./iterations/neb0_image09_iter277_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 09:25:57
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 0.473 0.211 0.495- 6 1.64 5 1.65
2 0.571 0.450 0.411- 8 1.64 6 1.65
3 0.323 0.352 0.672- 5 1.64 7 1.65
4 0.374 0.583 0.540- 8 1.64 7 1.65
5 0.333 0.214 0.582- 9 1.49 10 1.49 3 1.64 1 1.65
6 0.607 0.293 0.447- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.300 0.515 0.670- 13 1.48 14 1.48 4 1.65 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.100 0.676- 5 1.49
10 0.219 0.209 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.156 0.546 0.660- 7 1.48
14 0.361 0.568 0.795- 7 1.48
15 0.313 0.919 0.438- 18 0.74
16 0.478 0.670 0.328- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.276 0.860 0.462- 15 0.74
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)
0.472856200 0.210968650 0.494926330
0.571245920 0.449702350 0.411088090
0.322665990 0.351601090 0.671977790
0.373734890 0.582629670 0.539617540
0.333395620 0.214490050 0.582157410
0.606825870 0.293140170 0.447363720
0.300371040 0.514749740 0.670443580
0.512385900 0.596843730 0.452374090
0.334098870 0.099537350 0.676201900
0.218952260 0.208588100 0.486673460
0.658208350 0.229182390 0.324007920
0.707154040 0.289923940 0.557293190
0.155571790 0.545881020 0.660137540
0.360790960 0.567987160 0.795188900
0.312861720 0.918959310 0.437883010
0.478364320 0.669951110 0.328199730
0.614941800 0.668853350 0.533089480
0.275660680 0.859528720 0.462433970
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)
0.47285620 0.21096865 0.49492633
0.57124592 0.44970235 0.41108809
0.32266599 0.35160109 0.67197779
0.37373489 0.58262967 0.53961754
0.33339562 0.21449005 0.58215741
0.60682587 0.29314017 0.44736372
0.30037104 0.51474974 0.67044358
0.51238590 0.59684373 0.45237409
0.33409887 0.09953735 0.67620190
0.21895226 0.20858810 0.48667346
0.65820835 0.22918239 0.32400792
0.70715404 0.28992394 0.55729319
0.15557179 0.54588102 0.66013754
0.36079096 0.56798716 0.79518890
0.31286172 0.91895931 0.43788301
0.47836432 0.66995111 0.32819973
0.61494180 0.66885335 0.53308948
0.27566068 0.85952872 0.46243397
position of ions in cartesian coordinates (Angst):
4.72856200 2.10968650 4.94926330
5.71245920 4.49702350 4.11088090
3.22665990 3.51601090 6.71977790
3.73734890 5.82629670 5.39617540
3.33395620 2.14490050 5.82157410
6.06825870 2.93140170 4.47363720
3.00371040 5.14749740 6.70443580
5.12385900 5.96843730 4.52374090
3.34098870 0.99537350 6.76201900
2.18952260 2.08588100 4.86673460
6.58208350 2.29182390 3.24007920
7.07154040 2.89923940 5.57293190
1.55571790 5.45881020 6.60137540
3.60790960 5.67987160 7.95188900
3.12861720 9.18959310 4.37883010
4.78364320 6.69951110 3.28199730
6.14941800 6.68853350 5.33089480
2.75660680 8.59528720 4.62433970
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4063 (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) : 0.3740926E+03 (-0.1428257E+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 = 1066.61136667
-Hartree energ DENC = -2857.79979354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05273291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02014942
eigenvalues EBANDS = -267.51670810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.09256535 eV
energy without entropy = 374.07241593 energy(sigma->0) = 374.08584887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707918E+03 (-0.3581429E+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 = 1066.61136667
-Hartree energ DENC = -2857.79979354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05273291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145804
eigenvalues EBANDS = -638.28976753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30081454 eV
energy without entropy = 3.29935650 energy(sigma->0) = 3.30032853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001710E+03 (-0.9984733E+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 = 1066.61136667
