./iterations/neb0_image08_iter271_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 09:09:07
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 0.474 0.217 0.494- 6 1.64 5 1.64
2 0.588 0.455 0.427- 8 1.64 6 1.64
3 0.315 0.352 0.670- 5 1.65 7 1.65
4 0.365 0.574 0.523- 7 1.64 8 1.65
5 0.333 0.216 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.613 0.295 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.661- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.508 0.597 0.445- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.335 0.100 0.672- 5 1.49
10 0.221 0.207 0.479- 5 1.50
11 0.664 0.234 0.327- 6 1.49
12 0.711 0.278 0.565- 6 1.49
13 0.154 0.551 0.659- 7 1.48
14 0.368 0.572 0.780- 7 1.49
15 0.314 0.917 0.475- 18 0.75
16 0.475 0.651 0.311- 8 1.48
17 0.595 0.688 0.522- 8 1.48
18 0.280 0.852 0.489- 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)
0.473770640 0.216778180 0.493540200
0.587715830 0.454532320 0.427227050
0.315331280 0.352018990 0.669634590
0.364886910 0.574251340 0.523427140
0.332854480 0.216144180 0.578371760
0.612855970 0.294616850 0.453460520
0.298131960 0.515957030 0.661455200
0.508319390 0.596558680 0.444506490
0.334619250 0.100412190 0.672156960
0.221342120 0.207023700 0.479079920
0.663544050 0.234431570 0.327223000
0.710922530 0.277705150 0.564733850
0.153880760 0.550683600 0.658945520
0.367909640 0.572327030 0.779960760
0.314470950 0.917222450 0.475239140
0.474685010 0.651020430 0.311225050
0.594828900 0.688495390 0.522264930
0.280016510 0.852338780 0.488605660
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)
0.47377064 0.21677818 0.49354020
0.58771583 0.45453232 0.42722705
0.31533128 0.35201899 0.66963459
0.36488691 0.57425134 0.52342714
0.33285448 0.21614418 0.57837176
0.61285597 0.29461685 0.45346052
0.29813196 0.51595703 0.66145520
0.50831939 0.59655868 0.44450649
0.33461925 0.10041219 0.67215696
0.22134212 0.20702370 0.47907992
0.66354405 0.23443157 0.32722300
0.71092253 0.27770515 0.56473385
0.15388076 0.55068360 0.65894552
0.36790964 0.57232703 0.77996076
0.31447095 0.91722245 0.47523914
0.47468501 0.65102043 0.31122505
0.59482890 0.68849539 0.52226493
0.28001651 0.85233878 0.48860566
position of ions in cartesian coordinates (Angst):
4.73770640 2.16778180 4.93540200
5.87715830 4.54532320 4.27227050
3.15331280 3.52018990 6.69634590
3.64886910 5.74251340 5.23427140
3.32854480 2.16144180 5.78371760
6.12855970 2.94616850 4.53460520
2.98131960 5.15957030 6.61455200
5.08319390 5.96558680 4.44506490
3.34619250 1.00412190 6.72156960
2.21342120 2.07023700 4.79079920
6.63544050 2.34431570 3.27223000
7.10922530 2.77705150 5.64733850
1.53880760 5.50683600 6.58945520
3.67909640 5.72327030 7.79960760
3.14470950 9.17222450 4.75239140
4.74685010 6.51020430 3.11225050
5.94828900 6.88495390 5.22264930
2.80016510 8.52338780 4.88605660
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4062 (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) : 0.3741134E+03 (-0.1428262E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2866.40781292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07085285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160719
eigenvalues EBANDS = -267.28161580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.11340523 eV
energy without entropy = 374.11179804 energy(sigma->0) = 374.11286950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708641E+03 (-0.3594017E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2866.40781292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07085285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00857464
eigenvalues EBANDS = -638.15267222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24931626 eV
energy without entropy = 3.24074162 energy(sigma->0) = 3.24645805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9988988E+02 (-0.9957935E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2866.40781292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07085285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01418268
eigenvalues EBANDS = -738.04816004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64056352 eV
energy without entropy = -96.65474620 energy(sigma->0) = -96.64529108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4595296E+01 (-0.4583036E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2866.40781292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07085285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01684803
eigenvalues EBANDS = -742.64612171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23585984 eV
energy without entropy = -101.25270787 energy(sigma->0) = -101.24147585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9054336E-01 (-0.9049684E-01)
