iterations/neb0_image07_iter112_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 01:42:12
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 0.470 0.224 0.491- 6 1.64 5 1.64
2 0.563 0.465 0.406- 6 1.63 8 1.63
3 0.324 0.353 0.678- 7 1.64 5 1.65
4 0.369 0.581 0.542- 7 1.64 8 1.65
5 0.331 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.601 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.515 0.674- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.610 0.451- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.328 0.100 0.662- 5 1.48
10 0.215 0.228 0.485- 5 1.49
11 0.658 0.250 0.324- 6 1.48
12 0.698 0.318 0.560- 6 1.49
13 0.152 0.542 0.665- 7 1.49
14 0.356 0.572 0.799- 7 1.49
15 0.350 0.828 0.432- 18 0.75
16 0.481 0.680 0.323- 8 1.48
17 0.601 0.687 0.534- 8 1.49
18 0.310 0.785 0.479- 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)
0.470132200 0.224047440 0.491157900
0.563325430 0.464959300 0.405949620
0.324217970 0.352712130 0.678321980
0.369439000 0.580777940 0.542386710
0.330836060 0.222248090 0.578252810
0.601491620 0.311788190 0.446473440
0.298190580 0.514943290 0.674490690
0.503766740 0.610291930 0.451219060
0.327685570 0.099830410 0.662173350
0.215426590 0.228154300 0.484726840
0.657830200 0.250391010 0.324383260
0.697511030 0.317977450 0.559745130
0.152232190 0.541872370 0.665466510
0.356401800 0.571935110 0.798892490
0.349603250 0.828226320 0.432244550
0.480883540 0.680201000 0.322704510
0.600728860 0.687438710 0.533566420
0.310383520 0.784722940 0.478902690
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)
0.47013220 0.22404744 0.49115790
0.56332543 0.46495930 0.40594962
0.32421797 0.35271213 0.67832198
0.36943900 0.58077794 0.54238671
0.33083606 0.22224809 0.57825281
0.60149162 0.31178819 0.44647344
0.29819058 0.51494329 0.67449069
0.50376674 0.61029193 0.45121906
0.32768557 0.09983041 0.66217335
0.21542659 0.22815430 0.48472684
0.65783020 0.25039101 0.32438326
0.69751103 0.31797745 0.55974513
0.15223219 0.54187237 0.66546651
0.35640180 0.57193511 0.79889249
0.34960325 0.82822632 0.43224455
0.48088354 0.68020100 0.32270451
0.60072886 0.68743871 0.53356642
0.31038352 0.78472294 0.47890269
position of ions in cartesian coordinates (Angst):
4.70132200 2.24047440 4.91157900
5.63325430 4.64959300 4.05949620
3.24217970 3.52712130 6.78321980
3.69439000 5.80777940 5.42386710
3.30836060 2.22248090 5.78252810
6.01491620 3.11788190 4.46473440
2.98190580 5.14943290 6.74490690
5.03766740 6.10291930 4.51219060
3.27685570 0.99830410 6.62173350
2.15426590 2.28154300 4.84726840
6.57830200 2.50391010 3.24383260
6.97511030 3.17977450 5.59745130
1.52232190 5.41872370 6.65466510
3.56401800 5.71935110 7.98892490
3.49603250 8.28226320 4.32244550
4.80883540 6.80201000 3.22704510
6.00728860 6.87438710 5.33566420
3.10383520 7.84722940 4.78902690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4065 (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) : 0.3778231E+03 (-0.1428577E+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 = 1117.52273402
-Hartree energ DENC = -2906.46873103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37884279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00255509
eigenvalues EBANDS = -266.33204244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.82306625 eV
energy without entropy = 377.82562133 energy(sigma->0) = 377.82391794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3743686E+03 (-0.3622244E+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 = 1117.52273402
-Hartree energ DENC = -2906.46873103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37884279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00686317
eigenvalues EBANDS = -640.71004351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45448344 eV
energy without entropy = 3.44762027 energy(sigma->0) = 3.45219572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9988887E+02 (-0.9954850E+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 = 1117.52273402