-Hartree energ DENC = -2857.79979354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05273291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01403819
eigenvalues EBANDS = -738.47332989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.87016767 eV
energy without entropy = -96.88420586 energy(sigma->0) = -96.87484706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4435256E+01 (-0.4424725E+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 = 1066.61136667
-Hartree energ DENC = -2857.79979354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05273291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711400
eigenvalues EBANDS = -742.91166169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30542367 eV
energy without entropy = -101.32253766 energy(sigma->0) = -101.31112833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8596089E-01 (-0.8592383E-01)
number of electron 50.0000111 magnetization
augmentation part 2.7035193 magnetization
Broyden mixing:
rms(total) = 0.22731E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27774E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -2857.79979354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05273291
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01678052
eigenvalues EBANDS = -742.99728911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39138456 eV
energy without entropy = -101.40816508 energy(sigma->0) = -101.39697806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8700443E+01 (-0.3101779E+01)
number of electron 50.0000093 magnetization
augmentation part 2.1340144 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -2959.94663869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91001255
PAW double counting = 3157.60885688 -3096.00609439
entropy T*S EENTRO = 0.01728901
eigenvalues EBANDS = -637.52088490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.69094168 eV
energy without entropy = -92.70823069 energy(sigma->0) = -92.69670468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8788172E+00 (-0.1718573E+00)
number of electron 50.0000092 magnetization
augmentation part 2.0485959 magnetization
Broyden mixing:
rms(total) = 0.47973E+00 rms(broyden)= 0.47967E+00
rms(prec ) = 0.58355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1121 1.4436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -2986.30853696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10107453
PAW double counting = 4874.75394507 -4813.27757819
entropy T*S EENTRO = 0.01506862
eigenvalues EBANDS = -612.34261540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81212447 eV
energy without entropy = -91.82719309 energy(sigma->0) = -91.81714734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3779993E+00 (-0.5484880E-01)
number of electron 50.0000093 magnetization
augmentation part 2.0668174 magnetization
Broyden mixing:
rms(total) = 0.16198E+00 rms(broyden)= 0.16197E+00
rms(prec ) = 0.22072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1922 1.1123 1.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3002.00372172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41751286
PAW double counting = 5648.57100212 -5587.10872701
entropy T*S EENTRO = 0.01375709
eigenvalues EBANDS = -597.57046639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43412520 eV
energy without entropy = -91.44788228 energy(sigma->0) = -91.43871089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8059128E-01 (-0.1313996E-01)
number of electron 50.0000092 magnetization
augmentation part 2.0693169 magnetization
Broyden mixing:
rms(total) = 0.42332E-01 rms(broyden)= 0.42312E-01
rms(prec ) = 0.85043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5838
2.4416 1.0978 1.0978 1.6978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3017.64592037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41813332
PAW double counting = 5946.43678877 -5885.02691100
entropy T*S EENTRO = 0.01373656
