./iterations/neb0_image01_iter3_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 20:35:18
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 0.467 0.245 0.471- 5 1.63 6 1.65
2 0.565 0.473 0.365- 6 1.64 8 1.66
3 0.331 0.379 0.657- 5 1.62 7 1.65
4 0.276 0.646 0.635- 18 0.92 7 1.66
5 0.327 0.252 0.556- 9 1.49 10 1.49 3 1.62 1 1.63
6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.266 0.511 0.731- 14 1.47 13 1.48 3 1.65 4 1.66
8 0.527 0.635 0.370- 16 1.47 17 1.49 15 1.54 2 1.66
9 0.316 0.128 0.637- 5 1.49
10 0.214 0.266 0.460- 5 1.49
11 0.676 0.249 0.330- 6 1.48
12 0.684 0.351 0.554- 6 1.49
13 0.121 0.486 0.750- 7 1.48
14 0.341 0.530 0.856- 7 1.47
15 0.386 0.686 0.331- 8 1.54
16 0.612 0.704 0.273- 8 1.47
17 0.559 0.691 0.505- 8 1.49
18 0.339 0.710 0.617- 4 0.92
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)
0.467012910 0.245235540 0.471429160
0.565110320 0.473485770 0.365022300
0.331025670 0.378769440 0.656967380
0.275556480 0.645729530 0.634927180
0.327348070 0.252292890 0.556072650
0.603034460 0.328915250 0.431840300
0.265585530 0.510912040 0.730958260
0.526538200 0.635162780 0.370132210
0.315983420 0.128018630 0.636833630
0.213836210 0.266259640 0.460477220
0.675802070 0.249253210 0.330239570
0.684408910 0.351213330 0.554469580
0.120892490 0.486417880 0.749758280
0.341171010 0.529795640 0.855759660
0.386374670 0.686377290 0.331401640
0.612422280 0.704022020 0.273448160
0.558666420 0.690509390 0.504771720
0.339317030 0.710147690 0.616549090
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)
0.46701291 0.24523554 0.47142916
0.56511032 0.47348577 0.36502230
0.33102567 0.37876944 0.65696738
0.27555648 0.64572953 0.63492718
0.32734807 0.25229289 0.55607265
0.60303446 0.32891525 0.43184030
0.26558553 0.51091204 0.73095826
0.52653820 0.63516278 0.37013221
0.31598342 0.12801863 0.63683363
0.21383621 0.26625964 0.46047722
0.67580207 0.24925321 0.33023957
0.68440891 0.35121333 0.55446958
0.12089249 0.48641788 0.74975828
0.34117101 0.52979564 0.85575966
0.38637467 0.68637729 0.33140164
0.61242228 0.70402202 0.27344816
0.55866642 0.69050939 0.50477172
0.33931703 0.71014769 0.61654909
position of ions in cartesian coordinates (Angst):
4.67012910 2.45235540 4.71429160
5.65110320 4.73485770 3.65022300
3.31025670 3.78769440 6.56967380
2.75556480 6.45729530 6.34927180
3.27348070 2.52292890 5.56072650
6.03034460 3.28915250 4.31840300
2.65585530 5.10912040 7.30958260
5.26538200 6.35162780 3.70132210
3.15983420 1.28018630 6.36833630
2.13836210 2.66259640 4.60477220
6.75802070 2.49253210 3.30239570
6.84408910 3.51213330 5.54469580
1.20892490 4.86417880 7.49758280
3.41171010 5.29795640 8.55759660
3.86374670 6.86377290 3.31401640
6.12422280 7.04022020 2.73448160
5.58666420 6.90509390 5.04771720
3.39317030 7.10147690 6.16549090
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671281E+03 (-0.1430984E+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 = 860.47962620
-Hartree energ DENC = -2652.46590566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91827072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00485326
eigenvalues EBANDS = -273.53357619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.12808632 eV
energy without entropy = 367.12323306 energy(sigma->0) = 367.12646857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3645702E+03 (-0.3528215E+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 = 860.47962620
-Hartree energ DENC = -2652.46590566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91827072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00232003
eigenvalues EBANDS = -638.10121225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55791703 eV
energy without entropy = 2.55559700 energy(sigma->0) = 2.55714369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9827315E+02 (-0.9795692E+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 = 860.47962620
-Hartree energ DENC = -2652.46590566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91827072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02868688