-Hartree energ DENC = -2906.46873103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37884279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01527619
eigenvalues EBANDS = -740.60732383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.43438386 eV
energy without entropy = -96.44966005 energy(sigma->0) = -96.43947592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4604955E+01 (-0.4593753E+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 = 1117.52273402
-Hartree energ DENC = -2906.46873103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37884279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01974057
eigenvalues EBANDS = -745.21674364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03933930 eV
energy without entropy = -101.05907987 energy(sigma->0) = -101.04591949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9204995E-01 (-0.9201235E-01)
number of electron 50.0000044 magnetization
augmentation part 2.7036489 magnetization
Broyden mixing:
rms(total) = 0.22826E+01 rms(broyden)= 0.22817E+01
rms(prec ) = 0.27840E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -2906.46873103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.37884279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938289
eigenvalues EBANDS = -745.30843591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13138924 eV
energy without entropy = -101.15077214 energy(sigma->0) = -101.13785021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8673677E+01 (-0.3069570E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1392499 magnetization
Broyden mixing:
rms(total) = 0.11959E+01 rms(broyden)= 0.11955E+01
rms(prec ) = 0.13284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
1.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3008.75116214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17985936
PAW double counting = 3174.42797152 -3112.83130632
entropy T*S EENTRO = 0.02072822
eigenvalues EBANDS = -639.66168795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.45771210 eV
energy without entropy = -92.47844032 energy(sigma->0) = -92.46462150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8793932E+00 (-0.1687324E+00)
number of electron 50.0000040 magnetization
augmentation part 2.0504011 magnetization
Broyden mixing:
rms(total) = 0.48156E+00 rms(broyden)= 0.48149E+00
rms(prec ) = 0.58607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
1.1145 1.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3036.05714044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.38287599
PAW double counting = 4929.28201604 -4867.82593669
entropy T*S EENTRO = 0.01793028
eigenvalues EBANDS = -613.53594926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57831887 eV
energy without entropy = -91.59624915 energy(sigma->0) = -91.58429563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3820275E+00 (-0.5540062E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0694587 magnetization
Broyden mixing:
rms(total) = 0.16353E+00 rms(broyden)= 0.16352E+00
rms(prec ) = 0.22339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1896 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3051.91669648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67719216
PAW double counting = 5705.84017816 -5644.39749282
entropy T*S EENTRO = 0.01577195
eigenvalues EBANDS = -598.57312957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19629137 eV
energy without entropy = -91.21206333 energy(sigma->0) = -91.20154869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8401248E-01 (-0.1333007E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0719669 magnetization
Broyden mixing:
rms(total) = 0.42566E-01 rms(broyden)= 0.42545E-01
rms(prec ) = 0.86442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5916
2.4573 1.0988 1.0988 1.7114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3067.85081641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67434294
PAW double counting = 6012.67521829 -5951.28649712
