iterations/neb0_image09_iter243_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 07:50:44
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 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.65
3 0.323 0.350 0.676- 5 1.65 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.331- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.859 0.467- 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)
0.472571090 0.215018360 0.494200650
0.570306880 0.451154120 0.405187840
0.322521020 0.349660780 0.675600180
0.375405660 0.579641570 0.542721820
0.333337690 0.215023750 0.581674320
0.606548430 0.295799820 0.445585450
0.300578240 0.512822050 0.672540260
0.511837950 0.596957140 0.452411280
0.334087520 0.096963990 0.671709030
0.219029180 0.210776360 0.486141600
0.659002800 0.228482390 0.324361300
0.705844780 0.295680470 0.556543270
0.155815890 0.543673960 0.659493480
0.358436790 0.567005150 0.798259460
0.315391840 0.915413230 0.433407180
0.474957820 0.673092940 0.330517090
0.614911710 0.666773590 0.534035650
0.279500840 0.858578270 0.466667760
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)
0.47257109 0.21501836 0.49420065
0.57030688 0.45115412 0.40518784
0.32252102 0.34966078 0.67560018
0.37540566 0.57964157 0.54272182
0.33333769 0.21502375 0.58167432
0.60654843 0.29579982 0.44558545
0.30057824 0.51282205 0.67254026
0.51183795 0.59695714 0.45241128
0.33408752 0.09696399 0.67170903
0.21902918 0.21077636 0.48614160
0.65900280 0.22848239 0.32436130
0.70584478 0.29568047 0.55654327
0.15581589 0.54367396 0.65949348
0.35843679 0.56700515 0.79825946
0.31539184 0.91541323 0.43340718
0.47495782 0.67309294 0.33051709
0.61491171 0.66677359 0.53403565
0.27950084 0.85857827 0.46666776
position of ions in cartesian coordinates (Angst):
4.72571090 2.15018360 4.94200650
5.70306880 4.51154120 4.05187840
3.22521020 3.49660780 6.75600180
3.75405660 5.79641570 5.42721820
3.33337690 2.15023750 5.81674320
6.06548430 2.95799820 4.45585450
3.00578240 5.12822050 6.72540260
5.11837950 5.96957140 4.52411280
3.34087520 0.96963990 6.71709030
2.19029180 2.10776360 4.86141600
6.59002800 2.28482390 3.24361300
7.05844780 2.95680470 5.56543270
1.55815890 5.43673960 6.59493480
3.58436790 5.67005150 7.98259460
3.15391840 9.15413230 4.33407180
4.74957820 6.73092940 3.30517090
6.14911710 6.66773590 5.34035650
2.79500840 8.58578270 4.66667760
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4066 (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) : 0.3742263E+03 (-0.1428261E+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 = 1067.97181926
-Hartree energ DENC = -2859.10158846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06196909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02016281
eigenvalues EBANDS = -267.45086081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.22631988 eV
energy without entropy = 374.20615708 energy(sigma->0) = 374.21959895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709082E+03 (-0.3582930E+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 = 1067.97181926
-Hartree energ DENC = -2859.10158846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06196909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145972
eigenvalues EBANDS = -638.34035530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31812229 eV
energy without entropy = 3.31666258 energy(sigma->0) = 3.31763572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000778E+03 (-0.9974891E+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 = 1067.97181926
-Hartree energ DENC = -2859.10158846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06196909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439489
eigenvalues EBANDS = -738.43110858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75969581 eV
energy without entropy = -96.77409070 energy(sigma->0) = -96.76449411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4527076E+01 (-0.4516477E+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 = 1067.97181926
-Hartree energ DENC = -2859.10158846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06196909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777488
eigenvalues EBANDS = -742.96156419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28677143 eV
energy without entropy = -101.30454631 energy(sigma->0) = -101.29269639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8857808E-01 (-0.8853908E-01)
number of electron 49.9999903 magnetization
augmentation part 2.7027200 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22722E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -2859.10158846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06196909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742444