eigenvalues EBANDS = -736.40072695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71523082 eV
energy without entropy = -95.74391770 energy(sigma->0) = -95.72479312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4440881E+01 (-0.4430012E+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 = 860.47962620
-Hartree energ DENC = -2652.46590566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91827072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03847952
eigenvalues EBANDS = -740.85140061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15611184 eV
energy without entropy = -100.19459136 energy(sigma->0) = -100.16893834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8628622E-01 (-0.8624685E-01)
number of electron 49.9999874 magnetization
augmentation part 2.7014470 magnetization
Broyden mixing:
rms(total) = 0.22383E+01 rms(broyden)= 0.22372E+01
rms(prec ) = 0.27522E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2652.46590566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91827072
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03830190
eigenvalues EBANDS = -740.93750920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24239806 eV
energy without entropy = -100.28069995 energy(sigma->0) = -100.25516536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8824359E+01 (-0.3141637E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1411447 magnetization
Broyden mixing:
rms(total) = 0.11764E+01 rms(broyden)= 0.11760E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1680
1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2756.34479277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74990270
PAW double counting = 3114.00459105 -3052.46176936
entropy T*S EENTRO = 0.02400370
eigenvalues EBANDS = -633.50475164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41803891 eV
energy without entropy = -91.44204262 energy(sigma->0) = -91.42604015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8246164E+00 (-0.1874666E+00)
number of electron 49.9999898 magnetization
augmentation part 2.0490524 magnetization
Broyden mixing:
rms(total) = 0.48294E+00 rms(broyden)= 0.48287E+00
rms(prec ) = 0.58924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
1.1474 1.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2783.04382124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88069856
PAW double counting = 4762.74499709 -4701.34486777
entropy T*S EENTRO = 0.02035382
eigenvalues EBANDS = -607.96556038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59342252 eV
energy without entropy = -90.61377634 energy(sigma->0) = -90.60020713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784030E+00 (-0.5406672E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0705442 magnetization
Broyden mixing:
rms(total) = 0.17317E+00 rms(broyden)= 0.17316E+00
rms(prec ) = 0.23379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1986 1.1032 1.1032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2797.76448676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09861181
PAW double counting = 5456.99854034 -5395.61026177
entropy T*S EENTRO = 0.01751314
eigenvalues EBANDS = -594.06971367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21501953 eV
energy without entropy = -90.23253267 energy(sigma->0) = -90.22085724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8829201E-01 (-0.1461284E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0744775 magnetization
Broyden mixing:
rms(total) = 0.43312E-01 rms(broyden)= 0.43289E-01
rms(prec ) = 0.84898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
2.3808 1.1072 1.1072 1.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2813.94458315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14784006
PAW double counting = 5768.42457121 -5707.09620222
entropy T*S EENTRO = 0.01655314
eigenvalues EBANDS = -578.78968395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12672752 eV
