iterations/neb0_image06_iter265_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 08:52:23
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.245 0.491- 5 1.63 6 1.64
2 0.581 0.487 0.512- 6 1.64 8 1.65
3 0.270 0.354 0.636- 5 1.64 7 1.64
4 0.327 0.578 0.507- 7 1.65 8 1.76
5 0.326 0.219 0.562- 10 1.49 9 1.49 1 1.63 3 1.64
6 0.609 0.331 0.468- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.279 0.517 0.653- 14 1.50 13 1.51 3 1.64 4 1.65
8 0.492 0.614 0.456- 16 1.49 17 1.52 2 1.65 4 1.76
9 0.339 0.114 0.667- 5 1.49
10 0.233 0.180 0.453- 5 1.49
11 0.644 0.330 0.324- 6 1.48
12 0.717 0.279 0.554- 6 1.49
13 0.145 0.556 0.711- 7 1.51
14 0.383 0.568 0.748- 7 1.50
15 0.394 0.798 0.512-
16 0.474 0.622 0.308- 8 1.49
17 0.595 0.723 0.482- 8 1.52
18 0.331 0.757 0.487-
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)
0.471594250 0.245333170 0.491149920
0.580547360 0.486793810 0.512308550
0.269942310 0.353946100 0.636105050
0.327334550 0.578311440 0.507034240
0.326454390 0.219094090 0.561589690
0.608710430 0.331270250 0.467581010
0.279023910 0.517177840 0.653012260
0.491873840 0.613689280 0.455730530
0.339436830 0.114350380 0.667295780
0.232730350 0.180239640 0.452514290
0.643609700 0.330408070 0.323844700
0.717304850 0.278633040 0.554452390
0.144876320 0.556086800 0.710546050
0.382918490 0.567551840 0.748379510
0.394052720 0.798309650 0.512434830
0.474428130 0.622284920 0.307786300
0.594599270 0.722519090 0.482016540
0.330648360 0.756518670 0.487276630
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)
0.47159425 0.24533317 0.49114992
0.58054736 0.48679381 0.51230855
0.26994231 0.35394610 0.63610505
0.32733455 0.57831144 0.50703424
0.32645439 0.21909409 0.56158969
0.60871043 0.33127025 0.46758101
0.27902391 0.51717784 0.65301226
0.49187384 0.61368928 0.45573053
0.33943683 0.11435038 0.66729578
0.23273035 0.18023964 0.45251429
0.64360970 0.33040807 0.32384470
0.71730485 0.27863304 0.55445239
0.14487632 0.55608680 0.71054605
0.38291849 0.56755184 0.74837951
0.39405272 0.79830965 0.51243483
0.47442813 0.62228492 0.30778630
0.59459927 0.72251909 0.48201654
0.33064836 0.75651867 0.48727663
position of ions in cartesian coordinates (Angst):
4.71594250 2.45333170 4.91149920
5.80547360 4.86793810 5.12308550
2.69942310 3.53946100 6.36105050
3.27334550 5.78311440 5.07034240
3.26454390 2.19094090 5.61589690
6.08710430 3.31270250 4.67581010
2.79023910 5.17177840 6.53012260
4.91873840 6.13689280 4.55730530
3.39436830 1.14350380 6.67295780
2.32730350 1.80239640 4.52514290
6.43609700 3.30408070 3.23844700
7.17304850 2.78633040 5.54452390
1.44876320 5.56086800 7.10546050
3.82918490 5.67551840 7.48379510
3.94052720 7.98309650 5.12434830
4.74428130 6.22284920 3.07786300
5.94599270 7.22519090 4.82016540
3.30648360 7.56518670 4.87276630
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4059 (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 : 632
total energy-change (2. order) : 0.3734465E+03 (-0.1431292E+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 = 1169.92132805
-Hartree energ DENC = -2963.23269327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51209112
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00259880
eigenvalues EBANDS = -266.48167460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.44646809 eV
energy without entropy = 373.44386929 energy(sigma->0) = 373.44560183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3673861E+03 (-0.3545874E+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 = 1169.92132805
-Hartree energ DENC = -2963.23269327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51209112
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00569883
eigenvalues EBANDS = -633.87088604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.06035668 eV
energy without entropy = 6.05465785 energy(sigma->0) = 6.05845707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1009372E+03 (-0.1005270E+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 = 1169.92132805
