iterations/neb0_image07_iter66_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 2024.09.29 23:33:27
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 0.471 0.219 0.485- 6 1.64 5 1.65
2 0.550 0.463 0.403- 6 1.63 8 1.63
3 0.331 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.588 0.550- 7 1.64 8 1.65
5 0.332 0.225 0.574- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.298 0.516 0.680- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.501 0.610 0.455- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.327 0.103 0.659- 5 1.49
10 0.216 0.234 0.480- 5 1.49
11 0.662 0.255 0.323- 6 1.48
12 0.692 0.327 0.558- 6 1.49
13 0.152 0.538 0.672- 7 1.48
14 0.355 0.571 0.806- 7 1.48
15 0.349 0.815 0.421- 18 0.74
16 0.482 0.684 0.329- 8 1.48
17 0.603 0.680 0.540- 8 1.49
18 0.321 0.776 0.477- 15 0.74
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470530220 0.219324420 0.484644620
0.550478340 0.463418460 0.403413240
0.331159720 0.355204540 0.674830280
0.367953500 0.587923820 0.550451480
0.332377890 0.224816570 0.573960260
0.599211160 0.312942740 0.443320230
0.298388970 0.515966400 0.680005030
0.501353220 0.610289440 0.455422510
0.327000240 0.103382380 0.659268650
0.216353850 0.233527480 0.480493810
0.662362280 0.254779870 0.322861700
0.692210870 0.326866980 0.558372650
0.151975890 0.538376290 0.671948940
0.354778770 0.571180600 0.805573120
0.348690920 0.814627110 0.420502100
0.481984770 0.684369700 0.328984930
0.602647150 0.679653210 0.540014080
0.320628380 0.775867960 0.476990320
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)
0.47053022 0.21932442 0.48464462
0.55047834 0.46341846 0.40341324
0.33115972 0.35520454 0.67483028
0.36795350 0.58792382 0.55045148
0.33237789 0.22481657 0.57396026
0.59921116 0.31294274 0.44332023
0.29838897 0.51596640 0.68000503
0.50135322 0.61028944 0.45542251
0.32700024 0.10338238 0.65926865
0.21635385 0.23352748 0.48049381
0.66236228 0.25477987 0.32286170
0.69221087 0.32686698 0.55837265
0.15197589 0.53837629 0.67194894
0.35477877 0.57118060 0.80557312
0.34869092 0.81462711 0.42050210
0.48198477 0.68436970 0.32898493
0.60264715 0.67965321 0.54001408
0.32062838 0.77586796 0.47699032
position of ions in cartesian coordinates (Angst):
4.70530220 2.19324420 4.84644620
5.50478340 4.63418460 4.03413240
3.31159720 3.55204540 6.74830280
3.67953500 5.87923820 5.50451480
3.32377890 2.24816570 5.73960260
5.99211160 3.12942740 4.43320230
2.98388970 5.15966400 6.80005030
5.01353220 6.10289440 4.55422510
3.27000240 1.03382380 6.59268650
2.16353850 2.33527480 4.80493810
6.62362280 2.54779870 3.22861700
6.92210870 3.26866980 5.58372650
1.51975890 5.38376290 6.71948940
3.54778770 5.71180600 8.05573120
3.48690920 8.14627110 4.20502100
4.81984770 6.84369700 3.28984930
6.02647150 6.79653210 5.40014080
3.20628380 7.75867960 4.76990320
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3786058E+03 (-0.1428663E+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 = 1131.78915156
-Hartree energ DENC = -2920.32445411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47864631
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00533288
eigenvalues EBANDS = -266.06774296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.60575168 eV
energy without entropy = 378.60041880 energy(sigma->0) = 378.60397405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3741748E+03 (-0.3608492E+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 = 1131.78915156
-Hartree energ DENC = -2920.32445411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47864631
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00572874
eigenvalues EBANDS = -640.24297636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.43091414 eV
energy without entropy = 4.42518540 energy(sigma->0) = 4.42900456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1008544E+03 (-0.1005269E+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 = 1131.78915156
-Hartree energ DENC = -2920.32445411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47864631