eigenvalues EBANDS = -582.79587906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35353391 eV
energy without entropy = -91.36727047 energy(sigma->0) = -91.35811277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8311562E-02 (-0.4584145E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0583571 magnetization
Broyden mixing:
rms(total) = 0.30556E-01 rms(broyden)= 0.30543E-01
rms(prec ) = 0.53098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6499
2.4894 2.4894 0.9476 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3027.62970816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81183900
PAW double counting = 5959.16914287 -5897.77501007
entropy T*S EENTRO = 0.01406872
eigenvalues EBANDS = -573.18207258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34522235 eV
energy without entropy = -91.35929108 energy(sigma->0) = -91.34991193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4689122E-02 (-0.1374731E-02)
number of electron 50.0000092 magnetization
augmentation part 2.0660642 magnetization
Broyden mixing:
rms(total) = 0.14546E-01 rms(broyden)= 0.14537E-01
rms(prec ) = 0.29715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6746
2.8262 1.9897 1.9897 0.9393 1.1513 1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3028.67575932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70996870
PAW double counting = 5877.79285498 -5816.35056682
entropy T*S EENTRO = 0.01401052
eigenvalues EBANDS = -572.08693742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34991147 eV
energy without entropy = -91.36392200 energy(sigma->0) = -91.35458165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3046225E-02 (-0.2971815E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0666762 magnetization
Broyden mixing:
rms(total) = 0.11966E-01 rms(broyden)= 0.11965E-01
rms(prec ) = 0.19747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8074
3.7147 2.5355 2.1059 1.1612 1.1612 0.9456 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3031.68500298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81002581
PAW double counting = 5896.03444035 -5834.58892060
entropy T*S EENTRO = 0.01399797
eigenvalues EBANDS = -569.18401611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35295770 eV
energy without entropy = -91.36695567 energy(sigma->0) = -91.35762369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3704400E-02 (-0.2492942E-03)
number of electron 50.0000092 magnetization
augmentation part 2.0627868 magnetization
Broyden mixing:
rms(total) = 0.49960E-02 rms(broyden)= 0.49897E-02
rms(prec ) = 0.89536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
4.6318 2.5771 2.1520 1.5930 1.1467 1.1467 0.9705 0.9705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.54131734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84058541
PAW double counting = 5901.93745925 -5840.49662335
entropy T*S EENTRO = 0.01406818
eigenvalues EBANDS = -567.35735212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35666210 eV
energy without entropy = -91.37073028 energy(sigma->0) = -91.36135149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3198987E-02 (-0.5871646E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0635818 magnetization
Broyden mixing:
rms(total) = 0.27154E-02 rms(broyden)= 0.27141E-02
rms(prec ) = 0.47406E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9788
5.7742 2.7240 2.3374 1.7148 0.9312 1.0592 1.0592 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.87282294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83195394
PAW double counting = 5902.21509737 -5840.77254921
entropy T*S EENTRO = 0.01408013
eigenvalues EBANDS = -567.02213824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35986109 eV
energy without entropy = -91.37394121 energy(sigma->0) = -91.36455446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1561095E-02 (-0.1224853E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0633834 magnetization
Broyden mixing:
rms(total) = 0.22374E-02 rms(broyden)= 0.22372E-02