-Hartree energ DENC = -2963.23269327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51209112
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02365179
eigenvalues EBANDS = -734.82606127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.87686559 eV
energy without entropy = -94.90051738 energy(sigma->0) = -94.88474952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4712899E+01 (-0.4698042E+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 = 1169.92132805
-Hartree energ DENC = -2963.23269327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51209112
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03304751
eigenvalues EBANDS = -739.54835590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.58976450 eV
energy without entropy = -99.62281201 energy(sigma->0) = -99.60078033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9818944E-01 (-0.9814278E-01)
number of electron 49.9999975 magnetization
augmentation part 2.6811505 magnetization
Broyden mixing:
rms(total) = 0.22335E+01 rms(broyden)= 0.22326E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -2963.23269327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.51209112
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03280881
eigenvalues EBANDS = -739.64630663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.68795393 eV
energy without entropy = -99.72076274 energy(sigma->0) = -99.69889020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8482142E+01 (-0.3003547E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1121616 magnetization
Broyden mixing:
rms(total) = 0.11668E+01 rms(broyden)= 0.11665E+01
rms(prec ) = 0.12969E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3064.18529187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15123405
PAW double counting = 3110.61112476 -3048.94381361
entropy T*S EENTRO = 0.01547409
eigenvalues EBANDS = -635.41101883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20581216 eV
energy without entropy = -91.22128625 energy(sigma->0) = -91.21097019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7976485E+00 (-0.1740266E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0223327 magnetization
Broyden mixing:
rms(total) = 0.47939E+00 rms(broyden)= 0.47932E+00
rms(prec ) = 0.58447E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1225 1.3974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3090.27094663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19507199
PAW double counting = 4752.39039127 -4690.82536279
entropy T*S EENTRO = 0.01432338
eigenvalues EBANDS = -610.46812015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40816368 eV
energy without entropy = -90.42248706 energy(sigma->0) = -90.41293814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3700779E+00 (-0.5422351E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0455053 magnetization
Broyden mixing:
rms(total) = 0.17024E+00 rms(broyden)= 0.17023E+00
rms(prec ) = 0.23188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.1828 1.1047 1.1047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3105.50055662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38996772
PAW double counting = 5454.88684168 -5393.30834896
entropy T*S EENTRO = 0.01326370
eigenvalues EBANDS = -596.07573259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03808582 eV
energy without entropy = -90.05134952 energy(sigma->0) = -90.04250706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9181299E-01 (-0.1305996E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0459147 magnetization
Broyden mixing:
rms(total) = 0.43294E-01 rms(broyden)= 0.43274E-01
rms(prec ) = 0.87408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5034
2.3694 1.0828 1.0828 1.4788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3122.14488963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40365253
PAW double counting = 5751.54436237 -5690.01909971
