iterations/neb0_image04_iter176_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:41:52
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 0.466 0.251 0.488- 5 1.64 6 1.64
2 0.541 0.499 0.413- 6 1.63 8 1.64
3 0.297 0.351 0.677- 5 1.63 7 1.64
4 0.291 0.591 0.568- 18 0.97 7 1.65
5 0.326 0.230 0.571- 9 1.49 10 1.50 3 1.63 1 1.64
6 0.592 0.347 0.443- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.256 0.508 0.706- 14 1.49 13 1.50 3 1.64 4 1.65
8 0.559 0.661 0.398- 15 1.47 17 1.49 16 1.49 2 1.64
9 0.339 0.106 0.652- 5 1.49
10 0.215 0.219 0.471- 5 1.50
11 0.648 0.291 0.317- 6 1.49
12 0.692 0.344 0.553- 6 1.49
13 0.111 0.518 0.741- 7 1.50
14 0.341 0.555 0.819- 7 1.49
15 0.431 0.732 0.419- 8 1.47
16 0.608 0.692 0.261- 8 1.49
17 0.655 0.711 0.500- 8 1.49
18 0.242 0.667 0.534- 4 0.97
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)
0.466337100 0.250691150 0.487872550
0.541160790 0.498621540 0.413359770
0.296565870 0.351391260 0.676995820
0.290921980 0.590826040 0.567639550
0.325948210 0.230442090 0.571003320
0.592068270 0.346535060 0.442639340
0.255847950 0.507583210 0.706139450
0.558672890 0.661287450 0.398446180
0.339065470 0.105976710 0.651775240
0.215043660 0.219158170 0.471123300
0.648364980 0.290992730 0.316866370
0.691677370 0.344018550 0.553289540
0.110507890 0.517542350 0.741015540
0.341416430 0.555019840 0.818662810
0.431288250 0.732483130 0.418706210
0.608328430 0.691507340 0.261460740
0.654826430 0.711098690 0.500321740
0.242044070 0.667342540 0.533740590
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)
0.46633710 0.25069115 0.48787255
0.54116079 0.49862154 0.41335977
0.29656587 0.35139126 0.67699582
0.29092198 0.59082604 0.56763955
0.32594821 0.23044209 0.57100332
0.59206827 0.34653506 0.44263934
0.25584795 0.50758321 0.70613945
0.55867289 0.66128745 0.39844618
0.33906547 0.10597671 0.65177524
0.21504366 0.21915817 0.47112330
0.64836498 0.29099273 0.31686637
0.69167737 0.34401855 0.55328954
0.11050789 0.51754235 0.74101554
0.34141643 0.55501984 0.81866281
0.43128825 0.73248313 0.41870621
0.60832843 0.69150734 0.26146074
0.65482643 0.71109869 0.50032174
0.24204407 0.66734254 0.53374059
position of ions in cartesian coordinates (Angst):
4.66337100 2.50691150 4.87872550
5.41160790 4.98621540 4.13359770
2.96565870 3.51391260 6.76995820
2.90921980 5.90826040 5.67639550
3.25948210 2.30442090 5.71003320
5.92068270 3.46535060 4.42639340
2.55847950 5.07583210 7.06139450
5.58672890 6.61287450 3.98446180
3.39065470 1.05976710 6.51775240
2.15043660 2.19158170 4.71123300
6.48364980 2.90992730 3.16866370
6.91677370 3.44018550 5.53289540
1.10507890 5.17542350 7.41015540
3.41416430 5.55019840 8.18662810
4.31288250 7.32483130 4.18706210
6.08328430 6.91507340 2.61460740
6.54826430 7.11098690 5.00321740
2.42044070 6.67342540 5.33740590
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1351
Maximum index for augmentation-charges 4056 (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 : 640
total energy-change (2. order) : 0.3634314E+03 (-0.1435581E+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 = 943.37387735
-Hartree energ DENC = -2736.82176230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91910727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00262497
eigenvalues EBANDS = -275.76730854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.43135675 eV
energy without entropy = 363.42873177 energy(sigma->0) = 363.43048175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3624551E+03 (-0.3495588E+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 = 943.37387735
-Hartree energ DENC = -2736.82176230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91910727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00326358
eigenvalues EBANDS = -638.22301988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.97628400 eV
energy without entropy = 0.97302043 energy(sigma->0) = 0.97519615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9700399E+02 (-0.9670653E+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 = 943.37387735