rms(prec ) = 0.34156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0333
6.3591 2.7974 2.2146 2.2146 1.1583 1.1583 0.9579 0.9579 1.2920 1.2228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3034.04262029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83519622
PAW double counting = 5902.92147513 -5841.48046051
entropy T*S EENTRO = 0.01407488
eigenvalues EBANDS = -566.85560548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36142218 eV
energy without entropy = -91.37549706 energy(sigma->0) = -91.36611381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1202911E-02 (-0.2392205E-04)
number of electron 50.0000092 magnetization
augmentation part 2.0642530 magnetization
Broyden mixing:
rms(total) = 0.17921E-02 rms(broyden)= 0.17907E-02
rms(prec ) = 0.23984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
6.8590 3.2195 2.5439 2.0134 1.2705 1.1554 1.1554 0.9255 0.9255 1.0417
1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.89064193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82311277
PAW double counting = 5896.80600595 -5835.36259877
entropy T*S EENTRO = 0.01405775
eigenvalues EBANDS = -566.99907873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36262509 eV
energy without entropy = -91.37668284 energy(sigma->0) = -91.36731101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1478295E-03 (-0.1817313E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0641990 magnetization
Broyden mixing:
rms(total) = 0.13056E-02 rms(broyden)= 0.13055E-02
rms(prec ) = 0.17135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0430
7.1393 3.4311 2.5862 2.0844 1.6267 1.3058 1.3058 1.1466 1.1466 0.9462
0.9462 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.93289096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82522758
PAW double counting = 5898.60880947 -5837.16607412
entropy T*S EENTRO = 0.01406702
eigenvalues EBANDS = -566.95842977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36277292 eV
energy without entropy = -91.37683994 energy(sigma->0) = -91.36746193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.2460131E-03 (-0.8336024E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0638253 magnetization
Broyden mixing:
rms(total) = 0.11760E-02 rms(broyden)= 0.11749E-02
rms(prec ) = 0.15245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.3907 4.1412 2.5846 2.4480 1.8049 1.1393 1.1393 1.0518 1.0518 0.9250
0.9250 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.92921689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82569095
PAW double counting = 5899.45102946 -5838.00872387
entropy T*S EENTRO = 0.01407981
eigenvalues EBANDS = -566.96239627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36301894 eV
energy without entropy = -91.37709875 energy(sigma->0) = -91.36771221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4137856E-04 (-0.1065239E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0638781 magnetization
Broyden mixing:
rms(total) = 0.56701E-03 rms(broyden)= 0.56694E-03
rms(prec ) = 0.72253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.5819 4.3121 2.6394 2.4565 1.8830 1.0260 1.0260 1.1664 1.1664 1.0696
1.0696 0.9541 0.9541 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.90554066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82454588
PAW double counting = 5898.94621341 -5837.50364941
entropy T*S EENTRO = 0.01407169
eigenvalues EBANDS = -566.98521909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36306031 eV
energy without entropy = -91.37713201 energy(sigma->0) = -91.36775088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.3189516E-04 (-0.1624523E-05)
number of electron 50.0000092 magnetization
augmentation part 2.0637956 magnetization
Broyden mixing:
rms(total) = 0.29775E-03 rms(broyden)= 0.29691E-03
rms(prec ) = 0.39373E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9982
7.7218 4.5300 2.5908 2.5908 1.7976 1.5709 0.9780 0.9780 1.1375 1.1375