entropy T*S EENTRO = 0.01323140
eigenvalues EBANDS = -580.30000904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94627283 eV
energy without entropy = -89.95950423 energy(sigma->0) = -89.95068330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.9687643E-02 (-0.3416467E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0375915 magnetization
Broyden mixing:
rms(total) = 0.29011E-01 rms(broyden)= 0.29002E-01
rms(prec ) = 0.55884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6641
2.5083 2.5083 0.9761 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3130.47393685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72987464
PAW double counting = 5767.46772567 -5705.95296318
entropy T*S EENTRO = 0.01334795
eigenvalues EBANDS = -572.27711266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.93658519 eV
energy without entropy = -89.94993314 energy(sigma->0) = -89.94103451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4258793E-02 (-0.1362371E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0454232 magnetization
Broyden mixing:
rms(total) = 0.19820E-01 rms(broyden)= 0.19809E-01
rms(prec ) = 0.35042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.5818 2.1967 1.0706 1.0706 1.1091 1.1091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3133.53327322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70664016
PAW double counting = 5684.28900725 -5622.72935669
entropy T*S EENTRO = 0.01333517
eigenvalues EBANDS = -569.24367590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94084398 eV
energy without entropy = -89.95417916 energy(sigma->0) = -89.94528904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7123223E-03 (-0.3875642E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0410619 magnetization
Broyden mixing:
rms(total) = 0.10214E-01 rms(broyden)= 0.10209E-01
rms(prec ) = 0.23503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5978
2.9085 2.5025 0.9293 1.3201 1.3201 1.1020 1.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3135.65648048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80140874
PAW double counting = 5711.01314773 -5649.46340454
entropy T*S EENTRO = 0.01339035
eigenvalues EBANDS = -567.20609736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94155631 eV
energy without entropy = -89.95494666 energy(sigma->0) = -89.94601976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.4776464E-02 (-0.3922614E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0415805 magnetization
Broyden mixing:
rms(total) = 0.96772E-02 rms(broyden)= 0.96700E-02
rms(prec ) = 0.15660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6028
3.2671 2.2562 2.2562 1.1316 1.1316 0.9441 0.9177 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3137.60507729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80852023
PAW double counting = 5699.25882088 -5637.69366337
entropy T*S EENTRO = 0.01343063
eigenvalues EBANDS = -565.28484310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94633277 eV
energy without entropy = -89.95976340 energy(sigma->0) = -89.95080965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1384424E-02 (-0.5072149E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0414309 magnetization
Broyden mixing:
rms(total) = 0.57437E-02 rms(broyden)= 0.57432E-02
rms(prec ) = 0.10127E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
4.4037 2.6357 2.1636 0.9695 0.9695 1.1136 1.1136 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3138.36579828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82604863
PAW double counting = 5703.69581327 -5642.13215445
entropy T*S EENTRO = 0.01340552
eigenvalues EBANDS = -564.54151113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94771720 eV
energy without entropy = -89.96112272 energy(sigma->0) = -89.95218570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3244250E-02 (-0.1264542E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0406554 magnetization