-Hartree energ DENC = -2736.82176230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91910727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02264022
eigenvalues EBANDS = -735.24638268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02770215 eV
energy without entropy = -96.05034237 energy(sigma->0) = -96.03524889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4215725E+01 (-0.4205875E+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 = 943.37387735
-Hartree energ DENC = -2736.82176230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91910727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756302
eigenvalues EBANDS = -739.46703093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24342760 eV
energy without entropy = -100.27099062 energy(sigma->0) = -100.25261527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7961808E-01 (-0.7958311E-01)
number of electron 50.0000114 magnetization
augmentation part 2.6857429 magnetization
Broyden mixing:
rms(total) = 0.22332E+01 rms(broyden)= 0.22322E+01
rms(prec ) = 0.27470E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2736.82176230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91910727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734971
eigenvalues EBANDS = -739.54643570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32304568 eV
energy without entropy = -100.35039539 energy(sigma->0) = -100.33216225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) : 0.8701017E+01 (-0.3101821E+01)
number of electron 50.0000098 magnetization
augmentation part 2.1216454 magnetization
Broyden mixing:
rms(total) = 0.11647E+01 rms(broyden)= 0.11644E+01
rms(prec ) = 0.13023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
1.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2841.01736866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66347844
PAW double counting = 3114.61557528 -3053.05451200
entropy T*S EENTRO = 0.02560294
eigenvalues EBANDS = -631.86383367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62202913 eV
energy without entropy = -91.64763207 energy(sigma->0) = -91.63056344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8640411E+00 (-0.1774518E+00)
number of electron 50.0000097 magnetization
augmentation part 2.0378101 magnetization
Broyden mixing:
rms(total) = 0.48298E+00 rms(broyden)= 0.48291E+00
rms(prec ) = 0.59331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
1.1305 1.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2868.00824659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77207291
PAW double counting = 4738.97705567 -4677.54015265
entropy T*S EENTRO = 0.02649169
eigenvalues EBANDS = -605.99423764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75798807 eV
energy without entropy = -90.78447976 energy(sigma->0) = -90.76681864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4093213E+00 (-0.5723032E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0586136 magnetization
Broyden mixing:
rms(total) = 0.16538E+00 rms(broyden)= 0.16536E+00
rms(prec ) = 0.23243E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
2.1676 1.0971 1.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2884.29810511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06621472
PAW double counting = 5480.21133564 -5418.79037665
entropy T*S EENTRO = 0.02493042
eigenvalues EBANDS = -590.57169434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34866679 eV
energy without entropy = -90.37359720 energy(sigma->0) = -90.35697692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9304840E-01 (-0.1243495E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0626661 magnetization
Broyden mixing:
rms(total) = 0.48438E-01 rms(broyden)= 0.48396E-01
rms(prec ) = 0.97623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
2.2758 1.1423 1.1423 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2899.94590186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03578220
PAW double counting = 5771.59879271 -5710.23027157
entropy T*S EENTRO = 0.02664670