number of electron 49.9999868 magnetization
augmentation part 2.7017628 magnetization
Broyden mixing:
rms(total) = 0.22700E+01 rms(broyden)= 0.22691E+01
rms(prec ) = 0.27732E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2866.40781292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07085285
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01657664
eigenvalues EBANDS = -742.73639368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32640319 eV
energy without entropy = -101.34297984 energy(sigma->0) = -101.33192874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8670423E+01 (-0.3092345E+01)
number of electron 49.9999889 magnetization
augmentation part 2.1322545 magnetization
Broyden mixing:
rms(total) = 0.11876E+01 rms(broyden)= 0.11873E+01
rms(prec ) = 0.13198E+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 = 1075.00555592
-Hartree energ DENC = -2968.23005832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91307981
PAW double counting = 3155.47461776 -3093.86671420
entropy T*S EENTRO = 0.01880821
eigenvalues EBANDS = -637.60642011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65597974 eV
energy without entropy = -92.67478794 energy(sigma->0) = -92.66224914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8668186E+00 (-0.1699021E+00)
number of electron 49.9999891 magnetization
augmentation part 2.0475406 magnetization
Broyden mixing:
rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
1.1111 1.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -2994.44133359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09097727
PAW double counting = 4865.33977553 -4803.85749758
entropy T*S EENTRO = 0.01626705
eigenvalues EBANDS = -612.57805692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78916112 eV
energy without entropy = -91.80542817 energy(sigma->0) = -91.79458347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3748571E+00 (-0.5452935E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0655971 magnetization
Broyden mixing:
rms(total) = 0.16112E+00 rms(broyden)= 0.16111E+00
rms(prec ) = 0.21934E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1913 1.1132 1.1132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3010.09290360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40636253
PAW double counting = 5642.05150111 -5580.58267790
entropy T*S EENTRO = 0.01440116
eigenvalues EBANDS = -597.85169445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41430404 eV
energy without entropy = -91.42870520 energy(sigma->0) = -91.41910442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7926366E-01 (-0.1300738E-01)
number of electron 49.9999890 magnetization
augmentation part 2.0681836 magnetization
Broyden mixing:
rms(total) = 0.42060E-01 rms(broyden)= 0.42039E-01
rms(prec ) = 0.84360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
2.4598 1.0993 1.0993 1.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3025.60500912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39809180
PAW double counting = 5935.83949633 -5874.42290687
entropy T*S EENTRO = 0.01423754
eigenvalues EBANDS = -583.19965717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33504038 eV
energy without entropy = -91.34927792 energy(sigma->0) = -91.33978623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.8170471E-02 (-0.4614736E-02)
number of electron 49.9999890 magnetization
augmentation part 2.0571710 magnetization
Broyden mixing:
rms(total) = 0.30636E-01 rms(broyden)= 0.30624E-01
rms(prec ) = 0.52829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6645
2.5110 2.5110 0.9562 1.1721 1.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3035.63409831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79645785
PAW double counting = 5950.65287132 -5889.25232248
entropy T*S EENTRO = 0.01463757
eigenvalues EBANDS = -573.54512297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32686991 eV
energy without entropy = -91.34150748 energy(sigma->0) = -91.33174910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5046590E-02 (-0.1526498E-02)
number of electron 49.9999890 magnetization
augmentation part 2.0655848 magnetization
Broyden mixing:
rms(total) = 0.16006E-01 rms(broyden)= 0.15996E-01
rms(prec ) = 0.30396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
2.8723 2.0257 2.0257 0.9413 1.1511 1.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3036.55814736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68281646
PAW double counting = 5863.50708976 -5802.05609585
entropy T*S EENTRO = 0.01458697
eigenvalues EBANDS = -572.56287360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33191650 eV