1.1023 1.1023 0.9313 0.9313 0.8733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.91522885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82531701
PAW double counting = 5899.46066631 -5838.01826700
entropy T*S EENTRO = 0.01406805
eigenvalues EBANDS = -566.97616561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36309221 eV
energy without entropy = -91.37716026 energy(sigma->0) = -91.36778156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2096589E-04 (-0.4872580E-06)
number of electron 50.0000092 magnetization
augmentation part 2.0638236 magnetization
Broyden mixing:
rms(total) = 0.42465E-03 rms(broyden)= 0.42458E-03
rms(prec ) = 0.53905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0305
7.9276 4.9455 2.9675 2.6534 1.9985 1.9985 0.9615 0.9615 1.1607 1.1607
1.1022 1.1022 0.9345 0.9345 0.8400 0.8400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.91081813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82506455
PAW double counting = 5899.47587370 -5838.03343417
entropy T*S EENTRO = 0.01406706
eigenvalues EBANDS = -566.98038405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36311317 eV
energy without entropy = -91.37718023 energy(sigma->0) = -91.36780219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.4765132E-05 (-0.9275152E-07)
number of electron 50.0000092 magnetization
augmentation part 2.0638236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.61136667
-Hartree energ DENC = -3033.91128044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82508984
PAW double counting = 5899.56430083 -5838.12186904
entropy T*S EENTRO = 0.01406901
eigenvalues EBANDS = -566.97994602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36311794 eV
energy without entropy = -91.37718695 energy(sigma->0) = -91.36780761
--------------------------------------------------------------------------------------------------------
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 -79.7062 2 -79.7219 3 -79.7440 4 -79.7297 5 -93.1483
6 -93.1513 7 -93.1811 8 -93.1265 9 -39.6699 10 -39.6460
11 -39.6929 12 -39.6588 13 -39.7401 14 -39.7187 15 -40.4562
16 -39.6719 17 -39.6383 18 -40.4559
E-fermi : -5.7046 XC(G=0): -2.6020 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.8003 2.00000
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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 0.052 0.024 -0.003 -0.066 -0.030 0.003
-0.041 0.052 -10.251 0.011 -0.036 12.663 -0.015 0.048
-0.019 0.024 0.011 -10.255 0.064 -0.015 12.668 -0.085
0.002 -0.003 -0.036 0.064 -10.351 0.048 -0.085 12.797
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0.024 -0.030 -0.015 12.668 -0.085 0.020 -15.569 0.114
-0.003 0.003 0.048 -0.085 12.797 -0.064 0.114 -15.742
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.143 0.064 -0.007 0.058 0.026 -0.003
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0.143 0.133 2.259 -0.027 0.070 0.276 -0.016 0.049
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-0.003 -0.001 0.049 -0.086 0.416 0.014 -0.024 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 143.43290 1258.65412 -335.47774 -45.14068 -35.01300 -722.61391
Hartree 836.35685 1697.71023 499.84668 -37.60107 -23.68891 -467.34303
E(xc) -204.58109 -203.93712 -204.91278 0.05358 -0.06763 -0.64207
Local -1558.13922 -3511.83110 -756.22673 84.95772 56.18594 1165.10838
n-local 14.91387 13.58439 15.42745 -0.47038 0.18227 0.94013
augment 7.61451 6.95702 8.01827 0.01467 0.04794 0.77958
Kinetic 749.88485 728.53765 762.89231 -1.72850 2.55146 23.61142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9842700 -2.7917486 -2.8994904 0.0853279 0.1980777 -0.1594859
in kB -4.7813297 -4.4728763 -4.6454978 0.1367104 0.3173555 -0.2555246
external PRESSURE = -4.6332346 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.184E+03 0.575E+02 0.354E+02 -.201E+03 -.652E+02 -.919E+00 0.167E+02 0.777E+01 0.571E-04 0.892E-03 0.507E-03
-.132E+03 -.428E+02 0.150E+03 0.137E+03 0.441E+02 -.165E+03 -.466E+01 -.145E+01 0.156E+02 0.375E-03 0.239E-03 -.644E-03