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01552733
eigenvalues EBANDS = -741.10719897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.42350988 eV
energy without entropy = -96.43903721 energy(sigma->0) = -96.42868566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4480989E+01 (-0.4470531E+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 = 1131.78915156
-Hartree energ DENC = -2920.32445411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47864631
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02116802
eigenvalues EBANDS = -745.59382824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.90449846 eV
energy without entropy = -100.92566648 energy(sigma->0) = -100.91155447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8776918E-01 (-0.8773175E-01)
number of electron 50.0000022 magnetization
augmentation part 2.7008364 magnetization
Broyden mixing:
rms(total) = 0.22818E+01 rms(broyden)= 0.22810E+01
rms(prec ) = 0.27833E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -2920.32445411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.47864631
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02073081
eigenvalues EBANDS = -745.68116021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99226764 eV
energy without entropy = -101.01299845 energy(sigma->0) = -100.99917791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8657560E+01 (-0.3066810E+01)
number of electron 50.0000018 magnetization
augmentation part 2.1357683 magnetization
Broyden mixing:
rms(total) = 0.11962E+01 rms(broyden)= 0.11958E+01
rms(prec ) = 0.13295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3022.57063740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26148127
PAW double counting = 3171.62669053 -3110.02509366
entropy T*S EENTRO = 0.02067883
eigenvalues EBANDS = -640.07213024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.33470791 eV
energy without entropy = -92.35538674 energy(sigma->0) = -92.34160085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8888965E+00 (-0.1675644E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0476456 magnetization
Broyden mixing:
rms(total) = 0.48293E+00 rms(broyden)= 0.48287E+00
rms(prec ) = 0.58801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1096 1.4522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3049.90285752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.45643759
PAW double counting = 4920.86540718 -4859.39966252
entropy T*S EENTRO = 0.01760237
eigenvalues EBANDS = -613.90704129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44581145 eV
energy without entropy = -91.46341381 energy(sigma->0) = -91.45167890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3860290E+00 (-0.5670004E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0668920 magnetization
Broyden mixing:
rms(total) = 0.16268E+00 rms(broyden)= 0.16266E+00
rms(prec ) = 0.22320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1824 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3065.99004803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.75879437
PAW double counting = 5703.20554643 -5641.75294036
entropy T*S EENTRO = 0.01537465
eigenvalues EBANDS = -598.72081229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05978249 eV
energy without entropy = -91.07515713 energy(sigma->0) = -91.06490737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8496902E-01 (-0.1326675E-01)
number of electron 50.0000018 magnetization
augmentation part 2.0692547 magnetization
Broyden mixing:
rms(total) = 0.42963E-01 rms(broyden)= 0.42941E-01
rms(prec ) = 0.87589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.4599 1.0978 1.0978 1.7025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3081.98455410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75072257
PAW double counting = 6003.55080138 -5942.15310273
entropy T*S EENTRO = 0.01517134
eigenvalues EBANDS = -583.57815468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97481347 eV
