 0.30707084 0.55618188
0.15108874 0.53853712 0.65698042
0.35164809 0.57440692 0.79553192
0.32270571 0.88363764 0.41544127
0.47599581 0.67782688 0.32999995
0.61220209 0.66460295 0.53551754
0.30352487 0.85250274 0.48121431
position of ions in cartesian coordinates (Angst):
4.71950390 2.14441040 4.94147910
5.61868430 4.52128710 4.00774650
3.27029160 3.53118250 6.76506410
3.69993400 5.82452160 5.40000720
3.35200950 2.16215780 5.85286010
6.03580780 2.99281970 4.44613420
2.97250340 5.14871430 6.70498240
5.08046000 5.98869700 4.51221170
3.38837450 1.00811290 6.78527300
2.17888550 2.10523520 4.93706680
6.58917200 2.31219030 3.24908180
7.02358190 3.07070840 5.56181880
1.51088740 5.38537120 6.56980420
3.51648090 5.74406920 7.95531920
3.22705710 8.83637640 4.15441270
4.75995810 6.77826880 3.29999950
6.12202090 6.64602950 5.35517540
3.03524870 8.52502740 4.81214310
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1340
Maximum index for augmentation-charges 4067 (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) : 0.3745053E+03 (-0.1428053E+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 = 1075.90848986
-Hartree energ DENC = -2867.41264204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07470596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01890538
eigenvalues EBANDS = -266.80894231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.50533485 eV
energy without entropy = 374.48642947 energy(sigma->0) = 374.49903306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720215E+03 (-0.3597029E+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 = 1075.90848986
-Hartree energ DENC = -2867.41264204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07470596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00384157
eigenvalues EBANDS = -638.81540525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48380809 eV
energy without entropy = 2.47996652 energy(sigma->0) = 2.48252757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9917939E+02 (-0.9884288E+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 = 1075.90848986
-Hartree energ DENC = -2867.41264204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07470596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01444678
eigenvalues EBANDS = -738.00540433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69558577 eV
energy without entropy = -96.71003256 energy(sigma->0) = -96.70040137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4540194E+01 (-0.4530690E+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 = 1075.90848986
-Hartree energ DENC = -2867.41264204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07470596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869452
eigenvalues EBANDS = -742.54984641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23578012 eV
energy without entropy = -101.25447463 energy(sigma->0) = -101.24201162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8951035E-01 (-0.8947172E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6989513 magnetization
Broyden mixing:
rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.27714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -2867.41264204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07470596
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01835939
eigenvalues EBANDS = -742.63902164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32529047 eV
energy without entropy = -101.34364986 energy(sigma->0) = -101.33141027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8654914E+01 (-0.3087648E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1306855 magnetization
Broyden mixing:
rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -2969.37362836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90466387
PAW double counting = 3154.85671549 -3093.24658812
entropy T*S EENTRO = 0.01743410
eigenvalues EBANDS = -637.37261436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67037633 eV
energy without entropy = -92.68781043 energy(sigma->0) = -92.67618770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8661446E+00 (-0.1712221E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0445512 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1131 1.4385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -2995.75252127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08104782