entropy T*S EENTRO = 0.01549809
eigenvalues EBANDS = -583.49790988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11227889 eV
energy without entropy = -91.12777698 energy(sigma->0) = -91.11744492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9196667E-02 (-0.4779219E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0610884 magnetization
Broyden mixing:
rms(total) = 0.31031E-01 rms(broyden)= 0.31018E-01
rms(prec ) = 0.53706E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6289
2.4568 2.4568 0.9361 1.1475 1.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3078.21078669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08052524
PAW double counting = 6028.33625761 -5966.96271388
entropy T*S EENTRO = 0.01557676
eigenvalues EBANDS = -573.51982647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10308222 eV
energy without entropy = -91.11865898 energy(sigma->0) = -91.10827448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4446555E-02 (-0.1247615E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0680699 magnetization
Broyden mixing:
rms(total) = 0.13401E-01 rms(broyden)= 0.13392E-01
rms(prec ) = 0.29495E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.8100 2.1888 1.6917 0.9348 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3079.29549461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98300609
PAW double counting = 5944.32915286 -5882.90828694
entropy T*S EENTRO = 0.01548111
eigenvalues EBANDS = -572.38927251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.10752878 eV
energy without entropy = -91.12300989 energy(sigma->0) = -91.11268915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.3224683E-02 (-0.3541589E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0701618 magnetization
Broyden mixing:
rms(total) = 0.14538E-01 rms(broyden)= 0.14537E-01
rms(prec ) = 0.22448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
3.5884 2.6747 1.8424 1.0011 1.0599 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3082.12925924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06389752
PAW double counting = 5955.45728556 -5894.02918199
entropy T*S EENTRO = 0.01546258
eigenvalues EBANDS = -569.64684310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11075346 eV
energy without entropy = -91.12621604 energy(sigma->0) = -91.11590766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3862106E-02 (-0.2706979E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0657598 magnetization
Broyden mixing:
rms(total) = 0.55888E-02 rms(broyden)= 0.55819E-02
rms(prec ) = 0.97993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8185
4.3481 2.5588 2.2217 1.1314 1.1314 1.1827 0.9870 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3083.90027346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09128279
PAW double counting = 5962.35025339 -5900.92757766
entropy T*S EENTRO = 0.01544776
eigenvalues EBANDS = -567.90163360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11461557 eV
energy without entropy = -91.13006333 energy(sigma->0) = -91.11976482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2556711E-02 (-0.5907455E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0651127 magnetization
Broyden mixing:
rms(total) = 0.58673E-02 rms(broyden)= 0.58663E-02
rms(prec ) = 0.81443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9223
5.4068 2.5689 2.5689 1.5355 0.9122 1.0934 1.0934 1.0608 1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.68530062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.11337443
PAW double counting = 5972.84407334 -5911.42311566
entropy T*S EENTRO = 0.01543743
eigenvalues EBANDS = -567.13952641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11717228 eV
energy without entropy = -91.13260971 energy(sigma->0) = -91.12231809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2589324E-02 (-0.3236755E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0656535 magnetization
Broyden mixing:
