./iterations/neb0_image07_iter19_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 21:20:56
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 0.485- 6 1.65 5 1.65
2 0.555 0.462 0.391- 6 1.67 8 1.68
3 0.331 0.361 0.672- 5 1.63 7 1.65
4 0.360 0.603 0.549- 7 1.70 8 1.73
5 0.332 0.228 0.577- 9 1.49 10 1.51 3 1.63 1 1.65
6 0.603 0.310 0.440- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.291 0.521 0.680- 14 1.54 13 1.56 3 1.65 4 1.70
8 0.496 0.611 0.442- 17 1.50 16 1.57 2 1.68 4 1.73
9 0.333 0.109 0.668- 5 1.49
10 0.215 0.228 0.482- 5 1.51
11 0.665 0.235 0.326- 6 1.50
12 0.697 0.323 0.556- 6 1.50
13 0.136 0.519 0.695- 7 1.56
14 0.343 0.558 0.821- 7 1.54
15 0.338 0.815 0.419- 18 0.73
16 0.521 0.683 0.306- 8 1.57
17 0.596 0.677 0.532- 8 1.50
18 0.326 0.804 0.490- 15 0.73
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)
0.469784300 0.224041940 0.485340970
0.554862140 0.462374500 0.391313360
0.330681060 0.360898420 0.672112240
0.360315800 0.603242910 0.548690650
0.332450040 0.228078980 0.576853630
0.602681110 0.310231120 0.439875270
0.291000810 0.521112070 0.680247370
0.496469290 0.610872400 0.442331090
0.333281870 0.109493590 0.667630030
0.215302220 0.227761940 0.482369280
0.665439270 0.235266800 0.326470620
0.697344080 0.323139430 0.555580700
0.135979870 0.518649490 0.695017670
0.342849150 0.558492850 0.820706900
0.337557560 0.814794530 0.418856630
0.521409230 0.683092450 0.305592790
0.596232880 0.676710890 0.532235310
0.326445480 0.804263670 0.489833490
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)
0.46978430 0.22404194 0.48534097
0.55486214 0.46237450 0.39131336
0.33068106 0.36089842 0.67211224
0.36031580 0.60324291 0.54869065
0.33245004 0.22807898 0.57685363
0.60268111 0.31023112 0.43987527
0.29100081 0.52111207 0.68024737
0.49646929 0.61087240 0.44233109
0.33328187 0.10949359 0.66763003
0.21530222 0.22776194 0.48236928
0.66543927 0.23526680 0.32647062
0.69734408 0.32313943 0.55558070
0.13597987 0.51864949 0.69501767
0.34284915 0.55849285 0.82070690
0.33755756 0.81479453 0.41885663
0.52140923 0.68309245 0.30559279
0.59623288 0.67671089 0.53223531
0.32644548 0.80426367 0.48983349
position of ions in cartesian coordinates (Angst):
4.69784300 2.24041940 4.85340970
5.54862140 4.62374500 3.91313360
3.30681060 3.60898420 6.72112240
3.60315800 6.03242910 5.48690650
3.32450040 2.28078980 5.76853630
6.02681110 3.10231120 4.39875270
2.91000810 5.21112070 6.80247370
4.96469290 6.10872400 4.42331090
3.33281870 1.09493590 6.67630030
2.15302220 2.27761940 4.82369280
6.65439270 2.35266800 3.26470620
6.97344080 3.23139430 5.55580700
1.35979870 5.18649490 6.95017670
3.42849150 5.58492850 8.20706900
3.37557560 8.14794530 4.18856630
5.21409230 6.83092450 3.05592790
5.96232880 6.76710890 5.32235310
3.26445480 8.04263670 4.89833490
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3656570E+03 (-0.1426600E+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 = 1034.24049324
-Hartree energ DENC = -2836.02578899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71185824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00675392
eigenvalues EBANDS = -264.98760610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.65702046 eV
energy without entropy = 365.66377438 energy(sigma->0) = 365.65927176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3628693E+03 (-0.3503303E+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 = 1034.24049324
-Hartree energ DENC = -2836.02578899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71185824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00197891
eigenvalues EBANDS = -627.86566454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.78769485 eV
energy without entropy = 2.78571594 energy(sigma->0) = 2.78703522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9841426E+02 (-0.9805199E+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 = 1034.24049324
-Hartree energ DENC = -2836.02578899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71185824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01352017