energy without entropy = -91.34650347 energy(sigma->0) = -91.33677882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2818522E-02 (-0.3081628E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0653896 magnetization
Broyden mixing:
rms(total) = 0.11226E-01 rms(broyden)= 0.11226E-01
rms(prec ) = 0.18928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
3.8632 2.5240 2.1586 1.1695 1.1695 0.9333 1.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3039.70018803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79604905
PAW double counting = 5888.56298649 -5827.11196139
entropy T*S EENTRO = 0.01455526
eigenvalues EBANDS = -569.53688352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33473502 eV
energy without entropy = -91.34929028 energy(sigma->0) = -91.33958677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3812255E-02 (-0.2869822E-03)
number of electron 49.9999890 magnetization
augmentation part 2.0611921 magnetization
Broyden mixing:
rms(total) = 0.60658E-02 rms(broyden)= 0.60595E-02
rms(prec ) = 0.96976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
4.4874 2.5824 2.1104 1.5916 1.1479 1.1479 0.9700 0.9700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.58041911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82583291
PAW double counting = 5893.75719235 -5832.31102298
entropy T*S EENTRO = 0.01463459
eigenvalues EBANDS = -567.68547215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33854728 eV
energy without entropy = -91.35318186 energy(sigma->0) = -91.34342547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3195996E-02 (-0.9796640E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0632340 magnetization
Broyden mixing:
rms(total) = 0.28123E-02 rms(broyden)= 0.28097E-02
rms(prec ) = 0.48599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9814
5.7514 2.7107 2.4058 1.7629 1.1181 1.1181 0.9225 1.0215 1.0215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.62936787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80379879
PAW double counting = 5890.35996368 -5828.90940087
entropy T*S EENTRO = 0.01467249
eigenvalues EBANDS = -567.62211660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34174327 eV
energy without entropy = -91.35641576 energy(sigma->0) = -91.34663410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1337901E-02 (-0.1734887E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0628474 magnetization
Broyden mixing:
rms(total) = 0.16882E-02 rms(broyden)= 0.16878E-02
rms(prec ) = 0.29676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
6.1812 2.7741 2.1676 2.1676 0.9571 0.9571 1.1689 1.1689 1.1408 1.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.92288206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81383677
PAW double counting = 5893.92475923 -5832.47694122
entropy T*S EENTRO = 0.01466475
eigenvalues EBANDS = -567.33722576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308117 eV
energy without entropy = -91.35774592 energy(sigma->0) = -91.34796942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1063144E-02 (-0.1520995E-04)
number of electron 49.9999890 magnetization
augmentation part 2.0629810 magnetization
Broyden mixing:
rms(total) = 0.10860E-02 rms(broyden)= 0.10850E-02
rms(prec ) = 0.17475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
6.9592 3.3260 2.5531 2.0021 1.4744 1.1499 1.1499 0.9516 0.9516 1.0208
1.0208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.81807279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80500411
PAW double counting = 5889.95688546 -5828.50765575
entropy T*S EENTRO = 0.01462184
eigenvalues EBANDS = -567.43563430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34414432 eV
energy without entropy = -91.35876616 energy(sigma->0) = -91.34901826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3205539E-03 (-0.2658609E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0628542 magnetization
Broyden mixing:
rms(total) = 0.92914E-03 rms(broyden)= 0.92903E-03
rms(prec ) = 0.12856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.1345 3.4553 2.5725 2.0952 1.7122 1.1463 1.1463 0.9229 0.9596 0.9596
1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.86061281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80758273
PAW double counting = 5891.47476809 -5830.02619752
entropy T*S EENTRO = 0.01463386
eigenvalues EBANDS = -567.39534633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34446487 eV
energy without entropy = -91.35909873 energy(sigma->0) = -91.34934282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1561428E-03 (-0.2440861E-05)
number of electron 49.9999890 magnetization
augmentation part 2.0628534 magnetization
Broyden mixing:
rms(total) = 0.46910E-03 rms(broyden)= 0.46859E-03