eigenvalues EBANDS = -743.04979183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37534951 eV
energy without entropy = -101.39277395 energy(sigma->0) = -101.38115765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690213E+01 (-0.3098322E+01)
number of electron 49.9999915 magnetization
augmentation part 2.1337107 magnetization
Broyden mixing:
rms(total) = 0.11919E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -2961.21975621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91270390
PAW double counting = 3159.75359813 -3098.15057690
entropy T*S EENTRO = 0.01777049
eigenvalues EBANDS = -637.60584676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68513689 eV
energy without entropy = -92.70290738 energy(sigma->0) = -92.69106039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8735832E+00 (-0.1718778E+00)
number of electron 49.9999916 magnetization
augmentation part 2.0479523 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1129 1.4419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -2987.64504399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10212658
PAW double counting = 4881.04534637 -4819.56910461
entropy T*S EENTRO = 0.01553895
eigenvalues EBANDS = -612.36738748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81155372 eV
energy without entropy = -91.82709268 energy(sigma->0) = -91.81673337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3765874E+00 (-0.5441683E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0664971 magnetization
Broyden mixing:
rms(total) = 0.16245E+00 rms(broyden)= 0.16244E+00
rms(prec ) = 0.22115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1943 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3003.28187291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41181172
PAW double counting = 5655.07859278 -5593.61588647
entropy T*S EENTRO = 0.01414996
eigenvalues EBANDS = -597.64873188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43496634 eV
energy without entropy = -91.44911630 energy(sigma->0) = -91.43968299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8071343E-01 (-0.1325195E-01)
number of electron 49.9999917 magnetization
augmentation part 2.0689048 magnetization
Broyden mixing:
rms(total) = 0.42282E-01 rms(broyden)= 0.42261E-01
rms(prec ) = 0.84924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5741
2.4268 1.0976 1.0976 1.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3018.95827496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41453113
PAW double counting = 5956.39089620 -5894.98098319
entropy T*S EENTRO = 0.01412638
eigenvalues EBANDS = -582.84151893
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35425291 eV
energy without entropy = -91.36837929 energy(sigma->0) = -91.35896171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8054561E-02 (-0.4413054E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0582184 magnetization
Broyden mixing:
rms(total) = 0.30030E-01 rms(broyden)= 0.30018E-01
rms(prec ) = 0.52886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6401
2.4697 2.4697 0.9454 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3028.71819071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79858563
PAW double counting = 5968.74689600 -5907.35236799
entropy T*S EENTRO = 0.01449967
eigenvalues EBANDS = -573.44259141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34619835 eV
energy without entropy = -91.36069802 energy(sigma->0) = -91.35103157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4320391E-02 (-0.1180750E-02)
number of electron 49.9999917 magnetization
augmentation part 2.0650696 magnetization
Broyden mixing:
rms(total) = 0.13067E-01 rms(broyden)= 0.13059E-01
rms(prec ) = 0.29122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.7929 1.9217 1.9217 0.9499 1.1630 1.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3029.97940229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71420595
PAW double counting = 5893.13894364 -5831.69900628
entropy T*S EENTRO = 0.01443977
eigenvalues EBANDS = -572.14666999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35051874 eV
energy without entropy = -91.36495851 energy(sigma->0) = -91.35533200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3237213E-02 (-0.2812524E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0656741 magnetization
Broyden mixing:
rms(total) = 0.10715E-01 rms(broyden)= 0.10714E-01
rms(prec ) = 0.18970E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7654