eigenvalues EBANDS = -726.29146799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62656734 eV
energy without entropy = -95.64008751 energy(sigma->0) = -95.63107407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4228013E+01 (-0.4214292E+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 = 1034.24049324
-Hartree energ DENC = -2836.02578899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71185824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01500276
eigenvalues EBANDS = -730.52096368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85458044 eV
energy without entropy = -99.86958320 energy(sigma->0) = -99.85958136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8338255E-01 (-0.8334863E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6879574 magnetization
Broyden mixing:
rms(total) = 0.21889E+01 rms(broyden)= 0.21880E+01
rms(prec ) = 0.27027E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2836.02578899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.71185824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01484144
eigenvalues EBANDS = -730.60418491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93796300 eV
energy without entropy = -99.95280444 energy(sigma->0) = -99.94291014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8526254E+01 (-0.3091781E+01)
number of electron 50.0000024 magnetization
augmentation part 2.1041474 magnetization
Broyden mixing:
rms(total) = 0.11409E+01 rms(broyden)= 0.11406E+01
rms(prec ) = 0.12735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2935.87197101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.39003020
PAW double counting = 3025.92544554 -2964.21742337
entropy T*S EENTRO = 0.01324949
eigenvalues EBANDS = -627.52668432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41170903 eV
energy without entropy = -91.42495852 energy(sigma->0) = -91.41612553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8030595E+00 (-0.1671980E+00)
number of electron 50.0000023 magnetization
augmentation part 2.0216863 magnetization
Broyden mixing:
rms(total) = 0.47521E+00 rms(broyden)= 0.47515E+00
rms(prec ) = 0.58124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2506
1.1122 1.3889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2958.83886588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.31129163
PAW double counting = 4505.06798594 -4443.41312922
entropy T*S EENTRO = 0.01406368
eigenvalues EBANDS = -605.62564012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60864953 eV
energy without entropy = -90.62271321 energy(sigma->0) = -90.61333743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3648479E+00 (-0.6282974E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0437228 magnetization
Broyden mixing:
rms(total) = 0.16691E+00 rms(broyden)= 0.16689E+00
rms(prec ) = 0.22713E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4427
2.1275 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2973.73979114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.54777072
PAW double counting = 5161.68468596 -5100.01447186
entropy T*S EENTRO = 0.01368966
eigenvalues EBANDS = -591.61132938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24380161 eV
energy without entropy = -90.25749127 energy(sigma->0) = -90.24836483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8336858E-01 (-0.1278593E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0408161 magnetization
Broyden mixing:
rms(total) = 0.47018E-01 rms(broyden)= 0.46995E-01
rms(prec ) = 0.88439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.3809 1.0570 1.0570 1.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2989.49457259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52838336
PAW double counting = 5401.87048394 -5340.25794965
entropy T*S EENTRO = 0.01356340
eigenvalues EBANDS = -576.69598592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16043303 eV