eigenvalues EBANDS = -575.74969511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25561839 eV
energy without entropy = -90.28226508 energy(sigma->0) = -90.26450062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9907054E-02 (-0.3376714E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0557278 magnetization
Broyden mixing:
rms(total) = 0.34521E-01 rms(broyden)= 0.34509E-01
rms(prec ) = 0.69400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
2.2194 1.5874 0.8913 1.0604 1.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2906.02301558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30357707
PAW double counting = 5804.18927537 -5742.83311694
entropy T*S EENTRO = 0.02626723
eigenvalues EBANDS = -569.91772703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24571133 eV
energy without entropy = -90.27197857 energy(sigma->0) = -90.25446708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2245081E-02 (-0.1116311E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0552945 magnetization
Broyden mixing:
rms(total) = 0.24807E-01 rms(broyden)= 0.24761E-01
rms(prec ) = 0.52172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
2.3527 2.3527 1.0550 1.0550 0.8391 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2909.67593998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38162889
PAW double counting = 5779.14610947 -5717.76690099
entropy T*S EENTRO = 0.02480637
eigenvalues EBANDS = -566.36668871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24795642 eV
energy without entropy = -90.27276279 energy(sigma->0) = -90.25622521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.1433000E-02 (-0.3831179E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0543308 magnetization
Broyden mixing:
rms(total) = 0.11725E-01 rms(broyden)= 0.11690E-01
rms(prec ) = 0.28506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4533
2.6132 2.6132 1.1787 1.1787 0.9785 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2913.15066394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48389393
PAW double counting = 5771.44407786 -5710.05531282
entropy T*S EENTRO = 0.02604953
eigenvalues EBANDS = -563.00646252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24938941 eV
energy without entropy = -90.27543894 energy(sigma->0) = -90.25807259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.4402843E-02 (-0.3081954E-03)
number of electron 50.0000096 magnetization
augmentation part 2.0563724 magnetization
Broyden mixing:
rms(total) = 0.96757E-02 rms(broyden)= 0.96729E-02
rms(prec ) = 0.18928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4890
2.9977 2.5075 1.6395 1.1310 1.1310 0.9406 0.7826 0.7826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2914.65795891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47972561
PAW double counting = 5749.70352528 -5688.29531122
entropy T*S EENTRO = 0.02551609
eigenvalues EBANDS = -561.51831765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25379226 eV
energy without entropy = -90.27930835 energy(sigma->0) = -90.26229762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3390997E-02 (-0.7759902E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0556506 magnetization
Broyden mixing:
rms(total) = 0.44082E-02 rms(broyden)= 0.44033E-02
rms(prec ) = 0.10337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7056
4.6310 2.6574 2.1716 1.1388 1.1388 1.0982 0.9545 0.7800 0.7800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.14603594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51509066
PAW double counting = 5752.16284585 -5690.75562620
entropy T*S EENTRO = 0.02577540
eigenvalues EBANDS = -560.06826157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25718325 eV
energy without entropy = -90.28295866 energy(sigma->0) = -90.26577506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.3259351E-02 (-0.7276676E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0545859 magnetization
Broyden mixing:
rms(total) = 0.33321E-02 rms(broyden)= 0.33303E-02
rms(prec ) = 0.60327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6931