energy without entropy = -90.98998480 energy(sigma->0) = -90.97987058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1004499E-01 (-0.4873778E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0584133 magnetization
Broyden mixing:
rms(total) = 0.31358E-01 rms(broyden)= 0.31345E-01
rms(prec ) = 0.54400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6335
2.4677 2.4677 0.9369 1.1477 1.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3092.51340497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16329333
PAW double counting = 6020.56111451 -5959.17916956
entropy T*S EENTRO = 0.01546273
eigenvalues EBANDS = -573.43636728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96476848 eV
energy without entropy = -90.98023121 energy(sigma->0) = -90.96992272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4375538E-02 (-0.1245234E-02)
number of electron 50.0000017 magnetization
augmentation part 2.0652372 magnetization
Broyden mixing:
rms(total) = 0.13953E-01 rms(broyden)= 0.13946E-01
rms(prec ) = 0.30144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.7904 2.1201 1.7165 0.9390 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3093.60808786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06208750
PAW double counting = 5933.71238693 -5872.28327542
entropy T*S EENTRO = 0.01534176
eigenvalues EBANDS = -572.29189970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.96914402 eV
energy without entropy = -90.98448578 energy(sigma->0) = -90.97425794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3185628E-02 (-0.3686466E-03)
number of electron 50.0000018 magnetization
augmentation part 2.0672198 magnetization
Broyden mixing:
rms(total) = 0.14146E-01 rms(broyden)= 0.14144E-01
rms(prec ) = 0.22373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7276
3.3391 2.6486 1.8140 1.0146 1.0146 1.1312 1.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3096.47024830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.14763473
PAW double counting = 5948.19962154 -5886.76368447
entropy T*S EENTRO = 0.01530448
eigenvalues EBANDS = -569.52526037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97232965 eV
energy without entropy = -90.98763412 energy(sigma->0) = -90.97743114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3694974E-02 (-0.2182110E-03)
number of electron 50.0000017 magnetization
augmentation part 2.0635807 magnetization
Broyden mixing:
rms(total) = 0.53044E-02 rms(broyden)= 0.52990E-02
rms(prec ) = 0.10023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
4.1395 2.5190 2.2248 0.9564 1.0705 1.0705 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3098.11595547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.16815584
PAW double counting = 5950.57758379 -5889.14503513
entropy T*S EENTRO = 0.01538989
eigenvalues EBANDS = -567.90046629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97602462 eV
energy without entropy = -90.99141451 energy(sigma->0) = -90.98115458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2583531E-02 (-0.6372220E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0626306 magnetization
Broyden mixing:
rms(total) = 0.52664E-02 rms(broyden)= 0.52653E-02
rms(prec ) = 0.77993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
5.3982 2.6369 2.3942 1.5358 0.9174 1.0969 1.0969 1.0278 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3098.97762976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.19225775
PAW double counting = 5961.82828539 -5900.39751265
entropy T*S EENTRO = 0.01540449
eigenvalues EBANDS = -567.06371614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97860815 eV
energy without entropy = -90.99401264 energy(sigma->0) = -90.98374298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2775332E-02 (-0.2959672E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0627591 magnetization
Broyden mixing:
rms(total) = 0.35607E-02 rms(broyden)= 0.35603E-02