energy without entropy = -90.17399643 energy(sigma->0) = -90.16495416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1004221E-01 (-0.2902437E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0347232 magnetization
Broyden mixing:
rms(total) = 0.27825E-01 rms(broyden)= 0.27816E-01
rms(prec ) = 0.54940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
2.4748 2.4748 0.9838 1.1436 1.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -2997.24736877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85156116
PAW double counting = 5420.35398933 -5358.74992152
entropy T*S EENTRO = 0.01393070
eigenvalues EBANDS = -569.24822616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15039082 eV
energy without entropy = -90.16432153 energy(sigma->0) = -90.15503439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4413731E-02 (-0.1379040E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0423168 magnetization
Broyden mixing:
rms(total) = 0.20414E-01 rms(broyden)= 0.20403E-01
rms(prec ) = 0.35233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
2.3954 2.3954 0.9764 0.9764 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3000.39211819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83817273
PAW double counting = 5340.15132171 -5278.50945463
entropy T*S EENTRO = 0.01456151
eigenvalues EBANDS = -566.13293211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15480455 eV
energy without entropy = -90.16936606 energy(sigma->0) = -90.15965839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5903672E-03 (-0.3442443E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0378553 magnetization
Broyden mixing:
rms(total) = 0.11205E-01 rms(broyden)= 0.11201E-01
rms(prec ) = 0.24556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5703
2.6169 2.6169 1.3309 1.3309 0.9267 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3002.12272284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92184657
PAW double counting = 5365.47810118 -5303.84443073
entropy T*S EENTRO = 0.01434490
eigenvalues EBANDS = -564.47817843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.15539492 eV
energy without entropy = -90.16973982 energy(sigma->0) = -90.16017655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 686
total energy-change (2. order) :-0.4860971E-02 (-0.5197880E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0386196 magnetization
Broyden mixing:
rms(total) = 0.11220E-01 rms(broyden)= 0.11211E-01
rms(prec ) = 0.17370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
3.3746 2.2371 2.2371 0.9373 1.1048 1.1048 0.9509 0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3004.14928656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93985098
PAW double counting = 5357.39437169 -5295.74419864
entropy T*S EENTRO = 0.01401593
eigenvalues EBANDS = -562.49065373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16025589 eV
energy without entropy = -90.17427182 energy(sigma->0) = -90.16492787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1338847E-02 (-0.9866190E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0371327 magnetization
Broyden mixing:
rms(total) = 0.62821E-02 rms(broyden)= 0.62807E-02
rms(prec ) = 0.10381E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6153
3.8235 2.5898 2.1318 1.0143 1.0143 1.0996 1.0996 0.9274 0.8377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.11331397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96711805
PAW double counting = 5364.17093032 -5302.52413173
entropy T*S EENTRO = 0.01426453
eigenvalues EBANDS = -561.55210638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16159474 eV
energy without entropy = -90.17585927 energy(sigma->0) = -90.16634958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2379954E-02 (-0.1123743E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0374610 magnetization
Broyden mixing:
rms(total) = 0.35876E-02 rms(broyden)= 0.35800E-02
rms(prec ) = 0.62395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7753
5.3207 2.7062 2.2089 1.5073 1.0312 1.0312 1.0745 1.0745 0.8990 0.8990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.44087593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96012111