Broyden mixing:
rms(total) = 0.41922E-02 rms(broyden)= 0.41859E-02
rms(prec ) = 0.65041E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8356
5.6195 2.7783 2.2083 1.6065 1.0958 1.0958 0.9364 0.9364 1.0394 1.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.00009596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82919059
PAW double counting = 5705.29318697 -5643.73159029
entropy T*S EENTRO = 0.01338768
eigenvalues EBANDS = -563.91151968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95096145 eV
energy without entropy = -89.96434912 energy(sigma->0) = -89.95542401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1870491E-02 (-0.2525943E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0405037 magnetization
Broyden mixing:
rms(total) = 0.22520E-02 rms(broyden)= 0.22515E-02
rms(prec ) = 0.34314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8741
6.2580 2.7818 2.5035 1.8416 1.0640 1.0640 1.0903 1.0903 0.9001 1.0109
1.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.16148764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82840964
PAW double counting = 5706.81021711 -5645.24896188
entropy T*S EENTRO = 0.01340700
eigenvalues EBANDS = -563.75089543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95283194 eV
energy without entropy = -89.96623894 energy(sigma->0) = -89.95730094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9929739E-03 (-0.2024427E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0407724 magnetization
Broyden mixing:
rms(total) = 0.14970E-02 rms(broyden)= 0.14950E-02
rms(prec ) = 0.22028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9670
7.0197 3.2987 2.5801 2.0955 1.0452 1.0452 1.3927 1.1034 1.1034 0.9328
0.9938 0.9938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.17629819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82594306
PAW double counting = 5706.54083619 -5644.97942993
entropy T*S EENTRO = 0.01341347
eigenvalues EBANDS = -563.73476875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95382491 eV
energy without entropy = -89.96723839 energy(sigma->0) = -89.95829607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.5130255E-03 (-0.5515934E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0409611 magnetization
Broyden mixing:
rms(total) = 0.11922E-02 rms(broyden)= 0.11919E-02
rms(prec ) = 0.15570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
7.3846 3.8615 2.6644 2.1488 1.6449 1.0539 1.0539 1.0897 1.0897 0.9818
0.9818 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.09619004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82098897
PAW double counting = 5704.84515597 -5643.28338513
entropy T*S EENTRO = 0.01340953
eigenvalues EBANDS = -563.81079648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95433794 eV
energy without entropy = -89.96774747 energy(sigma->0) = -89.95880778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1049746E-03 (-0.1585540E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0409814 magnetization
Broyden mixing:
rms(total) = 0.57275E-03 rms(broyden)= 0.57239E-03
rms(prec ) = 0.74470E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9554
7.5275 3.9499 2.6536 2.2048 1.6422 1.0750 1.0750 1.1281 1.1281 1.0949
1.0949 0.9167 0.9424 0.9424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.09176036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82083057
PAW double counting = 5705.02719104 -5643.46555915
entropy T*S EENTRO = 0.01340621
eigenvalues EBANDS = -563.81503046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95444291 eV
energy without entropy = -89.96784912 energy(sigma->0) = -89.95891165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.7409887E-04 (-0.1389982E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0409011 magnetization
Broyden mixing:
rms(total) = 0.23855E-03 rms(broyden)= 0.23799E-03
rms(prec ) = 0.34459E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