3.5372 2.5363 2.0154 0.9868 0.9868 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3032.96986610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81037341
PAW double counting = 5907.30954431 -5845.86589765
entropy T*S EENTRO = 0.01440636
eigenvalues EBANDS = -569.25928676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35375596 eV
energy without entropy = -91.36816232 energy(sigma->0) = -91.35855808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3487581E-02 (-0.1263629E-03)
number of electron 49.9999917 magnetization
augmentation part 2.0636849 magnetization
Broyden mixing:
rms(total) = 0.43257E-02 rms(broyden)= 0.43234E-02
rms(prec ) = 0.88783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8399
4.2570 2.5309 2.1582 1.4257 0.9465 1.0634 1.1689 1.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3034.52885265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82324280
PAW double counting = 5906.32590235 -5844.88262602
entropy T*S EENTRO = 0.01445581
eigenvalues EBANDS = -567.71633629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35724354 eV
energy without entropy = -91.37169934 energy(sigma->0) = -91.36206214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3365414E-02 (-0.7314523E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0629376 magnetization
Broyden mixing:
rms(total) = 0.36512E-02 rms(broyden)= 0.36485E-02
rms(prec ) = 0.58417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8872
5.3603 2.6540 2.2664 1.4331 0.9257 1.1073 1.1073 1.0653 1.0653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.19238802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83083955
PAW double counting = 5912.80305530 -5851.36159122
entropy T*S EENTRO = 0.01449748
eigenvalues EBANDS = -567.06199250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36060895 eV
energy without entropy = -91.37510643 energy(sigma->0) = -91.36544144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1180579E-02 (-0.1286692E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0626187 magnetization
Broyden mixing:
rms(total) = 0.32724E-02 rms(broyden)= 0.32720E-02
rms(prec ) = 0.47425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
6.1522 2.8083 2.3471 1.9160 1.1815 1.1815 0.9562 0.9562 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.33974077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83364636
PAW double counting = 5913.73824978 -5852.29767218
entropy T*S EENTRO = 0.01447818
eigenvalues EBANDS = -566.91772136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36178953 eV
energy without entropy = -91.37626771 energy(sigma->0) = -91.36661559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1491495E-02 (-0.3336413E-04)
number of electron 49.9999917 magnetization
augmentation part 2.0637280 magnetization
Broyden mixing:
rms(total) = 0.17087E-02 rms(broyden)= 0.17061E-02
rms(prec ) = 0.24916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0315
6.9261 3.2572 2.5588 2.0069 1.2581 1.1574 1.1574 0.9490 0.9490 1.0634
1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.22422022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82091071
PAW double counting = 5907.96963011 -5846.52647567
entropy T*S EENTRO = 0.01445332
eigenvalues EBANDS = -567.02454973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36328103 eV
energy without entropy = -91.37773435 energy(sigma->0) = -91.36809880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4172389E-03 (-0.6194740E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0637800 magnetization
Broyden mixing:
rms(total) = 0.12186E-02 rms(broyden)= 0.12182E-02
rms(prec ) = 0.15931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.0701 3.5185 2.6136 2.2624 1.6674 1.0727 1.0727 1.1208 1.1208 0.9067
0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.23185739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82075073
PAW double counting = 5908.72727452 -5847.28458268
entropy T*S EENTRO = 0.01446820
eigenvalues EBANDS = -567.01672210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36369826 eV
energy without entropy = -91.37816646 energy(sigma->0) = -91.36852100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2420256E-03 (-0.3936903E-05)
number of electron 49.9999917 magnetization
augmentation part 2.0636426 magnetization
Broyden mixing:
rms(total) = 0.86767E-03 rms(broyden)= 0.86729E-03
rms(prec ) = 0.10715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0523
7.3423 4.1945 2.6535 2.4451 1.7922 0.9795 0.9795 1.1614 1.1614 1.0807
1.0807 0.9208 0.8878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.20407176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81958695