PAW double counting = 5359.85903646 -5298.21227797
entropy T*S EENTRO = 0.01445278
eigenvalues EBANDS = -561.22007558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16397469 eV
energy without entropy = -90.17842748 energy(sigma->0) = -90.16879229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1948299E-02 (-0.2156024E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0372237 magnetization
Broyden mixing:
rms(total) = 0.26909E-02 rms(broyden)= 0.26906E-02
rms(prec ) = 0.40024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8100
6.0536 2.7249 2.2522 1.8849 1.0205 1.0205 1.0865 1.0865 0.9200 0.9299
0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.72691651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96207660
PAW double counting = 5361.98134520 -5300.33537497
entropy T*S EENTRO = 0.01441492
eigenvalues EBANDS = -560.93711268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16592299 eV
energy without entropy = -90.18033791 energy(sigma->0) = -90.17072796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9666847E-03 (-0.1261716E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0373877 magnetization
Broyden mixing:
rms(total) = 0.89972E-03 rms(broyden)= 0.89821E-03
rms(prec ) = 0.18111E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9405
6.9062 3.0966 2.6445 1.9110 1.6519 1.0434 1.0434 1.0906 1.0906 0.9367
0.9354 0.9354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.74589347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95868318
PAW double counting = 5361.46059164 -5299.81469224
entropy T*S EENTRO = 0.01438093
eigenvalues EBANDS = -560.91560416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16688968 eV
energy without entropy = -90.18127061 energy(sigma->0) = -90.17168332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.6919420E-03 (-0.7750660E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0374533 magnetization
Broyden mixing:
rms(total) = 0.85750E-03 rms(broyden)= 0.85708E-03
rms(prec ) = 0.11551E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9360
7.1217 3.4913 2.6080 2.1528 1.5549 1.0409 1.0409 1.1324 1.1324 1.0366
1.0366 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.69360893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95574491
PAW double counting = 5362.33485644 -5300.68907529
entropy T*S EENTRO = 0.01436585
eigenvalues EBANDS = -560.96550903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16758162 eV
energy without entropy = -90.18194747 energy(sigma->0) = -90.17237024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1187107E-03 (-0.6644079E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0374428 magnetization
Broyden mixing:
rms(total) = 0.51170E-03 rms(broyden)= 0.51166E-03
rms(prec ) = 0.68831E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0215
7.6141 4.2254 2.6904 2.3565 1.6916 1.0463 1.0463 1.3512 1.3512 1.0867
1.0867 0.9273 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.68501430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95488875
PAW double counting = 5361.93080455 -5300.28492675
entropy T*S EENTRO = 0.01437721
eigenvalues EBANDS = -560.97347422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16770033 eV
energy without entropy = -90.18207753 energy(sigma->0) = -90.17249273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.7798035E-04 (-0.1375721E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0373898 magnetization
Broyden mixing:
rms(total) = 0.28018E-03 rms(broyden)= 0.27982E-03
rms(prec ) = 0.37788E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9012
7.6012 4.2214 2.6594 2.3243 1.7471 1.0485 1.0485 1.2842 1.2842 1.0806
1.0806 0.9251 0.9085 0.9085 0.3960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.67450274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95456937
PAW double counting = 5361.89107505 -5300.24509128
entropy T*S EENTRO = 0.01438818