rms(prec ) = 0.49763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
6.3262 2.8060 2.4156 2.0294 0.9476 0.9476 1.0900 1.0900 1.0745 1.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.21294090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.18998176
PAW double counting = 5959.60059975 -5898.17136137
entropy T*S EENTRO = 0.01541482
eigenvalues EBANDS = -566.82738030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98138348 eV
energy without entropy = -90.99679831 energy(sigma->0) = -90.98652176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1202095E-02 (-0.3787263E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0644516 magnetization
Broyden mixing:
rms(total) = 0.24976E-02 rms(broyden)= 0.24954E-02
rms(prec ) = 0.33416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0566
6.8767 3.3368 2.6184 1.9810 1.4606 1.1084 1.1084 1.1433 1.1433 0.9226
0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3098.99927974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17176936
PAW double counting = 5951.95233058 -5890.51966458
entropy T*S EENTRO = 0.01539937
eigenvalues EBANDS = -567.02744333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98258558 eV
energy without entropy = -90.99798495 energy(sigma->0) = -90.98771870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6017385E-03 (-0.1068353E-04)
number of electron 50.0000017 magnetization
augmentation part 2.0639613 magnetization
Broyden mixing:
rms(total) = 0.10803E-02 rms(broyden)= 0.10794E-02
rms(prec ) = 0.13905E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.1514 3.6089 2.6223 2.2238 1.8102 1.0904 1.0904 1.1050 1.1050 0.9223
0.9223 0.7842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.05336239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17515110
PAW double counting = 5955.24377956 -5893.81227954
entropy T*S EENTRO = 0.01540675
eigenvalues EBANDS = -566.97618555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98318732 eV
energy without entropy = -90.99859407 energy(sigma->0) = -90.98832290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1582414E-03 (-0.2549482E-05)
number of electron 50.0000017 magnetization
augmentation part 2.0638144 magnetization
Broyden mixing:
rms(total) = 0.71724E-03 rms(broyden)= 0.71708E-03
rms(prec ) = 0.92244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0310
7.3554 3.9675 2.5017 2.5017 1.8108 1.0914 1.0914 1.1340 1.1340 1.0211
1.0211 0.9043 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.01870579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17368852
PAW double counting = 5955.34067863 -5893.90904332
entropy T*S EENTRO = 0.01540810
eigenvalues EBANDS = -567.00967445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98334556 eV
energy without entropy = -90.99875365 energy(sigma->0) = -90.98848159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.6422224E-04 (-0.9029973E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0637885 magnetization
Broyden mixing:
rms(total) = 0.26437E-03 rms(broyden)= 0.26394E-03
rms(prec ) = 0.36635E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
7.5298 4.2407 2.5667 2.5109 1.6959 1.1371 1.1371 1.2119 1.2119 1.1851
1.1238 0.9434 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.00290971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17292246
PAW double counting = 5955.23034990 -5893.79872571
entropy T*S EENTRO = 0.01541027
eigenvalues EBANDS = -567.02475974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98340978 eV
energy without entropy = -90.99882004 energy(sigma->0) = -90.98854653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3469511E-04 (-0.5063965E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0638121 magnetization
Broyden mixing:
rms(total) = 0.29740E-03 rms(broyden)= 0.29731E-03
rms(prec ) = 0.38042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.8462 4.6936 2.6587 2.6587 1.9062 1.9062 1.0730 1.0730 1.1174 1.1174