PAW double counting = 4870.20422649 -4808.71880915
entropy T*S EENTRO = 0.01549055
eigenvalues EBANDS = -612.17730725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80423175 eV
energy without entropy = -91.81972231 energy(sigma->0) = -91.80939527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3764592E+00 (-0.5432389E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0634242 magnetization
Broyden mixing:
rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00
rms(prec ) = 0.22252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1946 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3011.41563282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38248438
PAW double counting = 5638.45529741 -5576.98079797
entropy T*S EENTRO = 0.01428487
eigenvalues EBANDS = -597.42704952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42777260 eV
energy without entropy = -91.44205747 energy(sigma->0) = -91.43253422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8238974E-01 (-0.1311729E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0656728 magnetization
Broyden mixing:
rms(total) = 0.42382E-01 rms(broyden)= 0.42361E-01
rms(prec ) = 0.85810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5823
2.4431 1.0966 1.0966 1.6926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3027.23170303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38629042
PAW double counting = 5939.73976191 -5878.31799869
entropy T*S EENTRO = 0.01426511
eigenvalues EBANDS = -582.47963963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34538286 eV
energy without entropy = -91.35964797 energy(sigma->0) = -91.35013789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8803295E-02 (-0.4581055E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0549832 magnetization
Broyden mixing:
rms(total) = 0.30371E-01 rms(broyden)= 0.30359E-01
rms(prec ) = 0.53408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4860 2.4860 0.9532 1.1642 1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3037.23216075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77734520
PAW double counting = 5952.26020447 -5890.85352911
entropy T*S EENTRO = 0.01460722
eigenvalues EBANDS = -572.84668764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33657956 eV
energy without entropy = -91.35118678 energy(sigma->0) = -91.34144863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4477197E-02 (-0.1312119E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0624456 magnetization
Broyden mixing:
rms(total) = 0.14419E-01 rms(broyden)= 0.14410E-01
rms(prec ) = 0.30016E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6633
2.8107 1.9474 1.9474 0.9525 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3038.39803168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67951395
PAW double counting = 5870.28313366 -5808.82831620
entropy T*S EENTRO = 0.01453700
eigenvalues EBANDS = -571.63553454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34105676 eV
energy without entropy = -91.35559376 energy(sigma->0) = -91.34590242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2912983E-02 (-0.2947241E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0626512 magnetization
Broyden mixing:
rms(total) = 0.11071E-01 rms(broyden)= 0.11070E-01
rms(prec ) = 0.19329E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7942
3.6900 2.5678 2.0018 0.9775 1.0247 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3041.47500389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78203405
PAW double counting = 5888.21909115 -5826.76216609
entropy T*S EENTRO = 0.01450150
eigenvalues EBANDS = -568.66606752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34396974 eV
energy without entropy = -91.35847124 energy(sigma->0) = -91.34880357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3818961E-02 (-0.1542714E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0601519 magnetization
Broyden mixing:
rms(total) = 0.45301E-02 rms(broyden)= 0.45268E-02
rms(prec ) = 0.88926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
4.3335 2.5231 2.1902 1.5602 0.9559 1.0376 1.1618 1.1618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.10455968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79735731