eigenvalues EBANDS = -560.98386131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16777831 eV
energy without entropy = -90.18216649 energy(sigma->0) = -90.17257437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8962702E-06 (-0.1565847E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0373898 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1034.24049324
-Hartree energ DENC = -3005.67187793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95445007
PAW double counting = 5361.87865211 -5300.23263735
entropy T*S EENTRO = 0.01438609
eigenvalues EBANDS = -560.98639663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16777920 eV
energy without entropy = -90.18216530 energy(sigma->0) = -90.17257457
--------------------------------------------------------------------------------------------------------
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 -79.5534 2 -79.6267 3 -79.6650 4 -79.8010 5 -93.0791
6 -93.1609 7 -93.5118 8 -93.6043 9 -39.5751 10 -39.5711
11 -39.7018 12 -39.6053 13 -39.6272 14 -39.5504 15 -40.6720
16 -39.7318 17 -39.3994 18 -40.7787
E-fermi : -5.5999 XC(G=0): -2.6088 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1375 2.00000
2 -23.6574 2.00000
3 -23.5548 2.00000
4 -23.0932 2.00000
5 -14.1354 2.00000
6 -12.9726 2.00000
7 -12.9038 2.00000
8 -10.9782 2.00000
9 -10.3223 2.00000
10 -9.9115 2.00000
11 -9.4917 2.00000
12 -9.1564 2.00000
13 -9.0725 2.00000
14 -8.8382 2.00000
15 -8.4922 2.00000
16 -8.3153 2.00000
17 -7.9607 2.00000
18 -7.5815 2.00000
19 -7.4654 2.00000
20 -7.0987 2.00000
21 -6.7831 2.00000
22 -6.6271 2.00000
23 -6.1213 2.00142
24 -6.0456 2.00714
25 -5.7615 1.98419
26 -0.5162 -0.00000
27 0.1434 0.00000
28 0.3589 0.00000
29 0.5825 0.00000
30 0.6109 0.00000
31 1.0489 0.00000
32 1.3143 0.00000
33 1.4258 0.00000
34 1.4965 0.00000
35 1.7161 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1379 2.00000
2 -23.6579 2.00000
3 -23.5553 2.00000
4 -23.0938 2.00000
5 -14.1356 2.00000
6 -12.9728 2.00000
7 -12.9043 2.00000
8 -10.9787 2.00000
9 -10.3210 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
13.659 -16.734 -0.042 -0.022 0.001 0.053 0.028 -0.002
-16.734 20.532 0.054 0.028 -0.002 -0.068 -0.035 0.002
-0.042 0.054 -10.221 0.011 -0.037 12.621 -0.015 0.049
-0.022 0.028 0.011 -10.226 0.062 -0.015 12.629 -0.083
0.001 -0.002 -0.037 0.062 -10.317 0.049 -0.083 12.750
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0.028 -0.035 -0.015 12.629 -0.083 0.020 -15.513 0.112
-0.002 0.002 0.049 -0.083 12.750 -0.066 0.112 -15.677
total augmentation occupancy for first ion, spin component: 1
3.002 0.569 0.147 0.073 -0.005 0.060 0.030 -0.002
0.569 0.139 0.137 0.071 -0.004 0.027 0.014 -0.001
0.147 0.137 2.261 -0.025 0.071 0.277 -0.016 0.050
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-0.002 -0.001 0.050 -0.085 0.409 0.014 -0.024 0.076
------------------------ 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 16.15237 1201.49396 -183.40792 -91.99042 -47.82000 -728.65955
Hartree 742.45480 1660.49960 602.71842 -60.33222 -40.19144 -473.12102
E(xc) -203.43908 -202.82066 -203.48299 -0.15955 -0.13389 -0.63882
Local -1338.75681 -3422.85345 -1001.47051 148.74164 87.02443 1179.92960
n-local 12.58123 12.39397 14.59234 0.81682 1.28671 -1.22950
augment 7.71965 7.15155 7.57452 0.09484 -0.14010 0.94339
Kinetic 747.44083 733.23857 746.13799 1.94549 0.73651 27.16055
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3139456 -3.3634005 -9.8051029 -0.8834049 0.7622252 4.3846514
in kB -13.3204151 -5.3887641 -15.7095135 -1.4153713 1.2212199 7.0249891
external PRESSURE = -11.4728976 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.189E+03 0.643E+02 0.328E+02 -.206E+03 -.732E+02 -.531E+00 0.173E+02 0.904E+01 -.437E-05 -.330E-03 0.264E-03
-.106E+03 -.410E+02 0.165E+03 0.108E+03 0.429E+02 -.185E+03 -.288E+01 -.204E+01 0.202E+02 0.104E-03 -.233E-03 -.534E-03
0.575E+02 0.573E+02 -.181E+03 -.504E+02 -.616E+02 0.199E+03 -.709E+01 0.454E+01 -.183E+02 0.462E-03 -.244E-03 0.991E-03
0.870E+02 -.147E+03 0.950E+00 -.960E+02 0.161E+03 -.528E+01 0.915E+01 -.147E+02 0.420E+01 -.643E-03 0.416E-03 0.108E-03