energy without entropy = -90.14328066 energy(sigma->0) = -90.13224524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5329621E-02 (-0.4473306E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0640047 magnetization
Broyden mixing:
rms(total) = 0.31256E-01 rms(broyden)= 0.31242E-01
rms(prec ) = 0.53243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.2870 2.2870 0.9267 1.1300 1.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2822.75545071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51988467
PAW double counting = 5800.58945052 -5739.27695171
entropy T*S EENTRO = 0.01631415
eigenvalues EBANDS = -570.32942221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12139790 eV
energy without entropy = -90.13771205 energy(sigma->0) = -90.12683595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4088408E-02 (-0.7195101E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0670372 magnetization
Broyden mixing:
rms(total) = 0.12285E-01 rms(broyden)= 0.12283E-01
rms(prec ) = 0.30606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5501
2.6196 2.0119 1.0045 1.2141 1.2251 1.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2823.61255410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46033145
PAW double counting = 5746.56280870 -5685.21553527
entropy T*S EENTRO = 0.01598672
eigenvalues EBANDS = -569.45130121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12548631 eV
energy without entropy = -90.14147303 energy(sigma->0) = -90.13081521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3532495E-02 (-0.6444595E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0708637 magnetization
Broyden mixing:
rms(total) = 0.13329E-01 rms(broyden)= 0.13320E-01
rms(prec ) = 0.23169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.7033 2.5487 0.9510 1.1405 1.1405 1.0935 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2826.03672672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53362386
PAW double counting = 5747.00138227 -5685.64266853
entropy T*S EENTRO = 0.01569199
eigenvalues EBANDS = -567.11509907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12901880 eV
energy without entropy = -90.14471079 energy(sigma->0) = -90.13424947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.2286055E-02 (-0.2035038E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0683848 magnetization
Broyden mixing:
rms(total) = 0.69946E-02 rms(broyden)= 0.69920E-02
rms(prec ) = 0.14350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6728
3.4040 2.3435 2.3435 0.9538 1.1078 1.1078 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2827.06430689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53753034
PAW double counting = 5735.30377409 -5673.94524882
entropy T*S EENTRO = 0.01578032
eigenvalues EBANDS = -566.09361130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13130486 eV
energy without entropy = -90.14708518 energy(sigma->0) = -90.13656496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3213679E-02 (-0.1247891E-03)
number of electron 49.9999898 magnetization
augmentation part 2.0675662 magnetization
Broyden mixing:
rms(total) = 0.57783E-02 rms(broyden)= 0.57761E-02
rms(prec ) = 0.90320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6932
4.2617 2.4189 2.4189 1.1531 1.1531 1.0395 0.8802 0.9566 0.9566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.52507230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57176462
PAW double counting = 5743.41620474 -5682.05630216
entropy T*S EENTRO = 0.01569603
eigenvalues EBANDS = -564.67158686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13451854 eV
energy without entropy = -90.15021456 energy(sigma->0) = -90.13975055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1697028E-02 (-0.2210342E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0671395 magnetization
Broyden mixing:
rms(total) = 0.41212E-02 rms(broyden)= 0.41206E-02
rms(prec ) = 0.63648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
5.0287 2.6021 2.3534 1.0723 1.0723 1.3389 1.0999 1.0999 0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.88295643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57751426