PAW double counting = 5888.65708559 -5827.20120287
entropy T*S EENTRO = 0.01454392
eigenvalues EBANDS = -567.05465403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34778870 eV
energy without entropy = -91.36233263 energy(sigma->0) = -91.35263668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3586675E-02 (-0.7079304E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0599356 magnetization
Broyden mixing:
rms(total) = 0.34280E-02 rms(broyden)= 0.34256E-02
rms(prec ) = 0.55156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
5.4251 2.6279 2.3813 1.5379 0.9076 1.0555 1.0555 1.0788 1.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.70664158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80294511
PAW double counting = 5895.40355179 -5833.94863350
entropy T*S EENTRO = 0.01458026
eigenvalues EBANDS = -566.46081852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35137538 eV
energy without entropy = -91.36595564 energy(sigma->0) = -91.35623546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1127002E-02 (-0.1305055E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0594028 magnetization
Broyden mixing:
rms(total) = 0.34905E-02 rms(broyden)= 0.34900E-02
rms(prec ) = 0.48959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
6.0020 2.7273 2.2829 1.8697 1.2484 1.2484 0.9542 0.9542 1.1302 1.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.91161498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80892043
PAW double counting = 5897.20072774 -5835.74754900
entropy T*S EENTRO = 0.01456245
eigenvalues EBANDS = -566.26119008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35250238 eV
energy without entropy = -91.36706483 energy(sigma->0) = -91.35735653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1376632E-02 (-0.3971947E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0605347 magnetization
Broyden mixing:
rms(total) = 0.22245E-02 rms(broyden)= 0.22215E-02
rms(prec ) = 0.30706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
6.8530 3.1912 2.5526 1.9508 1.1541 1.1541 1.1723 0.9774 0.9474 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.74257638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79400963
PAW double counting = 5889.23492890 -5827.77883306
entropy T*S EENTRO = 0.01452510
eigenvalues EBANDS = -566.41957424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35387901 eV
energy without entropy = -91.36840411 energy(sigma->0) = -91.35872071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3080154E-03 (-0.6734680E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0604564 magnetization
Broyden mixing:
rms(total) = 0.12534E-02 rms(broyden)= 0.12530E-02
rms(prec ) = 0.16776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.0024 3.2843 2.5327 2.1007 1.0411 1.0411 1.3820 1.1435 1.1435 0.9278
0.9278 0.8183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.76358696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79474781
PAW double counting = 5891.25534253 -5829.80010897
entropy T*S EENTRO = 0.01454411
eigenvalues EBANDS = -566.39876660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35418703 eV
energy without entropy = -91.36873114 energy(sigma->0) = -91.35903506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2132303E-03 (-0.4143606E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0605381 magnetization
Broyden mixing:
rms(total) = 0.11793E-02 rms(broyden)= 0.11787E-02
rms(prec ) = 0.14860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.2652 3.9207 2.4756 2.4756 1.7505 1.1437 1.1437 1.0567 1.0567 0.9107
0.9107 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.71485423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79202758
PAW double counting = 5890.16138737 -5828.70567820
entropy T*S EENTRO = 0.01454924
eigenvalues EBANDS = -566.44547308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35440026 eV
energy without entropy = -91.36894950 energy(sigma->0) = -91.35925000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1463695E-03 (-0.1629375E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0603300 magnetization
Broyden mixing:
rms(total) = 0.50076E-03 rms(broyden)= 0.50057E-03