0.117E+03 0.141E+03 -.141E+02 -.119E+03 -.143E+03 0.145E+02 0.234E+01 0.143E+01 -.608E+00 -.394E-03 0.925E-03 0.123E-02
-.171E+03 0.701E+02 0.374E+02 0.173E+03 -.716E+02 -.364E+02 -.306E+01 0.170E+01 -.959E+00 0.450E-03 0.878E-04 -.355E-04
0.107E+03 -.920E+02 -.125E+03 -.108E+03 0.891E+02 0.130E+03 0.182E+01 0.260E+01 -.478E+01 0.317E-03 -.965E-03 0.858E-04
-.473E+02 -.138E+03 0.647E+02 0.569E+02 0.141E+03 -.643E+02 -.866E+01 -.288E+01 0.394E-01 -.181E-03 0.427E-03 0.533E-04
0.954E+01 0.412E+02 -.300E+02 -.955E+01 -.436E+02 0.318E+02 -.342E-01 0.250E+01 -.193E+01 -.472E-04 -.595E-04 0.703E-04
0.453E+02 0.153E+02 0.264E+02 -.475E+02 -.154E+02 -.281E+02 0.237E+01 0.238E-01 0.194E+01 -.557E-04 0.837E-05 0.476E-04
-.313E+02 0.260E+02 0.363E+02 0.325E+02 -.274E+02 -.386E+02 -.131E+01 0.162E+01 0.237E+01 0.116E-03 -.101E-03 -.171E-03
-.446E+02 0.551E+01 -.291E+02 0.465E+02 -.524E+01 0.313E+02 -.195E+01 -.256E+00 -.239E+01 0.677E-04 0.570E-04 0.126E-03
0.482E+02 -.854E+01 -.153E+02 -.501E+02 0.889E+01 0.150E+02 0.277E+01 0.159E+00 -.393E+00 -.556E-04 -.336E-04 0.110E-03
-.416E+01 -.183E+02 -.480E+02 0.506E+01 0.192E+02 0.497E+02 -.914E+00 -.573E+00 -.268E+01 0.373E-05 0.146E-04 0.170E-04
0.907E+01 -.230E+02 0.334E+02 -.827E+01 0.244E+02 -.397E+02 -.742E+00 -.821E+00 0.529E+01 0.102E-03 0.790E-04 -.497E-04
-.111E+02 -.294E+02 0.407E+02 0.105E+02 0.303E+02 -.422E+02 -.699E+00 -.118E+01 0.238E+01 0.700E-04 0.137E-03 -.131E-03
-.395E+02 -.318E+02 -.198E+02 0.415E+02 0.331E+02 0.217E+02 -.207E+01 -.139E+01 -.185E+01 0.345E-04 0.105E-03 0.816E-04
0.171E+02 -.246E+02 -.131E+02 -.182E+02 0.239E+02 0.193E+02 0.916E+00 0.822E+00 -.537E+01 0.591E-04 0.385E-04 0.163E-03
-----------------------------------------------------------------------------------------------
0.106E+02 -.884E+01 -.618E+01 0.711E-14 0.782E-13 -.853E-13 -.106E+02 0.884E+01 0.618E+01 0.407E-03 0.328E-03 0.243E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69784 2.24042 4.85341 0.012022 -0.001232 0.077357
5.54862 4.62375 3.91313 -0.348820 -0.068137 0.537758
3.30681 3.60898 6.72112 0.008608 0.245853 -0.081481
3.60316 6.03243 5.48691 0.156968 -1.011775 -0.126806
3.32450 2.28079 5.76854 0.125154 -0.365875 -0.282655
6.02681 3.10231 4.39875 -0.330820 0.216320 0.071025
2.91001 5.21112 6.80247 0.038911 -0.278461 0.298185
4.96469 6.10872 4.42331 0.932162 -0.260191 0.463246
3.33282 1.09494 6.67630 -0.037911 0.075486 -0.125804
2.15302 2.27762 4.82369 0.155159 0.010961 0.193677
6.65439 2.35267 3.26471 -0.103917 0.270742 0.087316
6.97344 3.23139 5.55581 -0.093992 0.011970 -0.131321
1.35980 5.18649 6.95018 0.928796 0.504481 -0.640960
3.42849 5.58493 8.20707 -0.016236 0.284937 -0.997575
3.37558 8.14795 4.18857 0.062533 0.550358 -1.029783
5.21409 6.83092 3.05593 -1.261120 -0.236878 0.919018
5.96233 6.76711 5.32235 -0.030244 -0.093937 0.023157
3.26445 8.04264 4.89833 -0.197254 0.145379 0.745647
-----------------------------------------------------------------------------------
total drift: 0.008370 0.002890 -0.002732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1677792048 eV
energy without entropy= -90.1821652975 energy(sigma->0) = -90.17257457
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.210
2 1.239 2.946 0.005 4.189
3 1.238 2.972 0.005 4.215
4 1.236 2.920 0.004 4.160
5 0.671 0.952 0.305 1.929
6 0.670 0.939 0.291 1.900
7 0.662 0.895 0.269 1.826
8 0.661 0.879 0.254 1.794
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.143 0.001 0.000 0.144
14 0.145 0.001 0.000 0.146
15 0.165 0.001 0.000 0.166
16 0.141 0.001 0.000 0.141
17 0.152 0.001 0.000 0.153
18 0.161 0.002 0.000 0.163
--------------------------------------------------
tot 9.12 15.48 1.14 25.74
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 155.365
User time (sec): 154.542
System time (sec): 0.824
Elapsed time (sec): 155.503
Maximum memory used (kb): 888040.
Average memory used (kb): N/A
Minor page faults: 166377
Major page faults: 0
Voluntary context switches: 2384