rms(total) = 0.33264E-02 rms(broyden)= 0.33260E-02
rms(prec ) = 0.45884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
6.3533 2.7929 2.5302 2.0327 1.1198 1.1198 0.9616 0.9616 1.0617 1.0617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.85037413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.10919098
PAW double counting = 5968.93808816 -5907.51787942
entropy T*S EENTRO = 0.01544972
eigenvalues EBANDS = -566.97212213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.11976160 eV
energy without entropy = -91.13521133 energy(sigma->0) = -91.12491151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9787789E-03 (-0.4063584E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0674310 magnetization
Broyden mixing:
rms(total) = 0.31550E-02 rms(broyden)= 0.31529E-02
rms(prec ) = 0.40163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
6.7160 3.2153 2.5947 1.9938 1.1500 1.1500 1.3268 1.1624 1.1624 0.9233
0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.59693603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.08979452
PAW double counting = 5960.46057064 -5899.03677821
entropy T*S EENTRO = 0.01543073
eigenvalues EBANDS = -567.21070724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12074038 eV
energy without entropy = -91.13617111 energy(sigma->0) = -91.12588396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4569177E-03 (-0.1303447E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0666644 magnetization
Broyden mixing:
rms(total) = 0.10276E-02 rms(broyden)= 0.10262E-02
rms(prec ) = 0.13447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0184
7.1133 3.4673 2.5974 2.2528 1.6943 1.1138 1.1138 1.1094 1.1094 0.8994
0.8994 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.67319912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09428571
PAW double counting = 5964.46999261 -5903.04756408
entropy T*S EENTRO = 0.01541199
eigenvalues EBANDS = -567.13800962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12119730 eV
energy without entropy = -91.13660929 energy(sigma->0) = -91.12633463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.1621207E-03 (-0.2412228E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0666118 magnetization
Broyden mixing:
rms(total) = 0.72541E-03 rms(broyden)= 0.72527E-03
rms(prec ) = 0.93957E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0537
7.4182 4.0281 2.4947 2.4947 1.8964 1.1055 1.1055 1.1432 1.1432 1.0152
1.0152 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.63139538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09233900
PAW double counting = 5964.42805599 -5903.00523123
entropy T*S EENTRO = 0.01541617
eigenvalues EBANDS = -567.17842919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12135942 eV
energy without entropy = -91.13677559 energy(sigma->0) = -91.12649814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.7884566E-04 (-0.1409779E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0664964 magnetization
Broyden mixing:
rms(total) = 0.21441E-03 rms(broyden)= 0.21375E-03
rms(prec ) = 0.33524E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0851
7.7310 4.4549 2.6431 2.6431 1.7605 1.7605 1.1108 1.1108 1.1439 1.1439
0.9399 0.9399 0.9045 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.63098349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09284306
PAW double counting = 5964.92637994 -5903.50383247
entropy T*S EENTRO = 0.01542745
eigenvalues EBANDS = -567.17915796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12143827 eV
energy without entropy = -91.13686571 energy(sigma->0) = -91.12658075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.4360005E-04 (-0.5452307E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0665185 magnetization
Broyden mixing:
rms(total) = 0.22578E-03 rms(broyden)= 0.22573E-03
rms(prec ) = 0.28890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0579
7.8690 4.7008 2.7689 2.4610 1.9824 1.9824 1.0944 1.0944 1.1405 1.1405