rms(prec ) = 0.65426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.5798 4.3076 2.6959 2.4438 1.8879 0.9894 0.9894 1.1566 1.1566 0.9428
1.0056 1.0056 0.9649 0.9649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.72114270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79303061
PAW double counting = 5891.18473111 -5829.72941258
entropy T*S EENTRO = 0.01454998
eigenvalues EBANDS = -566.43994411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35454663 eV
energy without entropy = -91.36909660 energy(sigma->0) = -91.35939662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3720340E-04 (-0.8668786E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0601787 magnetization
Broyden mixing:
rms(total) = 0.19447E-03 rms(broyden)= 0.19394E-03
rms(prec ) = 0.28018E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
7.6776 4.4780 2.6696 2.6696 1.8526 1.5320 0.9830 0.9830 1.1517 1.1517
1.0976 1.0976 0.8977 0.8977 0.8717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.73326365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79399811
PAW double counting = 5891.59029052 -5830.13510473
entropy T*S EENTRO = 0.01454619
eigenvalues EBANDS = -566.42869133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35458383 eV
energy without entropy = -91.36913002 energy(sigma->0) = -91.35943256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.2511862E-04 (-0.4601172E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0602035 magnetization
Broyden mixing:
rms(total) = 0.23404E-03 rms(broyden)= 0.23394E-03
rms(prec ) = 0.29788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0083
7.8588 4.8198 2.7412 2.7412 2.0690 1.8017 0.9860 0.9860 1.1721 1.1721
1.0937 1.0937 0.9193 0.9193 0.9116 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.72467644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79353282
PAW double counting = 5891.37951578 -5829.92416720
entropy T*S EENTRO = 0.01454439
eigenvalues EBANDS = -566.43699935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35460895 eV
energy without entropy = -91.36915334 energy(sigma->0) = -91.35945708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4555813E-05 (-0.9448571E-07)
number of electron 50.0000038 magnetization
augmentation part 2.0602035 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.90848986
-Hartree energ DENC = -3043.72707271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79368479
PAW double counting = 5891.44425722 -5829.98892276
entropy T*S EENTRO = 0.01454524
eigenvalues EBANDS = -566.43474634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35461350 eV
energy without entropy = -91.36915875 energy(sigma->0) = -91.35946192
--------------------------------------------------------------------------------------------------------
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 -79.6911 2 -79.7078 3 -79.7168 4 -79.7326 5 -93.1396
6 -93.1364 7 -93.1472 8 -93.1578 9 -39.6864 10 -39.6598
11 -39.6969 12 -39.6410 13 -39.6882 14 -39.6837 15 -40.3894
16 -39.7007 17 -39.6781 18 -40.3988
E-fermi : -5.7286 XC(G=0): -2.5970 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3180 2.00000
2 -23.7929 2.00000
3 -23.7879 2.00000
4 -23.2401 2.00000
5 -14.2775 2.00000
6 -13.0647 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
13.680 -16.762 -0.041 -0.020 0.002 0.052 0.025 -0.003
-16.762 20.568 0.052 0.026 -0.003 -0.066 -0.032 0.004
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-0.020 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
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0.025 -0.032 -0.017 12.668 -0.087 0.023 -15.569 0.117
-0.003 0.004 0.049 -0.087 12.787 -0.066 0.117 -15.728
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.068 -0.008 0.058 0.028 -0.003
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 84.00423 1243.34711 -251.44496 -66.84367 -58.22869 -731.46422
Hartree 792.78962 1693.93074 557.00627 -51.06352 -38.09029 -473.30388
E(xc) -204.59436 -204.01864 -204.68573 -0.03069 -0.10210 -0.64795
Local -1457.38104 -3497.41360 -890.74415 117.57556 92.35665 1179.73205
n-local 15.10249 14.50172 14.95323 -0.05426 0.28958 0.78125
augment 7.63030 6.97044 7.88387 0.02935 0.06392 0.79097
Kinetic 751.80560 732.57075 756.33833 0.20527 3.56089 24.03835
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1101090 -2.5784179 -3.1600846 -0.1819450 -0.1500401 -0.0734235