PAW double counting = 5744.05758114 -5682.69922064
entropy T*S EENTRO = 0.01563035
eigenvalues EBANDS = -564.31954164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13621557 eV
energy without entropy = -90.15184592 energy(sigma->0) = -90.14142568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1490209E-02 (-0.7027210E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0688469 magnetization
Broyden mixing:
rms(total) = 0.33972E-02 rms(broyden)= 0.33931E-02
rms(prec ) = 0.47758E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
5.7960 2.8014 2.5307 1.7383 1.0286 1.0286 1.1371 1.1371 0.9992 0.9992
0.8611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.84065450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56355397
PAW double counting = 5739.48196380 -5678.11999763
entropy T*S EENTRO = 0.01558563
eigenvalues EBANDS = -564.35293444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13770577 eV
energy without entropy = -90.15329140 energy(sigma->0) = -90.14290098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.6643671E-03 (-0.9013360E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0687629 magnetization
Broyden mixing:
rms(total) = 0.26568E-02 rms(broyden)= 0.26567E-02
rms(prec ) = 0.34106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
6.4336 3.0577 2.3753 2.3753 1.0717 1.0717 1.1521 1.1521 1.0730 1.0224
1.0224 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.91338421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56367460
PAW double counting = 5741.18732623 -5679.82605631
entropy T*S EENTRO = 0.01561166
eigenvalues EBANDS = -564.28031951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13837014 eV
energy without entropy = -90.15398181 energy(sigma->0) = -90.14357403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3797133E-03 (-0.1074904E-04)
number of electron 49.9999898 magnetization
augmentation part 2.0686017 magnetization
Broyden mixing:
rms(total) = 0.10317E-02 rms(broyden)= 0.10303E-02
rms(prec ) = 0.13774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9440
7.0331 3.6674 2.5628 2.2349 1.5989 1.0723 1.0723 1.1110 1.1110 0.9991
0.9991 0.9052 0.9052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.87606003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56033652
PAW double counting = 5742.04834564 -5680.68663378
entropy T*S EENTRO = 0.01561831
eigenvalues EBANDS = -564.31513391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13874986 eV
energy without entropy = -90.15436817 energy(sigma->0) = -90.14395596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.1103892E-03 (-0.2902962E-05)
number of electron 49.9999898 magnetization
augmentation part 2.0682031 magnetization
Broyden mixing:
rms(total) = 0.65918E-03 rms(broyden)= 0.65829E-03
rms(prec ) = 0.86171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9100
7.2169 3.8270 2.5967 2.1949 1.7967 1.0663 1.0663 1.1146 1.1146 1.0595
1.0595 0.9376 0.9376 0.7515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.92533875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56380867
PAW double counting = 5744.16432020 -5682.80354894
entropy T*S EENTRO = 0.01562284
eigenvalues EBANDS = -564.26850167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13886024 eV
energy without entropy = -90.15448308 energy(sigma->0) = -90.14406786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.5421909E-04 (-0.6931178E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0680944 magnetization
Broyden mixing:
rms(total) = 0.72890E-03 rms(broyden)= 0.72880E-03
rms(prec ) = 0.90908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.5372 4.2839 2.6912 2.6912 1.9955 1.5340 1.0901 1.0901 1.0698 1.0698
1.0921 1.0921 0.9379 0.8725 0.8725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.92485451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56415540
PAW double counting = 5744.15280688 -5682.79216243
entropy T*S EENTRO = 0.01562454