1.0061 1.0061 0.9333 0.9333 0.7548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.62229796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09236360
PAW double counting = 5965.04270464 -5903.62015333
entropy T*S EENTRO = 0.01542611
eigenvalues EBANDS = -567.18741014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12148187 eV
energy without entropy = -91.13690797 energy(sigma->0) = -91.12662390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9690114E-05 (-0.1196498E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0665185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.52273402
-Hartree energ DENC = -3084.62599679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09257647
PAW double counting = 5965.15655767 -5903.73401228
entropy T*S EENTRO = 0.01542297
eigenvalues EBANDS = -567.18392481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.12149156 eV
energy without entropy = -91.13691452 energy(sigma->0) = -91.12663255
--------------------------------------------------------------------------------------------------------
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 -79.6964 2 -79.6538 3 -79.7005 4 -79.7663 5 -93.1338
6 -93.0496 7 -93.1592 8 -93.1686 9 -39.7185 10 -39.6614
11 -39.6381 12 -39.6183 13 -39.6878 14 -39.6948 15 -40.4637
16 -39.7215 17 -39.7022 18 -40.5489
E-fermi : -5.7228 XC(G=0): -2.5734 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3555 2.00000
2 -23.8250 2.00000
3 -23.7910 2.00000
4 -23.2416 2.00000
5 -14.3189 2.00000
6 -13.1120 2.00000
7 -13.0191 2.00000
8 -11.0726 2.00000
9 -10.4553 2.00000
10 -9.8378 2.00000
11 -9.6052 2.00000
12 -9.2735 2.00000
13 -9.1592 2.00000
14 -8.9161 2.00000
15 -8.6366 2.00000
16 -8.5129 2.00000
17 -8.0901 2.00000
18 -7.6243 2.00000
19 -7.6012 2.00000
20 -7.1529 2.00000
21 -6.9747 2.00000
22 -6.7443 2.00000
23 -6.2150 2.00275
24 -6.1566 2.00892
25 -5.8856 1.98705
26 0.1797 0.00000
27 0.3489 0.00000
28 0.4556 0.00000
29 0.6139 0.00000
30 0.8256 0.00000
31 1.3440 0.00000
32 1.4463 0.00000
33 1.4997 0.00000
34 1.5711 0.00000
35 1.7522 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3559 2.00000
2 -23.8255 2.00000
3 -23.7914 2.00000
4 -23.2421 2.00000
5 -14.3191 2.00000
6 -13.1124 2.00000
7 -13.0193 2.00000
8 -11.0732 2.00000
9 -10.4545 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.041 -0.020 0.004 0.051 0.026 -0.005
-16.763 20.570 0.052 0.026 -0.005 -0.065 -0.033 0.006
-0.041 0.052 -10.251 0.013 -0.040 12.663 -0.018 0.054
-0.020 0.026 0.013 -10.252 0.062 -0.018 12.664 -0.082
0.004 -0.005 -0.040 0.062 -10.347 0.054 -0.082 12.791
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0.026 -0.033 -0.018 12.664 -0.082 0.024 -15.564 0.111
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total augmentation occupancy for first ion, spin component: 1
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0.143 0.132 2.268 -0.029 0.079 0.281 -0.019 0.055
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-0.005 -0.002 0.055 -0.084 0.413 0.016 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 105.82975 1251.86479 -240.17393 -52.17117 -76.05411 -739.50815
Hartree 816.01726 1693.82633 574.78855 -48.07649 -50.06484 -480.41240
E(xc) -204.81387 -204.22041 -205.08635 -0.03065 -0.13149 -0.67135
Local -1500.57066 -3504.62294 -922.96450 102.36891 121.77337 1194.93713
n-local 13.99632 14.86365 15.71436 0.48147 0.25567 0.58193
augment 7.74427 6.93238 7.88038 -0.13141 0.09806 0.77121
Kinetic 752.15273 733.44057 759.43118 -3.95403 4.17396 24.59007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1111467 -0.3825838 -2.8772530 -1.5133730 0.0506272 0.2884372
in kB -3.3824315 -0.6129672 -4.6098695 -2.4246920 0.0811138 0.4621276
external PRESSURE = -2.8684227 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.191E+03 0.649E+02 0.380E+02 -.208E+03 -.733E+02 -.163E+01 0.166E+02 0.839E+01 -.109E-03 -.142E-03 0.260E-03
-.132E+03 -.436E+02 0.160E+03 0.136E+03 0.455E+02 -.178E+03 -.389E+01 -.172E+01 0.178E+02 0.712E-04 0.222E-03 -.133E-03