4.9826 2.6568 2.2974 1.1589 1.1589 1.0823 1.0823 0.9549 0.7782 0.7782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.90259140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51718057
PAW double counting = 5749.47904179 -5688.07229242
entropy T*S EENTRO = 0.02569368
eigenvalues EBANDS = -559.31650336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26044261 eV
energy without entropy = -90.28613629 energy(sigma->0) = -90.26900717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1806684E-02 (-0.2048210E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0550863 magnetization
Broyden mixing:
rms(total) = 0.18490E-02 rms(broyden)= 0.18472E-02
rms(prec ) = 0.37731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
6.0904 2.8907 2.4900 1.8847 1.1368 1.1368 0.7837 0.7837 1.0393 1.0393
0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.98766333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51279925
PAW double counting = 5749.42617183 -5688.01837727
entropy T*S EENTRO = 0.02580826
eigenvalues EBANDS = -559.23001657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26224929 eV
energy without entropy = -90.28805754 energy(sigma->0) = -90.27085204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1327216E-02 (-0.2152765E-04)
number of electron 50.0000096 magnetization
augmentation part 2.0555259 magnetization
Broyden mixing:
rms(total) = 0.21616E-02 rms(broyden)= 0.21604E-02
rms(prec ) = 0.29595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7408
6.0974 2.8566 2.4546 2.0114 1.0992 1.0992 0.9936 0.9936 0.7820 0.7820
0.9232 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.94472361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50444132
PAW double counting = 5748.91789382 -5687.51011604
entropy T*S EENTRO = 0.02570709
eigenvalues EBANDS = -559.26580763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26357651 eV
energy without entropy = -90.28928359 energy(sigma->0) = -90.27214554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3311736E-03 (-0.8970689E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0551647 magnetization
Broyden mixing:
rms(total) = 0.10589E-02 rms(broyden)= 0.10572E-02
rms(prec ) = 0.15995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
6.8627 3.6325 2.4791 2.4791 1.1474 1.1474 0.7849 0.7849 1.2523 1.1251
1.1251 0.8607 0.7321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.97660856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50558783
PAW double counting = 5750.29397043 -5688.88692309
entropy T*S EENTRO = 0.02567925
eigenvalues EBANDS = -559.23464209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26390768 eV
energy without entropy = -90.28958693 energy(sigma->0) = -90.27246743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2462739E-03 (-0.5097199E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0550328 magnetization
Broyden mixing:
rms(total) = 0.14437E-02 rms(broyden)= 0.14433E-02
rms(prec ) = 0.18645E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
7.0091 3.8099 2.4854 2.4854 1.4892 1.1139 1.1139 1.0520 1.0520 0.8879
0.7832 0.7832 0.6715 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.97157859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50484436
PAW double counting = 5751.01123220 -5689.60413971
entropy T*S EENTRO = 0.02569012
eigenvalues EBANDS = -559.23923087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26415395 eV
energy without entropy = -90.28984407 energy(sigma->0) = -90.27271733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.3470157E-04 (-0.3154157E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0550125 magnetization
Broyden mixing:
rms(total) = 0.10361E-02 rms(broyden)= 0.10361E-02
rms(prec ) = 0.13274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9164
7.4113 4.1187 2.5802 2.5802 1.6656 1.6656 1.0985 1.0985 1.1179 1.1179
0.7840 0.7840 0.9769 0.8730 0.8730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.97848133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50546215
PAW double counting = 5751.01505606 -5689.60799424
entropy T*S EENTRO = 0.02570031