1.0385 1.0385 0.9312 0.9312 0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.00036247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17274816
PAW double counting = 5955.41449852 -5893.98285940
entropy T*S EENTRO = 0.01540991
eigenvalues EBANDS = -567.02718196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98344447 eV
energy without entropy = -90.99885439 energy(sigma->0) = -90.98858111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.1932509E-04 (-0.2033759E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0637993 magnetization
Broyden mixing:
rms(total) = 0.21031E-03 rms(broyden)= 0.21030E-03
rms(prec ) = 0.26761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0593
7.9492 4.9151 2.9733 2.5227 2.1310 1.7392 1.1853 1.1853 1.1842 1.1842
1.1401 1.1401 0.9596 0.9596 0.9216 0.8591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.00399247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17308827
PAW double counting = 5955.79800715 -5894.36647804
entropy T*S EENTRO = 0.01540920
eigenvalues EBANDS = -567.02380066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98346380 eV
energy without entropy = -90.99887300 energy(sigma->0) = -90.98860020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.6825971E-05 (-0.2553786E-06)
number of electron 50.0000017 magnetization
augmentation part 2.0637993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1131.78915156
-Hartree energ DENC = -3099.01673194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.17390520
PAW double counting = 5956.13062212 -5894.69925241
entropy T*S EENTRO = 0.01540905
eigenvalues EBANDS = -567.01172541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.98347063 eV
energy without entropy = -90.99887968 energy(sigma->0) = -90.98860698
--------------------------------------------------------------------------------------------------------
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 -79.6807 2 -79.6469 3 -79.7185 4 -79.7399 5 -93.1407
6 -93.0636 7 -93.1609 8 -93.1434 9 -39.6688 10 -39.6493
11 -39.7059 12 -39.6508 13 -39.7400 14 -39.7506 15 -40.4178
16 -39.6876 17 -39.6533 18 -40.5462
E-fermi : -5.7335 XC(G=0): -2.5702 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3591 2.00000
2 -23.8140 2.00000
3 -23.7981 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.059 0.029 -0.005 -0.075 -0.037 0.006
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-0.023 0.029 0.010 -10.251 0.060 -0.014 12.662 -0.081
0.004 -0.005 -0.038 0.060 -10.342 0.051 -0.081 12.785
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total augmentation occupancy for first ion, spin component: 1
3.006 0.570 0.163 0.077 -0.014 0.066 0.032 -0.006
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0.163 0.151 2.273 -0.027 0.076 0.284 -0.015 0.052
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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 49.61689 1273.77469 -191.60458 -65.71877 -45.50691 -729.85185
Hartree 772.21408 1715.59925 611.17981 -52.46841 -34.65987 -474.87814
E(xc) -204.93438 -204.25777 -205.11304 -0.09539 -0.11286 -0.63645
Local -1402.19809 -3548.49988 -1006.20112 118.43336 77.30929 1180.82385
n-local 14.37712 14.41793 15.99284 0.45676 0.69289 0.17283
augment 7.69265 6.97508 7.76630 -0.05289 -0.03831 0.78869
Kinetic 753.81144 734.90710 757.52271 -2.05495 1.59339 23.79687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8872409 0.4494530 -2.9240295 -1.5002910 -0.7223879 0.2157987
in kB -3.0236945 0.7201034 -4.6848139 -2.4037322 -1.1573936 0.3457477
external PRESSURE = -2.3294683 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.199E+03 0.698E+02 0.381E+02 -.218E+03 -.793E+02 -.162E+01 0.190E+02 0.949E+01 -.912E-06 -.566E-03 -.245E-03
-.113E+03 -.417E+02 0.171E+03 0.113E+03 0.427E+02 -.190E+03 0.257E+00 -.100E+01 0.190E+02 0.267E-04 0.816E-04 -.748E-03
0.658E+02 0.701E+02 -.193E+03 -.596E+02 -.766E+02 0.212E+03 -.619E+01 0.630E+01 -.184E+02 0.470E-04 -.225E-03 0.384E-03
0.925E+02 -.150E+03 0.256E+00 -.104E+03 0.159E+03 -.717E+01 0.115E+02 -.897E+01 0.666E+01 -.560E-03 0.593E-03 -.248E-03