rms(prec ) = 0.66100E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0851
7.4529 4.1802 2.5466 2.5466 1.7476 1.1142 1.1142 1.1510 1.1510 1.2054
0.9585 0.9585 0.9796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.82832830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80609536
PAW double counting = 5890.38062511 -5828.93179354
entropy T*S EENTRO = 0.01465217
eigenvalues EBANDS = -567.42657892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34462101 eV
energy without entropy = -91.35927319 energy(sigma->0) = -91.34950507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.9110612E-04 (-0.8317030E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0628259 magnetization
Broyden mixing:
rms(total) = 0.30369E-03 rms(broyden)= 0.30361E-03
rms(prec ) = 0.40854E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0528
7.6359 4.4568 2.6675 2.5012 1.8773 1.0804 1.0804 1.1534 1.1534 1.2954
0.9682 0.9682 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.80963221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80524033
PAW double counting = 5890.25359586 -5828.80478164
entropy T*S EENTRO = 0.01464586
eigenvalues EBANDS = -567.44448743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34471212 eV
energy without entropy = -91.35935798 energy(sigma->0) = -91.34959407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2012152E-04 (-0.2833683E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0627625 magnetization
Broyden mixing:
rms(total) = 0.14210E-03 rms(broyden)= 0.14199E-03
rms(prec ) = 0.21467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0653
7.7736 4.6380 2.6396 2.6396 1.8206 1.4958 1.4958 1.1143 1.1143 1.1578
1.1578 1.1238 0.9268 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.82337322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80616766
PAW double counting = 5890.69476517 -5829.24613718
entropy T*S EENTRO = 0.01464453
eigenvalues EBANDS = -567.43150632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34473224 eV
energy without entropy = -91.35937678 energy(sigma->0) = -91.34961375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1770405E-04 (-0.2399898E-06)
number of electron 49.9999890 magnetization
augmentation part 2.0627309 magnetization
Broyden mixing:
rms(total) = 0.12231E-03 rms(broyden)= 0.12224E-03
rms(prec ) = 0.16414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0578
7.9410 4.9597 2.9598 2.6223 1.9940 1.9940 1.1161 1.1161 1.1701 1.1701
1.1477 1.1477 0.9338 0.9338 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.82659741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80635720
PAW double counting = 5890.62007574 -5829.17152404
entropy T*S EENTRO = 0.01464267
eigenvalues EBANDS = -567.42841122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34474995 eV
energy without entropy = -91.35939261 energy(sigma->0) = -91.34963083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2522145E-05 (-0.6511546E-07)
number of electron 49.9999890 magnetization
augmentation part 2.0627309 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.00555592
-Hartree energ DENC = -3041.82633716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80632262
PAW double counting = 5890.66284170 -5829.21426651
entropy T*S EENTRO = 0.01464199
eigenvalues EBANDS = -567.42866221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34475247 eV
energy without entropy = -91.35939445 energy(sigma->0) = -91.34963313
--------------------------------------------------------------------------------------------------------
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 -79.7123 2 -79.7797 3 -79.7032 4 -79.7558 5 -93.1488
6 -93.1700 7 -93.1594 8 -93.1776 9 -39.6482 10 -39.6190
11 -39.6427 12 -39.6285 13 -39.7379 14 -39.7089 15 -40.4723
16 -39.7340 17 -39.7208 18 -40.4719
E-fermi : -5.7042 XC(G=0): -2.5960 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3344 2.00000
2 -23.8134 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.047 0.028 -0.001 -0.060 -0.035 0.001
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-0.022 0.028 0.009 -10.252 0.060 -0.013 12.665 -0.081
0.001 -0.001 -0.037 0.060 -10.357 0.049 -0.081 12.805
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total augmentation occupancy for first ion, spin component: 1
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0.129 0.121 2.253 -0.025 0.073 0.273 -0.014 0.050
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-0.001 -0.001 0.050 -0.082 0.423 0.014 -0.023 0.080
------------------------ 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 257.92820 1238.67544 -421.60017 -58.64005 -71.14277 -693.63370
Hartree 926.93778 1682.76544 432.11625 -45.62351 -46.66006 -451.22778