7.8062 4.4915 2.6465 2.6465 1.7976 1.0650 1.0650 1.3219 1.1305 1.1305
1.0681 1.0681 0.9405 0.9405 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.09165924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82114695
PAW double counting = 5705.49367640 -5643.93223146
entropy T*S EENTRO = 0.01340562
eigenvalues EBANDS = -563.81533453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95451701 eV
energy without entropy = -89.96792263 energy(sigma->0) = -89.95898555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 463
total energy-change (2. order) :-0.3432498E-04 (-0.5255723E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0408663 magnetization
Broyden mixing:
rms(total) = 0.35063E-03 rms(broyden)= 0.35057E-03
rms(prec ) = 0.44371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
7.8865 4.6108 2.7086 2.7086 1.8696 1.5887 1.0903 1.0903 1.0778 1.0778
1.1072 1.1072 0.9154 0.8875 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.08385894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82093032
PAW double counting = 5705.49186746 -5643.93040134
entropy T*S EENTRO = 0.01340548
eigenvalues EBANDS = -563.82297355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95455134 eV
energy without entropy = -89.96795681 energy(sigma->0) = -89.95901983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.8607937E-05 (-0.1286048E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0408663 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1169.92132805
-Hartree energ DENC = -3139.08439000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82097708
PAW double counting = 5705.43563198 -5643.87411658
entropy T*S EENTRO = 0.01340529
eigenvalues EBANDS = -563.82254696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95455994 eV
energy without entropy = -89.96796524 energy(sigma->0) = -89.95902837
--------------------------------------------------------------------------------------------------------
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 -79.6989 2 -79.6672 3 -79.6209 4 -79.5063 5 -93.0914
6 -93.1113 7 -93.1251 8 -93.4777 9 -39.5965 10 -39.5880
11 -39.7683 12 -39.7208 13 -39.6863 14 -39.5294 15 -40.6044
16 -39.6659 17 -39.6959 18 -40.9971
E-fermi : -5.6505 XC(G=0): -2.5620 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2906 2.00000
2 -23.7470 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.573 0.035 0.029 -0.004 -0.044 -0.037 0.005
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-0.023 0.029 0.012 -10.238 0.049 -0.016 12.644 -0.065
0.003 -0.004 -0.052 0.049 -10.358 0.070 -0.065 12.805
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 556.50167 1240.63017 -627.21270 -5.52058 -66.52603 -533.44114
Hartree 1172.97431 1690.09161 276.02199 -13.40787 -50.37221 -350.09781
E(xc) -204.03726 -203.62011 -204.89488 -0.00679 0.03944 -0.41042
Local -2300.99235 -3491.01061 -242.99602 19.55556 118.40488 869.67663
n-local 15.43522 13.54934 15.95871 1.62043 -1.16741 -0.03767
augment 7.04928 7.11144 7.88739 -0.20417 0.03541 0.44667
Kinetic 738.42743 737.43204 764.32675 -3.97779 -0.59393 14.75507
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1086364 1.7169386 -3.3757167 -1.9412268 -0.1798476 0.8913327
in kB -11.3892961 2.7508401 -5.4084968 -3.1101895 -0.2881478 1.4280731
external PRESSURE = -4.6823176 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
-----------------------------------------------------------------------------------------------
-.504E+02 0.183E+03 0.796E+02 0.517E+02 -.195E+03 -.890E+02 -.108E+01 0.111E+02 0.927E+01 0.660E-04 -.663E-03 -.361E-03
-.195E+03 -.707E+02 -.482E+02 0.208E+03 0.771E+02 0.675E+02 -.125E+02 -.645E+01 -.194E+02 0.520E-03 0.285E-03 0.553E-03
0.161E+03 0.753E+02 -.139E+03 -.174E+03 -.807E+02 0.150E+03 0.133E+02 0.538E+01 -.106E+02 -.610E-03 -.305E-03 0.856E-03
0.143E+03 -.120E+03 0.980E+02 -.158E+03 0.124E+03 -.119E+03 0.157E+02 -.487E+01 0.204E+02 0.375E-03 0.728E-04 0.545E-03