0.849E+02 0.536E+02 -.183E+03 -.826E+02 -.586E+02 0.201E+03 -.231E+01 0.508E+01 -.181E+02 -.965E-04 -.834E-04 0.702E-03
0.922E+02 -.159E+03 0.214E+02 -.105E+03 0.170E+03 -.301E+02 0.129E+02 -.105E+02 0.876E+01 0.220E-03 -.676E-04 0.139E-03
0.114E+03 0.138E+03 -.200E+02 -.116E+03 -.140E+03 0.200E+02 0.261E+01 0.226E+01 -.827E-01 -.142E-02 0.634E-03 0.138E-02
-.165E+03 0.799E+02 0.420E+02 0.168E+03 -.814E+02 -.421E+02 -.340E+01 0.163E+01 0.306E-01 0.108E-02 0.196E-02 -.720E-03
0.105E+03 -.906E+02 -.132E+03 -.107E+03 0.925E+02 0.134E+03 0.163E+01 -.188E+01 -.244E+01 0.778E-04 -.702E-03 0.288E-03
-.776E+02 -.153E+03 0.618E+02 0.792E+02 0.156E+03 -.626E+02 -.154E+01 -.297E+01 0.805E+00 0.534E-03 -.954E-03 -.408E-03
0.932E+01 0.402E+02 -.324E+02 -.930E+01 -.426E+02 0.344E+02 -.187E-01 0.249E+01 -.203E+01 -.100E-03 -.209E-04 0.118E-03
0.450E+02 0.155E+02 0.267E+02 -.474E+02 -.157E+02 -.287E+02 0.241E+01 0.132E+00 0.202E+01 -.118E-03 0.305E-04 0.606E-04
-.287E+02 0.248E+02 0.407E+02 0.298E+02 -.263E+02 -.435E+02 -.112E+01 0.139E+01 0.270E+01 0.899E-04 0.832E-04 -.111E-03
-.452E+02 0.999E+01 -.279E+02 0.474E+02 -.100E+02 0.302E+02 -.213E+01 0.777E-01 -.233E+01 0.823E-04 0.114E-03 0.193E-04
0.504E+02 -.168E+02 -.969E+01 -.536E+02 0.175E+02 0.946E+01 0.313E+01 -.676E+00 0.227E+00 -.280E-04 -.385E-04 0.721E-04
-.719E+01 -.233E+02 -.490E+02 0.850E+01 0.245E+02 0.517E+02 -.130E+01 -.114E+01 -.269E+01 0.104E-04 -.154E-04 0.660E-04
-.362E+00 -.133E+02 0.160E+02 0.309E+01 0.177E+02 -.178E+02 -.259E+01 -.411E+01 0.172E+01 -.644E-06 -.503E-04 0.187E-04
0.214E+01 -.312E+02 0.439E+02 -.289E+01 0.328E+02 -.467E+02 0.756E+00 -.160E+01 0.272E+01 0.621E-04 -.244E-04 -.589E-04
-.387E+02 -.333E+02 -.179E+02 0.408E+02 0.348E+02 0.196E+02 -.217E+01 -.153E+01 -.170E+01 0.319E-05 -.439E-04 -.229E-04
0.228E+02 0.925E+01 0.364E+00 -.255E+02 -.136E+02 0.143E+01 0.259E+01 0.415E+01 -.170E+01 0.308E-04 0.610E-05 0.209E-04
-----------------------------------------------------------------------------------------------
-.392E+01 -.813E+01 -.113E+02 0.107E-12 0.639E-13 -.333E-14 0.390E+01 0.813E+01 0.113E+02 0.858E-03 0.196E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72856 2.10969 4.94926 -0.062648 0.028405 0.036137
5.71246 4.49702 4.11088 0.044624 -0.194541 -0.005452
3.22666 3.51601 6.71978 -0.006610 0.127924 0.026257
3.73735 5.82630 5.39618 -0.058881 -0.048665 0.092220
3.33396 2.14490 5.82157 -0.003326 -0.071136 -0.048748
6.06826 2.93140 4.47364 -0.030616 0.114882 -0.031856
3.00371 5.14750 6.70444 0.079446 -0.044790 -0.099201
5.12386 5.96844 4.52374 0.010540 0.076625 0.047692
3.34099 0.99537 6.76202 -0.002481 0.010390 -0.011332
2.18952 2.08588 4.86673 0.028392 -0.015720 0.023372
6.58208 2.29182 3.24008 0.008992 -0.030568 -0.037879
7.07154 2.89924 5.57293 0.019688 0.016841 0.025169
1.55572 5.45881 6.60138 -0.033558 -0.003505 0.002511
3.60791 5.67987 7.95189 0.004493 0.019923 0.041691
3.12862 9.18959 4.37883 0.143222 0.235738 -0.112940
4.78364 6.69951 3.28200 0.011051 0.013674 -0.059916
6.14942 6.68853 5.33089 -0.009641 -0.003515 0.015689
2.75661 8.59529 4.62434 -0.142687 -0.231962 0.096585
-----------------------------------------------------------------------------------
total drift: -0.016953 -0.000375 0.007048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3631179399 eV
energy without entropy= -91.3771869462 energy(sigma->0) = -91.36780761
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.234 2.978 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.973 0.005 4.214
5 0.672 0.955 0.306 1.933
6 0.671 0.955 0.306 1.933
7 0.673 0.955 0.304 1.932
8 0.672 0.958 0.309 1.940
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 157.937
User time (sec): 157.109
System time (sec): 0.828
Elapsed time (sec): 158.113
Maximum memory used (kb): 890996.
Average memory used (kb): N/A
Minor page faults: 174462
Major page faults: 0
Voluntary context switches: 2556