eigenvalues EBANDS = -559.23296015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26418866 eV
energy without entropy = -90.28988897 energy(sigma->0) = -90.27275543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) :-0.9119849E-04 (-0.5171736E-05)
number of electron 50.0000096 magnetization
augmentation part 2.0551957 magnetization
Broyden mixing:
rms(total) = 0.82086E-03 rms(broyden)= 0.81943E-03
rms(prec ) = 0.10589E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.6414 4.4345 2.6547 2.6547 2.0361 1.5247 1.0359 1.0359 1.1011 1.1011
0.7844 0.7844 0.9561 0.9561 0.8975 0.7032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.94693174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50421498
PAW double counting = 5749.32306892 -5687.91565751
entropy T*S EENTRO = 0.02571004
eigenvalues EBANDS = -559.26371308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26427985 eV
energy without entropy = -90.28998990 energy(sigma->0) = -90.27284987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.9148665E-05 (-0.5540703E-06)
number of electron 50.0000096 magnetization
augmentation part 2.0551957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.37387735
-Hartree energ DENC = -2916.96094759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50508954
PAW double counting = 5749.70446135 -5688.29725163
entropy T*S EENTRO = 0.02570945
eigenvalues EBANDS = -559.25037866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26428900 eV
energy without entropy = -90.28999845 energy(sigma->0) = -90.27285882
--------------------------------------------------------------------------------------------------------
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 -79.6206 2 -79.6131 3 -79.6042 4 -79.5301 5 -93.0682
6 -93.0699 7 -92.9425 8 -92.6018 9 -39.5683 10 -39.5858
11 -39.6194 12 -39.6412 13 -39.4631 14 -39.3912 15 -39.6464
16 -39.5601 17 -39.5833 18 -43.9601
E-fermi : -5.6882 XC(G=0): -2.6513 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1571 2.00000
2 -23.8913 2.00000
3 -23.5964 2.00000
4 -23.2679 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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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
13.670 -16.749 -0.036 -0.018 0.007 0.046 0.023 -0.009
-16.749 20.552 0.046 0.023 -0.009 -0.058 -0.029 0.011
-0.036 0.046 -10.241 0.019 -0.049 12.649 -0.026 0.066
-0.018 0.023 0.019 -10.236 0.059 -0.026 12.641 -0.079
0.007 -0.009 -0.049 0.059 -10.326 0.066 -0.079 12.762
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0.023 -0.029 -0.026 12.641 -0.079 0.035 -15.532 0.107
-0.009 0.011 0.066 -0.079 12.762 -0.089 0.107 -15.694
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.125 0.062 -0.024 0.050 0.025 -0.010
0.573 0.138 0.118 0.058 -0.023 0.023 0.012 -0.004
0.125 0.118 2.280 -0.041 0.101 0.288 -0.027 0.068
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-0.010 -0.004 0.068 -0.082 0.405 0.020 -0.023 0.075
------------------------ 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 131.52834 1070.83269 -258.98928 -37.61193 -150.71509 -626.72530
Hartree 887.00567 1469.72507 560.25156 -16.97550 -88.90079 -458.27424
E(xc) -204.39474 -203.47188 -204.53037 -0.07655 -0.23629 -0.35016
Local -1606.62051 -3085.18960 -893.75362 45.70051 229.13321 1075.25762
n-local 15.37257 15.68359 16.78104 -0.96224 0.08253 0.50529
augment 7.93977 6.25117 7.97330 0.68589 0.56370 0.22716
Kinetic 759.04441 715.91640 761.57689 9.21083 10.24670 8.96964
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5914334 -2.7194949 -3.1574224 -0.0289743 0.1739754 -0.3900008
in kB -4.1519359 -4.3571130 -5.0587505 -0.0464220 0.2787394 -0.6248505
external PRESSURE = -4.5225998 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.172E+03 0.632E+02 0.514E+02 -.187E+03 -.706E+02 -.290E+01 0.150E+02 0.737E+01 0.656E-03 -.213E-02 -.488E-03
-.517E+02 -.532E+02 0.957E+02 0.378E+02 0.514E+02 -.988E+02 0.140E+02 0.176E+01 0.306E+01 0.140E-02 -.163E-03 0.500E-03
0.678E+02 0.815E+02 -.163E+03 -.653E+02 -.883E+02 0.179E+03 -.246E+01 0.680E+01 -.155E+02 -.396E-03 -.514E-03 0.529E-04