0.908E+02 0.165E+03 -.879E+01 -.924E+02 -.168E+03 0.865E+01 0.144E+01 0.248E+01 0.231E+00 0.317E-03 0.237E-03 0.109E-03
-.172E+03 0.798E+02 0.653E+02 0.175E+03 -.798E+02 -.664E+02 -.234E+01 -.453E-02 0.132E+01 -.432E-03 -.154E-03 0.133E-03
0.928E+02 -.907E+02 -.151E+03 -.916E+02 0.924E+02 0.154E+03 -.113E+01 -.191E+01 -.244E+01 -.290E-03 -.834E-03 0.114E-02
-.532E+02 -.151E+03 0.876E+02 0.594E+02 0.150E+03 -.935E+02 -.676E+01 0.146E-01 0.569E+01 0.106E-02 0.193E-03 -.188E-03
0.429E+01 0.401E+02 -.339E+02 -.402E+01 -.422E+02 0.360E+02 -.266E+00 0.218E+01 -.224E+01 0.641E-05 -.126E-03 0.857E-04
0.365E+02 0.259E+02 0.326E+02 -.386E+02 -.268E+02 -.349E+02 0.198E+01 0.813E+00 0.234E+01 -.210E-04 -.728E-04 -.662E-04
-.262E+02 0.963E+01 0.498E+02 0.270E+02 -.976E+01 -.531E+02 -.760E+00 -.402E-02 0.314E+01 0.349E-04 -.340E-04 -.130E-03
-.441E+02 0.222E+02 -.203E+02 0.465E+02 -.233E+02 0.221E+02 -.233E+01 0.112E+01 -.188E+01 0.702E-04 -.316E-04 0.736E-04
0.428E+02 -.188E+02 -.279E+02 -.453E+02 0.197E+02 0.285E+02 0.270E+01 -.721E+00 -.127E+01 -.762E-04 -.202E-05 0.159E-03
-.166E+02 -.224E+02 -.504E+02 0.187E+02 0.232E+02 0.525E+02 -.212E+01 -.108E+01 -.196E+01 0.517E-04 0.581E-04 0.176E-03
-.104E+02 -.422E+02 -.687E+01 0.129E+02 0.451E+02 0.789E+01 -.332E+01 -.249E+01 -.152E+01 0.100E-03 0.223E-03 0.381E-04
-.245E+01 -.167E+02 0.544E+02 0.200E+01 0.167E+02 -.575E+02 0.347E+00 -.232E+00 0.312E+01 0.921E-04 0.906E-04 -.177E-03
-.346E+02 -.399E+02 0.851E+00 0.360E+02 0.419E+02 0.459E-01 -.216E+01 -.203E+01 -.374E+00 0.472E-05 0.103E-03 -.320E-04
0.296E+02 -.351E+02 0.134E+02 -.325E+02 0.342E+02 -.143E+02 0.378E+01 0.228E+01 0.130E+01 0.335E-04 0.321E-03 -.988E-05
-----------------------------------------------------------------------------------------------
-.455E+01 -.555E+01 -.511E+01 -.853E-13 -.711E-14 0.142E-13 0.453E+01 0.555E+01 0.513E+01 0.130E-02 -.640E-03 0.290E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71594 2.45333 4.91150 0.157815 -0.258920 -0.110447
5.80547 4.86794 5.12309 0.056204 -0.063705 -0.133524
2.69942 3.53946 6.36105 0.024508 0.031777 0.275344
3.27335 5.78311 5.07034 1.152813 -0.326473 -0.158197
3.26454 2.19094 5.61590 -0.138830 -0.043087 0.086559
6.08710 3.31270 4.67581 -0.082706 -0.011741 0.267586
2.79024 5.17178 6.53012 0.085001 -0.229131 0.315043
4.91874 6.13689 4.55731 -0.597635 -0.332145 -0.268536
3.39437 1.14350 6.67296 0.009440 0.015350 -0.131598
2.32730 1.80240 4.52514 -0.024303 -0.029166 0.092108
6.43610 3.30408 3.23845 0.044120 -0.137509 -0.161282
7.17305 2.78633 5.54452 -0.001038 -0.020735 -0.049208
1.44876 5.56087 7.10546 0.250052 0.127076 -0.577982
3.82918 5.67552 7.48380 -0.014222 -0.320244 0.140143
3.94053 7.98310 5.12435 -0.894986 0.417904 -0.498458
4.74428 6.22285 3.07786 -0.097574 -0.201384 0.049015
5.94599 7.22519 4.82017 -0.808047 -0.000967 0.522128
3.30648 7.56519 4.87277 0.879389 1.383098 0.341305
-----------------------------------------------------------------------------------
total drift: -0.016274 0.001211 0.016489
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9545599430 eV
energy without entropy= -89.9679652354 energy(sigma->0) = -89.95902837
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.987 0.004 4.224
2 1.242 2.966 0.006 4.213
3 1.235 2.976 0.005 4.216
4 1.249 2.923 0.006 4.178
5 0.671 0.955 0.311 1.937
6 0.675 0.965 0.311 1.951
7 0.670 0.951 0.299 1.920
8 0.668 0.903 0.265 1.837
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.149 0.001 0.000 0.149
14 0.152 0.001 0.000 0.153
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.147 0.001 0.000 0.148
18 0.145 0.002 0.000 0.147
--------------------------------------------------
tot 9.15 15.63 1.21 25.99
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.006
User time (sec): 156.226
System time (sec): 0.780
Elapsed time (sec): 157.189
Maximum memory used (kb): 888516.
Average memory used (kb): N/A
Minor page faults: 173107
Major page faults: 0
Voluntary context switches: 2436