eigenvalues EBANDS = -564.26926174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13891446 eV
energy without entropy = -90.15453900 energy(sigma->0) = -90.14412264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.4369037E-04 (-0.7815131E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0681218 magnetization
Broyden mixing:
rms(total) = 0.31803E-03 rms(broyden)= 0.31792E-03
rms(prec ) = 0.40430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
7.6865 4.7025 2.8275 2.8275 2.0312 1.6780 1.0843 1.0843 1.1446 1.1446
1.1247 1.1247 0.9210 0.9210 0.8801 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.90225857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56310096
PAW double counting = 5743.02746245 -5681.66655328
entropy T*S EENTRO = 0.01561692
eigenvalues EBANDS = -564.29110403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13895815 eV
energy without entropy = -90.15457508 energy(sigma->0) = -90.14416379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.6017665E-05 (-0.8245289E-06)
number of electron 49.9999898 magnetization
augmentation part 2.0681218 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 860.47962620
-Hartree energ DENC = -2828.89284654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56244154
PAW double counting = 5742.66086147 -5681.29972483
entropy T*S EENTRO = 0.01561051
eigenvalues EBANDS = -564.30008371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13896417 eV
energy without entropy = -90.15457468 energy(sigma->0) = -90.14416767
--------------------------------------------------------------------------------------------------------
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 -79.6426 2 -79.7693 3 -79.6983 4 -79.5880 5 -93.0329
6 -93.1155 7 -93.0876 8 -92.8902 9 -39.6033 10 -39.5856
11 -39.6722 12 -39.6315 13 -39.7212 14 -39.7308 15 -39.6613
16 -39.6454 17 -39.8388 18 -44.6053
E-fermi : -5.7542 XC(G=0): -2.6543 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2484 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
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-16.751 20.554 0.054 0.028 -0.004 -0.068 -0.036 0.005
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-0.022 0.028 0.009 -10.239 0.059 -0.013 12.646 -0.079
0.003 -0.004 -0.035 0.059 -10.342 0.047 -0.079 12.783
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0.028 -0.036 -0.013 12.646 -0.079 0.017 -15.538 0.106
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total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.149 0.078 -0.014 0.060 0.031 -0.005
0.576 0.141 0.138 0.072 -0.010 0.028 0.014 -0.002
0.149 0.138 2.266 -0.017 0.068 0.278 -0.012 0.048
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-0.005 -0.002 0.048 -0.081 0.422 0.014 -0.023 0.080
------------------------ 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 -11.04774 967.96043 -96.43508 -56.14580 -20.38756 -591.97744
Hartree 731.16625 1385.15222 712.59643 -53.41603 -3.61860 -424.77659
E(xc) -204.38278 -203.56231 -204.65251 0.05576 -0.08383 -0.34494
Local -1300.11539 -2901.21046 -1211.71967 118.85498 19.84926 1001.91104
n-local 15.53542 14.89127 15.55716 -0.39750 -0.11847 0.08640
augment 7.50577 6.51315 8.42845 -0.55067 0.30191 0.60371
Kinetic 751.75245 719.05437 766.73571 -6.03837 4.99432 13.61307
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0529728 -3.6682683 -1.9564598 2.3623666 0.9370395 -0.8847481
in kB -3.2892265 -5.8772163 -3.1345956 3.7849302 1.5013035 -1.4175234
external PRESSURE = -4.1003461 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
-----------------------------------------------------------------------------------------------
-.280E+02 0.179E+03 0.653E+02 0.294E+02 -.197E+03 -.745E+02 -.115E+01 0.174E+02 0.900E+01 -.237E-03 -.115E-02 0.237E-03
-.733E+02 -.476E+02 0.131E+03 0.745E+02 0.451E+02 -.146E+03 -.178E+01 0.322E+01 0.146E+02 0.793E-04 0.794E-03 0.474E-03
0.169E+02 0.437E+02 -.118E+03 -.370E+01 -.430E+02 0.125E+03 -.133E+02 -.238E-01 -.649E+01 0.124E-03 -.437E-03 0.192E-03