0.756E+02 0.662E+02 -.197E+03 -.717E+02 -.725E+02 0.217E+03 -.388E+01 0.630E+01 -.200E+02 -.877E-04 0.189E-04 0.176E-03
0.949E+02 -.142E+03 0.125E+02 -.107E+03 0.149E+03 -.206E+02 0.117E+02 -.654E+01 0.794E+01 0.204E-03 0.212E-03 0.400E-03
0.116E+03 0.145E+03 -.114E+02 -.119E+03 -.146E+03 0.111E+02 0.279E+01 0.185E+01 0.242E+00 -.284E-03 0.216E-03 0.507E-03
-.168E+03 0.815E+02 0.381E+02 0.172E+03 -.818E+02 -.383E+02 -.333E+01 0.179E+00 0.238E+00 0.201E-03 0.123E-03 -.616E-04
0.107E+03 -.893E+02 -.136E+03 -.109E+03 0.908E+02 0.139E+03 0.172E+01 -.147E+01 -.233E+01 -.626E-04 -.473E-03 0.428E-03
-.725E+02 -.160E+03 0.594E+02 0.755E+02 0.162E+03 -.607E+02 -.291E+01 -.219E+01 0.140E+01 0.205E-03 0.135E-03 -.120E-03
0.108E+02 0.422E+02 -.279E+02 -.109E+02 -.448E+02 0.297E+02 0.735E-01 0.265E+01 -.182E+01 -.413E-04 -.444E-04 0.290E-04
0.459E+02 0.149E+02 0.275E+02 -.484E+02 -.148E+02 -.296E+02 0.247E+01 -.126E+00 0.199E+01 -.265E-04 -.787E-05 0.481E-04
-.305E+02 0.247E+02 0.405E+02 0.318E+02 -.262E+02 -.432E+02 -.123E+01 0.132E+01 0.271E+01 0.504E-04 -.471E-04 -.691E-04
-.458E+02 0.782E+01 -.294E+02 0.480E+02 -.778E+01 0.319E+02 -.205E+01 -.152E+00 -.241E+01 0.536E-04 0.140E-04 0.570E-04
0.513E+02 -.156E+02 -.106E+02 -.544E+02 0.162E+02 0.104E+02 0.313E+01 -.572E+00 0.185E+00 -.236E-04 -.274E-04 0.914E-04
-.649E+01 -.239E+02 -.490E+02 0.776E+01 0.251E+02 0.516E+02 -.124E+01 -.121E+01 -.268E+01 -.805E-05 0.105E-04 0.473E-04
0.203E+00 -.296E+02 0.229E+02 0.232E+01 0.329E+02 -.261E+02 -.262E+01 -.298E+01 0.319E+01 0.328E-04 0.452E-04 0.453E-04
-.669E+00 -.306E+02 0.451E+02 -.237E-01 0.322E+02 -.479E+02 0.428E+00 -.151E+01 0.284E+01 0.243E-04 0.622E-04 -.379E-04
-.380E+02 -.346E+02 -.185E+02 0.401E+02 0.362E+02 0.203E+02 -.206E+01 -.166E+01 -.174E+01 -.231E-04 0.402E-04 0.992E-05
0.279E+02 -.153E+02 -.422E+01 -.307E+02 0.125E+02 0.743E+01 0.274E+01 0.299E+01 -.319E+01 0.420E-04 0.857E-04 0.373E-04
-----------------------------------------------------------------------------------------------
-.240E+00 -.118E+02 -.127E+02 0.213E-13 -.906E-13 -.266E-14 0.234E+00 0.118E+02 0.127E+02 0.219E-03 0.443E-03 0.171E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70132 2.24047 4.91158 -0.058734 -0.051911 0.010505
5.63325 4.64959 4.05950 0.115082 0.090504 -0.086909
3.24218 3.52712 6.78322 0.004947 -0.034746 0.089187
3.69439 5.80778 5.42387 0.043317 0.098065 -0.174765
3.30836 2.22248 5.78253 0.014512 0.021033 -0.000756
6.01492 3.11788 4.46473 0.119572 -0.162832 -0.004571
2.98191 5.14943 6.74491 -0.055353 -0.008278 0.089913
5.03767 6.10292 4.51219 0.054846 -0.180241 0.075238
3.27686 0.99830 6.62173 0.036422 -0.001328 -0.002518
2.15427 2.28154 4.84727 -0.024852 -0.045204 -0.073750
6.57830 2.50391 3.24383 0.078989 -0.156373 -0.019938
6.97511 3.17977 5.59745 0.077018 -0.110819 0.063116
1.52232 5.41872 6.65467 -0.003815 0.015925 -0.036715
3.56402 5.71935 7.98892 0.031421 0.008043 -0.015623
3.49603 8.28226 4.32245 -0.093808 0.311789 -0.059855
4.80884 6.80201 3.22705 -0.264343 0.024348 0.054055
6.00729 6.87439 5.33566 0.044638 -0.032887 0.068616
3.10384 7.84723 4.78903 -0.119863 0.214912 0.024770
-----------------------------------------------------------------------------------
total drift: -0.005922 0.000062 0.001479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1214915566 eV
energy without entropy= -91.1369145220 energy(sigma->0) = -91.12663255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.976 0.005 4.216
2 1.236 2.985 0.005 4.226
3 1.238 2.971 0.005 4.214
4 1.234 2.981 0.005 4.219
5 0.673 0.958 0.305 1.937
6 0.673 0.966 0.315 1.954
7 0.673 0.959 0.309 1.940
8 0.673 0.957 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.76 1.26 26.19
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.637
User time (sec): 152.817
System time (sec): 0.820
Elapsed time (sec): 153.804
Maximum memory used (kb): 888816.
Average memory used (kb): N/A
Minor page faults: 171567
Major page faults: 0
Voluntary context switches: 2282