in kB -4.9829462 -4.1310828 -5.0630159 -0.2915082 -0.2403909 -0.1176375
external PRESSURE = -4.7256816 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.350E+02 0.187E+03 0.586E+02 0.359E+02 -.204E+03 -.668E+02 -.913E+00 0.168E+02 0.827E+01 0.814E-04 0.287E-03 0.302E-03
-.119E+03 -.416E+02 0.168E+03 0.122E+03 0.426E+02 -.187E+03 -.225E+01 -.104E+01 0.188E+02 0.243E-03 0.224E-03 -.487E-03
0.737E+02 0.554E+02 -.191E+03 -.695E+02 -.604E+02 0.210E+03 -.424E+01 0.500E+01 -.190E+02 -.529E-04 -.777E-04 0.724E-03
0.932E+02 -.156E+03 0.197E+02 -.106E+03 0.167E+03 -.285E+02 0.126E+02 -.100E+02 0.868E+01 -.563E-04 0.266E-03 0.665E-04
0.113E+03 0.141E+03 -.233E+02 -.116E+03 -.143E+03 0.233E+02 0.258E+01 0.228E+01 -.211E-01 -.825E-03 0.487E-03 0.101E-02
-.168E+03 0.780E+02 0.405E+02 0.171E+03 -.790E+02 -.404E+02 -.328E+01 0.995E+00 -.125E+00 0.656E-03 0.903E-03 -.399E-03
0.110E+03 -.894E+02 -.130E+03 -.112E+03 0.911E+02 0.133E+03 0.171E+01 -.172E+01 -.205E+01 0.157E-03 -.517E-03 0.116E-03
-.792E+02 -.153E+03 0.572E+02 0.810E+02 0.156E+03 -.579E+02 -.192E+01 -.290E+01 0.827E+00 0.500E-04 -.298E-03 -.113E-03
0.837E+01 0.405E+02 -.320E+02 -.828E+01 -.430E+02 0.341E+02 -.814E-01 0.250E+01 -.202E+01 -.638E-04 -.334E-04 0.785E-04
0.458E+02 0.164E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.130E+00 0.195E+01 -.806E-04 0.643E-05 0.418E-04
-.298E+02 0.256E+02 0.394E+02 0.310E+02 -.271E+02 -.420E+02 -.120E+01 0.148E+01 0.261E+01 0.642E-04 0.112E-04 -.824E-04
-.458E+02 0.718E+01 -.283E+02 0.479E+02 -.705E+01 0.306E+02 -.208E+01 -.163E+00 -.234E+01 0.717E-04 0.514E-04 0.397E-04
0.513E+02 -.149E+02 -.864E+01 -.545E+02 0.154E+02 0.834E+01 0.313E+01 -.509E+00 0.292E+00 -.170E-04 -.236E-04 0.568E-04
-.512E+01 -.246E+02 -.484E+02 0.629E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.452E-05 -.163E-05 0.428E-04
0.445E+01 -.128E+02 0.278E+02 -.320E+01 0.149E+02 -.321E+02 -.127E+01 -.207E+01 0.440E+01 0.262E-04 -.174E-04 0.395E-04
0.128E+01 -.322E+02 0.428E+02 -.199E+01 0.340E+02 -.454E+02 0.705E+00 -.172E+01 0.266E+01 0.262E-04 0.208E-04 -.355E-04
-.396E+02 -.321E+02 -.191E+02 0.418E+02 0.335E+02 0.209E+02 -.219E+01 -.139E+01 -.177E+01 -.142E-04 0.109E-05 -.971E-06
0.169E+02 -.212E+01 -.120E+02 -.182E+02 0.668E-01 0.164E+02 0.130E+01 0.210E+01 -.439E+01 0.430E-04 0.140E-04 0.198E-05
-----------------------------------------------------------------------------------------------
-.400E+01 -.859E+01 -.141E+02 0.213E-13 0.271E-13 0.604E-13 0.396E+01 0.855E+01 0.141E+02 0.314E-03 0.130E-02 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71950 2.14441 4.94148 -0.005356 -0.006177 0.019025
5.61868 4.52129 4.00775 0.022087 -0.005923 -0.004723
3.27029 3.53118 6.76506 0.007635 -0.001171 0.001667
3.69993 5.82452 5.40001 0.145421 0.063857 -0.136857
3.35201 2.16216 5.85286 0.006677 0.002655 0.007448
6.03581 2.99282 4.44613 0.004029 0.002696 0.000092
2.97250 5.14871 6.70498 -0.045901 -0.043111 0.078227
5.08046 5.98870 4.51221 -0.105345 -0.016324 0.068977
3.38837 1.00811 6.78527 0.008456 -0.008645 0.004226
2.17889 2.10524 4.93707 0.001008 -0.011370 -0.007048
6.58917 2.31219 3.24908 0.002196 -0.001390 0.013616
7.02358 3.07071 5.56182 -0.004219 -0.029359 -0.014399
1.51089 5.38537 6.56980 -0.005024 0.004849 -0.008379
3.51648 5.74407 7.95532 0.006358 -0.009894 -0.005777
3.22706 8.83638 4.15441 -0.021514 0.024118 0.047358
4.75996 6.77827 3.30000 -0.002299 0.010455 0.001201
6.12202 6.64603 5.35518 -0.009640 -0.024040 -0.017823
3.03525 8.52503 4.81214 -0.004570 0.048773 -0.046834
-----------------------------------------------------------------------------------
total drift: -0.041182 -0.036791 -0.007087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3546135037 eV
energy without entropy= -91.3691587474 energy(sigma->0) = -91.35946192
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.934
7 0.673 0.958 0.307 1.938
8 0.672 0.954 0.303 1.930
9 0.152 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 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.391
User time (sec): 157.575
System time (sec): 0.816
Elapsed time (sec): 158.903
Maximum memory used (kb): 887032.
Average memory used (kb): N/A
Minor page faults: 172829
Major page faults: 0
Voluntary context switches: 3850