E(xc) -204.49424 -203.90331 -204.94123 0.04662 -0.07369 -0.59866
Local -1761.30229 -3477.00590 -604.21245 106.07247 114.72898 1121.79453
n-local 14.70701 13.61969 15.67353 -0.50903 0.06088 0.94499
augment 7.55060 6.97667 8.04287 0.02826 0.08294 0.72923
Kinetic 747.95340 728.53552 764.42237 -1.24990 3.12647 21.83688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1864875 -2.8034010 -2.9657885 0.1248566 0.1227613 -0.1545178
in kB -5.1053180 -4.4915456 -4.7517191 0.2000425 0.1966854 -0.2475650
external PRESSURE = -4.7828609 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.180E+03 0.636E+02 0.328E+02 -.196E+03 -.725E+02 -.267E+00 0.152E+02 0.888E+01 0.633E-05 -.370E-03 -.141E-03
-.165E+03 -.515E+02 0.111E+03 0.176E+03 0.547E+02 -.120E+03 -.108E+02 -.333E+01 0.879E+01 0.209E-03 0.151E-03 -.255E-03
0.942E+02 0.548E+02 -.187E+03 -.941E+02 -.601E+02 0.207E+03 -.970E-02 0.536E+01 -.196E+02 -.140E-03 -.531E-04 0.278E-03
0.107E+03 -.146E+03 0.492E+02 -.122E+03 0.153E+03 -.615E+02 0.147E+02 -.715E+01 0.122E+02 0.578E-04 0.220E-03 0.821E-04
0.111E+03 0.139E+03 -.169E+02 -.113E+03 -.142E+03 0.169E+02 0.243E+01 0.239E+01 0.449E-01 0.894E-04 0.229E-04 0.817E-04
-.163E+03 0.849E+02 0.391E+02 0.167E+03 -.868E+02 -.393E+02 -.318E+01 0.179E+01 0.180E+00 -.207E-03 0.511E-03 -.114E-03
0.101E+03 -.957E+02 -.132E+03 -.102E+03 0.977E+02 0.135E+03 0.115E+01 -.224E+01 -.206E+01 -.209E-04 -.115E-03 0.264E-03
-.659E+02 -.154E+03 0.738E+02 0.671E+02 0.158E+03 -.748E+02 -.137E+01 -.329E+01 0.109E+01 0.400E-03 -.419E-03 -.171E-03
0.873E+01 0.400E+02 -.322E+02 -.870E+01 -.424E+02 0.342E+02 -.395E-01 0.247E+01 -.201E+01 -.433E-05 -.392E-04 0.209E-04
0.437E+02 0.166E+02 0.283E+02 -.460E+02 -.168E+02 -.303E+02 0.232E+01 0.196E+00 0.208E+01 -.109E-05 -.833E-05 0.632E-05
-.283E+02 0.242E+02 0.413E+02 0.293E+02 -.254E+02 -.440E+02 -.109E+01 0.129E+01 0.271E+01 -.135E-04 0.465E-05 -.328E-04
-.435E+02 0.134E+02 -.286E+02 0.455E+02 -.137E+02 0.310E+02 -.207E+01 0.373E+00 -.234E+01 0.223E-05 0.264E-04 0.186E-04
0.497E+02 -.180E+02 -.117E+02 -.529E+02 0.188E+02 0.117E+02 0.312E+01 -.750E+00 0.567E-01 0.127E-06 -.370E-05 0.500E-04
-.988E+01 -.247E+02 -.484E+02 0.114E+02 0.260E+02 0.510E+02 -.149E+01 -.120E+01 -.255E+01 0.994E-06 0.198E-04 0.463E-04
0.977E-01 -.144E+02 0.999E+01 0.232E+01 0.190E+02 -.110E+02 -.235E+01 -.442E+01 0.922E+00 0.269E-04 -.281E-04 0.244E-04
0.311E+01 -.273E+02 0.475E+02 -.384E+01 0.285E+02 -.505E+02 0.754E+00 -.120E+01 0.293E+01 0.258E-04 0.719E-05 -.292E-04
-.339E+02 -.379E+02 -.161E+02 0.358E+02 0.400E+02 0.178E+02 -.188E+01 -.199E+01 -.167E+01 -.274E-04 -.254E-05 -.133E-04
0.217E+02 0.841E+01 0.118E+01 -.241E+02 -.130E+02 -.255E+00 0.237E+01 0.445E+01 -.910E+00 0.626E-04 0.392E-04 0.178E-04
-----------------------------------------------------------------------------------------------
-.226E+01 -.802E+01 -.875E+01 0.391E-13 0.105E-12 -.278E-14 0.226E+01 0.800E+01 0.875E+01 0.467E-03 -.364E-04 0.135E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73771 2.16778 4.93540 -0.026109 0.092049 0.035464
5.87716 4.54532 4.27227 0.034544 -0.089043 -0.006195
3.15331 3.52019 6.69635 0.020138 0.089864 -0.071301
3.64887 5.74251 5.23427 0.180581 0.069564 -0.128993
3.32854 2.16144 5.78372 -0.064667 -0.068297 -0.000083
6.12856 2.94617 4.53461 0.048670 -0.129341 -0.028033
2.98132 5.15957 6.61455 -0.018370 -0.202436 0.111903
5.08319 5.96559 4.44506 -0.191007 -0.044086 0.099912
3.34619 1.00412 6.72157 -0.006245 0.074538 -0.056830
2.21342 2.07024 4.79080 0.065167 -0.005650 0.091036
6.63544 2.34432 3.27223 -0.026764 0.022548 0.027101
7.10923 2.77705 5.64734 -0.038402 0.065720 -0.033187
1.53881 5.50684 6.58946 -0.036667 0.010612 0.000396
3.67910 5.72327 7.79961 -0.000456 0.035244 0.031244
3.14471 9.17222 4.75239 0.070285 0.122673 -0.042388
4.74685 6.51020 3.11225 0.014768 0.019880 -0.112663
5.94829 6.88495 5.22265 0.047311 0.073334 0.069416
2.80017 8.52339 4.88606 -0.072775 -0.137173 0.013199
-----------------------------------------------------------------------------------
total drift: 0.001966 -0.026881 0.000385
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3447524674 eV
energy without entropy= -91.3593944525 energy(sigma->0) = -91.34963313
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
3 1.237 2.968 0.005 4.211
4 1.237 2.970 0.005 4.213
5 0.672 0.951 0.304 1.927
6 0.670 0.953 0.308 1.930
7 0.674 0.958 0.305 1.937
8 0.673 0.958 0.307 1.937
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 157.587
User time (sec): 156.767
System time (sec): 0.820
Elapsed time (sec): 157.735
Maximum memory used (kb): 891732.
Average memory used (kb): N/A
Minor page faults: 171217
Major page faults: 0
Voluntary context switches: 2263