0.550E+02 -.129E+03 0.429E+02 -.270E+02 0.113E+03 -.562E+02 -.280E+02 0.161E+02 0.133E+02 -.182E-03 0.443E-03 0.534E-03
0.936E+02 0.150E+03 0.428E+01 -.958E+02 -.153E+03 -.434E+01 0.228E+01 0.269E+01 -.249E-01 0.172E-02 -.763E-03 -.125E-02
-.161E+03 0.657E+02 0.394E+02 0.165E+03 -.666E+02 -.398E+02 -.389E+01 0.717E+00 0.415E+00 -.147E-03 -.437E-02 0.101E-02
0.855E+02 -.705E+02 -.152E+03 -.869E+02 0.726E+02 0.155E+03 0.128E+01 -.190E+01 -.241E+01 -.237E-03 0.467E-03 0.328E-03
-.526E+02 -.145E+03 0.488E+02 0.534E+02 0.149E+03 -.492E+02 -.575E+00 -.413E+01 0.392E+00 0.419E-03 0.346E-02 -.176E-03
0.418E+01 0.444E+02 -.252E+02 -.390E+01 -.470E+02 0.269E+02 -.288E+00 0.263E+01 -.173E+01 0.410E-04 -.155E-03 -.628E-04
0.412E+02 0.194E+02 0.299E+02 -.434E+02 -.196E+02 -.319E+02 0.229E+01 0.239E+00 0.208E+01 0.525E-05 -.128E-03 -.504E-04
-.292E+02 0.222E+02 0.408E+02 0.305E+02 -.234E+02 -.435E+02 -.120E+01 0.118E+01 0.271E+01 0.793E-04 -.331E-03 0.437E-04
-.438E+02 0.795E+01 -.280E+02 0.460E+02 -.794E+01 0.304E+02 -.210E+01 0.808E-01 -.235E+01 0.741E-04 -.223E-03 0.637E-05
0.459E+02 -.879E+01 -.229E+02 -.487E+02 0.897E+01 0.236E+02 0.300E+01 -.194E+00 -.733E+00 -.871E-04 0.106E-05 0.580E-04
-.149E+02 -.203E+02 -.457E+02 0.167E+02 0.213E+02 0.481E+02 -.182E+01 -.100E+01 -.238E+01 0.540E-05 0.880E-04 0.564E-04
0.178E+02 -.366E+02 0.109E+02 -.207E+02 0.382E+02 -.105E+02 0.274E+01 -.153E+01 -.484E+00 0.633E-04 0.335E-03 0.249E-04
-.175E+02 -.198E+02 0.388E+02 0.186E+02 0.205E+02 -.418E+02 -.102E+01 -.637E+00 0.287E+01 0.512E-04 0.301E-03 -.248E-04
-.318E+02 -.261E+02 -.200E+02 0.339E+02 0.272E+02 0.222E+02 -.199E+01 -.106E+01 -.215E+01 -.588E-04 0.237E-03 -.418E-04
0.574E+02 -.847E+02 0.352E+02 -.615E+02 0.912E+02 -.381E+02 0.403E+01 -.658E+01 0.312E+01 -.188E-04 0.180E-03 0.402E-04
-----------------------------------------------------------------------------------------------
0.166E+02 -.301E+02 -.759E+01 -.355E-13 0.000E+00 -.568E-13 -.167E+02 0.301E+02 0.760E+01 0.338E-02 -.327E-02 0.568E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66337 2.50691 4.87873 -0.013116 0.118672 -0.001706
5.41161 4.98622 4.13360 0.009270 -0.027886 -0.007832
2.96566 3.51391 6.76996 -0.002873 0.000890 0.048532
2.90922 5.90826 5.67640 -0.070818 0.003471 0.054872
3.25948 2.30442 5.71003 0.052653 -0.144269 -0.088667
5.92068 3.46535 4.42639 -0.185095 -0.153716 0.025200
2.55848 5.07583 7.06139 -0.124765 0.184370 -0.026025
5.58673 6.61287 3.98446 0.159739 0.003008 -0.015580
3.39065 1.05977 6.51775 -0.007611 0.004783 -0.053535
2.15044 2.19158 4.71123 0.062989 0.045043 0.080430
6.48365 2.90993 3.16866 0.017883 -0.061971 -0.013027
6.91677 3.44019 5.53290 0.064076 0.090411 0.009189
1.10508 5.17542 7.41016 0.108090 -0.016876 -0.050166
3.41416 5.55020 8.18663 -0.043401 -0.040393 -0.055906
4.31288 7.32483 4.18706 -0.192754 0.088093 -0.093671
6.08328 6.91507 2.61461 0.093114 0.013634 -0.073078
6.54826 7.11099 5.00322 0.136997 0.025472 0.051325
2.42044 6.67343 5.33741 -0.064378 -0.132735 0.209644
-----------------------------------------------------------------------------------
total drift: -0.006060 -0.008938 0.009389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2642890024 eV
energy without entropy= -90.2899984493 energy(sigma->0) = -90.27285882
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.213
2 1.231 2.984 0.004 4.220
3 1.234 2.982 0.005 4.221
4 1.240 2.959 0.010 4.209
5 0.669 0.953 0.309 1.932
6 0.669 0.958 0.313 1.940
7 0.671 0.956 0.301 1.928
8 0.687 0.985 0.208 1.880
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.154 0.001 0.000 0.154
16 0.151 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.76 1.15 26.08
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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): 160.024
User time (sec): 159.068
System time (sec): 0.956
Elapsed time (sec): 160.556
Maximum memory used (kb): 885816.
Average memory used (kb): N/A
Minor page faults: 162674
Major page faults: 0
Voluntary context switches: 6128