PAW double counting = 5908.41440156 -5846.97171639
entropy T*S EENTRO = 0.01447151
eigenvalues EBANDS = -567.04358261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36394029 eV
energy without entropy = -91.37841180 energy(sigma->0) = -91.36876413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6239980E-04 (-0.8170113E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0634676 magnetization
Broyden mixing:
rms(total) = 0.40222E-03 rms(broyden)= 0.40203E-03
rms(prec ) = 0.53775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0433
7.5889 4.3957 2.7302 2.4163 1.8907 1.0401 1.0401 1.1784 1.1784 1.1241
1.1241 0.9741 0.9741 0.9515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.21450292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82049547
PAW double counting = 5909.33480926 -5847.89250295
entropy T*S EENTRO = 0.01447121
eigenvalues EBANDS = -567.03374322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36400269 eV
energy without entropy = -91.37847390 energy(sigma->0) = -91.36882643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2980431E-04 (-0.5713491E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0634287 magnetization
Broyden mixing:
rms(total) = 0.15254E-03 rms(broyden)= 0.15210E-03
rms(prec ) = 0.22417E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0457
7.8159 4.6137 2.6677 2.6677 1.9127 1.6937 1.0255 1.0255 1.1462 1.1462
1.1104 1.1104 0.9229 0.9229 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.21589435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82079515
PAW double counting = 5909.40826488 -5847.96598509
entropy T*S EENTRO = 0.01446718
eigenvalues EBANDS = -567.03265073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36403249 eV
energy without entropy = -91.37849967 energy(sigma->0) = -91.36885489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1610976E-04 (-0.2926350E-06)
number of electron 49.9999917 magnetization
augmentation part 2.0634398 magnetization
Broyden mixing:
rms(total) = 0.23296E-03 rms(broyden)= 0.23291E-03
rms(prec ) = 0.29176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0402
7.9377 4.7751 2.7651 2.7651 2.1316 1.8100 1.0588 1.0588 1.1373 1.1373
1.0811 1.0811 0.9255 0.9255 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.21145736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82055808
PAW double counting = 5909.39589155 -5847.95360096
entropy T*S EENTRO = 0.01446642
eigenvalues EBANDS = -567.03687679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36404860 eV
energy without entropy = -91.37851502 energy(sigma->0) = -91.36887074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3711993E-05 (-0.6126768E-07)
number of electron 49.9999917 magnetization
augmentation part 2.0634398 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.97181926
-Hartree energ DENC = -3035.21114965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82053862
PAW double counting = 5909.41427265 -5847.97195985
entropy T*S EENTRO = 0.01446705
eigenvalues EBANDS = -567.03719159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36405232 eV
energy without entropy = -91.37851936 energy(sigma->0) = -91.36887466
--------------------------------------------------------------------------------------------------------
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 -79.7070 2 -79.7197 3 -79.7329 4 -79.7482 5 -93.1471
6 -93.1392 7 -93.1635 8 -93.1473 9 -39.6746 10 -39.6493
11 -39.6925 12 -39.6510 13 -39.6987 14 -39.7058 15 -40.4242
16 -39.6822 17 -39.6663 18 -40.4268
E-fermi : -5.7152 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -23.8063 2.00000
3 -23.8007 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
13.683 -16.766 -0.039 -0.018 0.002 0.049 0.023 -0.002
-16.766 20.574 0.049 0.024 -0.002 -0.062 -0.030 0.003
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.049
-0.018 0.024 0.013 -10.255 0.064 -0.017 12.668 -0.086
0.002 -0.002 -0.037 0.064 -10.351 0.049 -0.086 12.796
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0.023 -0.030 -0.017 12.668 -0.086 0.022 -15.569 0.116
-0.002 0.003 0.049 -0.086 12.796 -0.066 0.116 -15.741
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.136 0.063 -0.005 0.055 0.025 -0.002
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-0.002 -0.001 0.050 -0.087 0.417 0.014 -0.025 0.079
------------------------ 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 127.01979 1233.44136 -292.49145 -36.48665 -36.94364 -733.57733
Hartree 824.50233 1680.50537 530.20246 -32.79285 -23.64419 -473.68908
E(xc) -204.58363 -203.97836 -204.85470 0.05593 -0.08666 -0.66323