0.960E+02 -.149E+03 0.496E+01 -.127E+03 0.144E+03 -.152E+02 0.287E+02 0.293E+01 0.109E+02 -.698E-03 0.960E-03 -.473E-04
0.120E+03 0.133E+03 0.607E+01 -.122E+03 -.134E+03 -.603E+01 0.243E+01 0.117E+01 -.299E+00 -.864E-05 -.281E-03 0.197E-03
-.160E+03 0.674E+02 0.131E+02 0.163E+03 -.686E+02 -.122E+02 -.353E+01 0.114E+01 -.762E+00 0.558E-03 -.223E-02 0.111E-02
0.782E+02 -.223E+02 -.146E+03 -.794E+02 0.226E+02 0.150E+03 0.156E+01 0.203E+00 -.455E+01 -.861E-04 0.749E-03 -.312E-03
-.120E+01 -.132E+03 0.441E+02 0.332E+01 0.138E+03 -.444E+02 -.227E+01 -.612E+01 0.197E+00 -.485E-03 0.252E-02 0.615E-04
0.128E+02 0.433E+02 -.242E+02 -.131E+02 -.460E+02 0.259E+02 0.240E+00 0.264E+01 -.174E+01 -.291E-04 -.994E-04 0.442E-04
0.440E+02 0.111E+02 0.294E+02 -.464E+02 -.108E+02 -.315E+02 0.239E+01 -.295E+00 0.203E+01 -.518E-04 -.546E-04 0.453E-04
-.335E+02 0.284E+02 0.315E+02 0.351E+02 -.302E+02 -.338E+02 -.158E+01 0.174E+01 0.222E+01 0.990E-04 -.215E-03 -.347E-04
-.409E+02 0.201E+01 -.327E+02 0.427E+02 -.153E+01 0.353E+02 -.173E+01 -.465E+00 -.261E+01 0.126E-03 -.870E-04 0.168E-03
0.482E+02 0.348E+01 -.197E+02 -.515E+02 -.396E+01 0.202E+02 0.317E+01 0.531E+00 -.400E+00 -.616E-04 0.294E-04 0.165E-04
-.130E+02 -.892E+01 -.469E+02 0.148E+02 0.937E+01 0.499E+02 -.169E+01 -.419E+00 -.276E+01 0.168E-04 0.627E-04 0.533E-04
0.277E+02 -.235E+02 0.222E+02 -.298E+02 0.237E+02 -.227E+02 0.254E+01 -.107E+01 0.743E+00 0.300E-05 0.137E-03 -.316E-06
-.237E+02 -.280E+02 0.289E+02 0.259E+02 0.297E+02 -.313E+02 -.188E+01 -.156E+01 0.214E+01 -.156E-04 0.182E-03 -.309E-04
-.199E+02 -.296E+02 -.236E+02 0.206E+02 0.307E+02 0.265E+02 -.741E+00 -.116E+01 -.272E+01 -.279E-04 0.172E-03 0.543E-04
-.550E+02 -.834E+02 0.130E+02 0.635E+02 0.918E+02 -.153E+02 -.656E+01 -.697E+01 0.213E+01 -.495E-03 -.365E-03 0.156E-03
-----------------------------------------------------------------------------------------------
-.489E+01 -.129E+02 -.216E+02 -.426E-13 0.284E-13 -.195E-13 0.490E+01 0.129E+02 0.216E+02 -.119E-02 0.677E-03 0.238E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67013 2.45236 4.71429 0.262042 -0.017262 -0.157674
5.65110 4.73486 3.65022 -0.546017 0.686031 -0.122173
3.31026 3.78769 6.56967 -0.049436 0.646580 0.495946
2.75556 6.45730 6.34927 -2.244205 -2.129383 0.594698
3.27348 2.52293 5.56073 -0.176633 -0.432708 -0.253132
6.03034 3.28915 4.31840 -0.141626 -0.083009 0.078660
2.65586 5.10912 7.30958 0.331748 0.512131 -0.760373
5.26538 6.35163 3.70132 -0.150168 0.138916 -0.120565
3.15983 1.28019 6.36834 -0.005748 -0.064918 -0.024355
2.13836 2.66260 4.60477 -0.001912 -0.022123 -0.006836
6.75802 2.49253 3.30240 0.013148 -0.009192 -0.028711
6.84409 3.51213 5.54470 0.020447 0.022348 0.019365
1.20892 4.86418 7.49758 -0.082146 0.053653 0.051510
3.41171 5.29796 8.55760 0.085791 0.031645 0.293103
3.86375 6.86377 3.31402 0.448946 -0.810756 0.280883
6.12422 7.04022 2.73448 0.395212 0.114664 -0.314316
5.58666 6.90509 5.04772 -0.075665 -0.065801 0.169764
3.39317 7.10148 6.16549 1.916220 1.429182 -0.195795
-----------------------------------------------------------------------------------
total drift: 0.008142 -0.006141 -0.003974
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1389641715 eV
energy without entropy= -90.1545746776 energy(sigma->0) = -90.14416767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.218
2 1.231 2.972 0.004 4.208
3 1.234 2.987 0.004 4.226
4 1.231 2.993 0.009 4.233
5 0.672 0.972 0.322 1.966
6 0.671 0.957 0.308 1.936
7 0.670 0.951 0.299 1.920
8 0.681 0.966 0.197 1.844
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.144 0.001 0.000 0.145
16 0.154 0.001 0.000 0.155
17 0.151 0.001 0.000 0.152
18 0.166 0.007 0.001 0.174
--------------------------------------------------
tot 9.16 15.79 1.15 26.10
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.147
User time (sec): 156.963
System time (sec): 1.184
Elapsed time (sec): 158.301
Maximum memory used (kb): 892648.
Average memory used (kb): N/A
Minor page faults: 161612
Major page faults: 0
Voluntary context switches: 3244