0.120E+03 0.140E+03 -.115E+02 -.123E+03 -.142E+03 0.113E+02 0.267E+01 0.214E+01 0.171E+00 0.259E-03 0.106E-03 0.278E-04
-.174E+03 0.772E+02 0.391E+02 0.177E+03 -.770E+02 -.390E+02 -.312E+01 -.292E+00 -.401E-01 -.415E-03 0.257E-03 -.177E-03
0.110E+03 -.835E+02 -.143E+03 -.112E+03 0.848E+02 0.145E+03 0.168E+01 -.134E+01 -.212E+01 0.454E-03 0.277E-03 -.783E-03
-.790E+02 -.157E+03 0.560E+02 0.824E+02 0.159E+03 -.575E+02 -.324E+01 -.209E+01 0.163E+01 -.759E-03 -.512E-03 0.319E-03
0.118E+02 0.421E+02 -.282E+02 -.119E+02 -.447E+02 0.300E+02 0.112E+00 0.262E+01 -.185E+01 -.189E-05 -.575E-04 0.198E-04
0.463E+02 0.140E+02 0.274E+02 -.487E+02 -.139E+02 -.293E+02 0.244E+01 -.174E+00 0.197E+01 -.238E-04 -.118E-04 -.168E-04
-.324E+02 0.232E+02 0.397E+02 0.338E+02 -.245E+02 -.424E+02 -.138E+01 0.125E+01 0.266E+01 0.360E-05 -.203E-04 -.646E-04
-.463E+02 0.592E+01 -.298E+02 0.483E+02 -.575E+01 0.323E+02 -.198E+01 -.327E+00 -.245E+01 0.395E-04 0.855E-05 0.398E-04
0.518E+02 -.141E+02 -.114E+02 -.551E+02 0.146E+02 0.112E+02 0.317E+01 -.482E+00 0.170E+00 -.287E-04 0.185E-04 0.342E-05
-.589E+01 -.229E+02 -.494E+02 0.716E+01 0.241E+02 0.522E+02 -.122E+01 -.120E+01 -.272E+01 0.224E-04 0.401E-04 0.474E-04
0.428E+01 -.310E+02 0.279E+02 -.241E+01 0.343E+02 -.322E+02 -.193E+01 -.275E+01 0.401E+01 0.248E-05 -.240E-04 0.638E-04
-.260E+01 -.315E+02 0.446E+02 0.205E+01 0.331E+02 -.474E+02 0.358E+00 -.161E+01 0.282E+01 -.715E-05 0.141E-04 -.353E-04
-.401E+02 -.329E+02 -.194E+02 0.422E+02 0.343E+02 0.212E+02 -.212E+01 -.149E+01 -.178E+01 -.182E-04 0.309E-04 0.190E-04
0.258E+02 -.205E+02 -.532E+01 -.282E+02 0.179E+02 0.958E+01 0.208E+01 0.276E+01 -.401E+01 0.430E-04 -.876E-04 0.590E-04
-----------------------------------------------------------------------------------------------
-.142E+01 -.123E+02 -.152E+02 -.639E-13 0.391E-13 0.675E-13 0.143E+01 0.124E+02 0.152E+02 -.917E-03 -.769E-04 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70530 2.19324 4.84645 0.001189 -0.006166 0.075819
5.50478 4.63418 4.03413 0.141490 0.015981 -0.114592
3.31160 3.55205 6.74830 -0.002081 -0.175449 0.078056
3.67953 5.87924 5.50451 0.101722 0.078921 -0.251631
3.32378 2.24817 5.73960 -0.056784 -0.051604 0.026530
5.99211 3.12943 4.43320 0.030885 -0.081251 0.029332
2.98389 5.15966 6.80005 0.031423 -0.064522 -0.067822
5.01353 6.10289 4.55423 0.132791 -0.111493 0.120230
3.27000 1.03382 6.59269 0.002248 -0.012607 -0.028097
2.16354 2.33527 4.80494 0.031623 -0.017103 0.026025
6.62362 2.54780 3.22862 0.054417 -0.138979 -0.003093
6.92211 3.26867 5.58373 0.095531 -0.158984 0.081196
1.51976 5.38376 6.71949 -0.072128 0.020173 -0.027558
3.54779 5.71181 8.05573 0.050744 -0.013301 0.060130
3.48691 8.14627 4.20502 -0.054214 0.567980 -0.281965
4.81985 6.84370 3.28985 -0.193030 -0.003483 0.025653
6.02647 6.79653 5.40014 0.066125 -0.070781 -0.006085
3.20628 7.75868 4.76990 -0.361950 0.222668 0.257870
-----------------------------------------------------------------------------------
total drift: 0.001636 0.011719 -0.019221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9834706251 eV
energy without entropy= -90.9988796801 energy(sigma->0) = -90.98860698
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.970 0.005 4.213
2 1.237 2.984 0.005 4.226
3 1.237 2.972 0.005 4.214
4 1.234 2.981 0.005 4.220
5 0.673 0.954 0.302 1.929
6 0.674 0.967 0.312 1.953
7 0.674 0.963 0.311 1.947
8 0.674 0.956 0.307 1.937
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.162 0.001 0.000 0.163
16 0.154 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.002 0.000 0.161
--------------------------------------------------
tot 9.18 15.76 1.25 26.19
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.921
User time (sec): 157.037
System time (sec): 0.884
Elapsed time (sec): 158.086
Maximum memory used (kb): 894804.
Average memory used (kb): N/A
Minor page faults: 164233
Major page faults: 0
Voluntary context switches: 2567