Local -1530.26037 -3471.00092 -827.70104 71.68219 57.30904 1181.66179
n-local 14.86803 13.96196 15.38468 -0.43641 0.30930 1.00825
augment 7.63537 6.97445 7.96726 0.00580 0.04975 0.79319
Kinetic 750.43105 729.78122 760.99780 -1.93241 3.08119 24.28451
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8543747 -2.7818671 -2.9619285 0.0955956 0.0748059 -0.1819020
in kB -4.5732145 -4.4570444 -4.7455348 0.1531611 0.1198523 -0.2914392
external PRESSURE = -4.5919312 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.183E+03 0.574E+02 0.348E+02 -.199E+03 -.649E+02 -.771E+00 0.158E+02 0.761E+01 0.380E-04 0.219E-03 0.251E-03
-.129E+03 -.443E+02 0.159E+03 0.133E+03 0.458E+02 -.177E+03 -.430E+01 -.154E+01 0.175E+02 0.119E-03 0.201E-03 -.387E-03
0.837E+02 0.570E+02 -.187E+03 -.814E+02 -.626E+02 0.206E+03 -.224E+01 0.559E+01 -.191E+02 -.561E-04 -.318E-04 0.564E-03
0.883E+02 -.158E+03 0.167E+02 -.100E+03 0.168E+03 -.249E+02 0.121E+02 -.984E+01 0.815E+01 -.503E-04 0.259E-03 0.339E-04
0.113E+03 0.139E+03 -.179E+02 -.116E+03 -.141E+03 0.178E+02 0.266E+01 0.236E+01 0.862E-01 -.715E-03 0.281E-03 0.761E-03
-.166E+03 0.800E+02 0.414E+02 0.170E+03 -.815E+02 -.413E+02 -.321E+01 0.152E+01 -.151E+00 0.577E-03 0.754E-03 -.341E-03
0.106E+03 -.910E+02 -.132E+03 -.107E+03 0.928E+02 0.134E+03 0.167E+01 -.184E+01 -.217E+01 0.171E-03 -.215E-03 -.486E-04
-.759E+02 -.155E+03 0.601E+02 0.775E+02 0.158E+03 -.607E+02 -.168E+01 -.297E+01 0.647E+00 -.105E-03 -.260E-03 -.830E-06
0.928E+01 0.408E+02 -.310E+02 -.925E+01 -.434E+02 0.330E+02 -.158E-01 0.256E+01 -.195E+01 -.553E-04 -.420E-04 0.678E-04
0.451E+02 0.154E+02 0.270E+02 -.475E+02 -.155E+02 -.290E+02 0.242E+01 0.103E+00 0.203E+01 -.689E-04 0.660E-06 0.303E-04
-.290E+02 0.257E+02 0.400E+02 0.301E+02 -.271E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.533E-04 0.444E-05 -.737E-04
-.453E+02 0.926E+01 -.282E+02 0.475E+02 -.925E+01 0.305E+02 -.211E+01 0.135E-01 -.235E+01 0.625E-04 0.394E-04 0.331E-04
0.506E+02 -.169E+02 -.896E+01 -.538E+02 0.175E+02 0.868E+01 0.311E+01 -.666E+00 0.287E+00 -.488E-06 -.714E-05 0.413E-04
-.649E+01 -.235E+02 -.488E+02 0.774E+01 0.246E+02 0.515E+02 -.124E+01 -.116E+01 -.271E+01 0.880E-05 0.117E-04 0.315E-04
-.810E-01 -.131E+02 0.183E+02 0.252E+01 0.169E+02 -.206E+02 -.242E+01 -.382E+01 0.226E+01 0.926E-05 -.482E-04 0.324E-04
0.304E+01 -.319E+02 0.430E+02 -.383E+01 0.336E+02 -.456E+02 0.813E+00 -.166E+01 0.265E+01 0.112E-04 0.157E-04 -.213E-04
-.389E+02 -.331E+02 -.183E+02 0.411E+02 0.346E+02 0.201E+02 -.219E+01 -.149E+01 -.173E+01 -.317E-04 0.136E-05 0.204E-05
0.221E+02 0.810E+01 -.225E+01 -.246E+02 -.120E+02 0.451E+01 0.243E+01 0.385E+01 -.224E+01 0.508E-04 0.108E-04 0.167E-04
-----------------------------------------------------------------------------------------------
-.390E+01 -.834E+01 -.115E+02 -.782E-13 0.163E-12 0.185E-12 0.389E+01 0.832E+01 0.115E+02 0.185E-04 0.119E-02 0.993E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72571 2.15018 4.94201 -0.124441 -0.059370 0.056074
5.70307 4.51154 4.05188 0.032412 -0.098957 -0.003161
3.22521 3.49661 6.75600 0.001151 0.049463 -0.003375
3.75406 5.79642 5.42722 0.039381 0.009349 -0.053487
3.33338 2.15024 5.81674 0.014629 -0.044677 -0.031231
6.06548 2.95800 4.45585 0.023699 0.075785 -0.038824
3.00578 5.12822 6.72540 -0.026857 -0.049034 0.021073
5.11838 5.96957 4.52411 -0.048755 0.043323 0.025926
3.34088 0.96964 6.71709 0.013658 0.023598 0.011770
2.19029 2.10776 4.86142 0.004333 0.008883 0.010169
6.59003 2.28482 3.24361 0.006226 -0.005640 -0.025959
7.05845 2.95680 5.56543 0.027358 0.019589 0.016667
1.55816 5.43674 6.59493 -0.022832 -0.002736 0.013717
3.58437 5.67005 7.98259 0.007299 0.009212 0.013663
3.15392 9.15413 4.33407 0.016778 0.036960 -0.033540
4.74958 6.73093 3.30517 0.027185 -0.007349 -0.000894
6.14912 6.66774 5.34036 0.029375 0.018900 0.003134
2.79501 8.58578 4.66668 -0.020598 -0.027298 0.018277
-----------------------------------------------------------------------------------
total drift: -0.010211 -0.013137 0.014467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3640523154 eV
energy without entropy= -91.3785193631 energy(sigma->0) = -91.36887466
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.235 2.975 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.308 1.937
7 0.673 0.957 0.306 1.937
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.157 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 158.731
User time (sec): 157.983
System time (sec): 0.748
Elapsed time (sec): 158.861
Maximum memory used (kb): 886644.
Average memory used (kb): N/A
Minor page faults: 154306
Major page faults: 0
Voluntary context switches: 2503