./iterations/neb0_image08_iter30_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:51:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.219 0.489- 5 1.63 6 1.64
2 0.552 0.457 0.400- 6 1.63 8 1.65
3 0.331 0.359 0.672- 7 1.63 5 1.65
4 0.367 0.588 0.541- 8 1.64 7 1.66
5 0.335 0.223 0.580- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.601 0.307 0.442- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.296 0.518 0.673- 14 1.47 13 1.48 3 1.63 4 1.66
8 0.504 0.605 0.451- 17 1.47 16 1.49 4 1.64 2 1.65
9 0.336 0.107 0.673- 5 1.49
10 0.217 0.221 0.488- 5 1.49
11 0.662 0.236 0.327- 6 1.49
12 0.699 0.318 0.554- 6 1.49
13 0.149 0.531 0.676- 7 1.48
14 0.345 0.568 0.803- 7 1.47
15 0.331 0.838 0.416- 18 0.72
16 0.493 0.678 0.322- 8 1.49
17 0.604 0.672 0.537- 8 1.47
18 0.319 0.827 0.487- 15 0.72
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)
0.470361170 0.219295560 0.488915170
0.552311240 0.456799950 0.400118010
0.330806970 0.359403430 0.671820760
0.366785540 0.588222530 0.540540750
0.334644240 0.222871900 0.579743730
0.601049470 0.307371830 0.442242560
0.295742990 0.518278930 0.673420220
0.503773820 0.605470760 0.451435610
0.336150180 0.106914410 0.672651810
0.216918560 0.220560550 0.488356300
0.662072530 0.235756830 0.326900150
0.698599750 0.317819610 0.554445330
0.148662150 0.530559050 0.676080790
0.345063310 0.567788490 0.803157440
0.331327280 0.838418700 0.416341980
0.492871870 0.677840020 0.321529700
0.603867580 0.672391320 0.536546410
0.319077490 0.826754110 0.486811290
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)
0.47036117 0.21929556 0.48891517
0.55231124 0.45679995 0.40011801
0.33080697 0.35940343 0.67182076
0.36678554 0.58822253 0.54054075
0.33464424 0.22287190 0.57974373
0.60104947 0.30737183 0.44224256
0.29574299 0.51827893 0.67342022
0.50377382 0.60547076 0.45143561
0.33615018 0.10691441 0.67265181
0.21691856 0.22056055 0.48835630
0.66207253 0.23575683 0.32690015
0.69859975 0.31781961 0.55444533
0.14866215 0.53055905 0.67608079
0.34506331 0.56778849 0.80315744
0.33132728 0.83841870 0.41634198
0.49287187 0.67784002 0.32152970
0.60386758 0.67239132 0.53654641
0.31907749 0.82675411 0.48681129
position of ions in cartesian coordinates (Angst):
4.70361170 2.19295560 4.88915170
5.52311240 4.56799950 4.00118010
3.30806970 3.59403430 6.71820760
3.66785540 5.88222530 5.40540750
3.34644240 2.22871900 5.79743730
6.01049470 3.07371830 4.42242560
2.95742990 5.18278930 6.73420220
5.03773820 6.05470760 4.51435610
3.36150180 1.06914410 6.72651810
2.16918560 2.20560550 4.88356300
6.62072530 2.35756830 3.26900150
6.98599750 3.17819610 5.54445330
1.48662150 5.30559050 6.76080790
3.45063310 5.67788490 8.03157440
3.31327280 8.38418700 4.16341980
4.92871870 6.77840020 3.21529700
6.03867580 6.72391320 5.36546410
3.19077490 8.26754110 4.86811290
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1342
Maximum index for augmentation-charges 4063 (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) : 0.3768508E+03 (-0.1429101E+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 = 1111.21644957
-Hartree energ DENC = -2900.11063997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27900601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00756051
eigenvalues EBANDS = -267.26642808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.85076603 eV
energy without entropy = 376.84320552 energy(sigma->0) = 376.84824586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3731376E+03 (-0.3594126E+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 = 1111.21644957
-Hartree energ DENC = -2900.11063997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27900601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00372785
eigenvalues EBANDS = -640.40020324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.71315820 eV
energy without entropy = 3.70943035 energy(sigma->0) = 3.71191558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004697E+03 (-0.1001404E+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 = 1111.21644957
-Hartree energ DENC = -2900.11063997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27900601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01571195
eigenvalues EBANDS = -740.88191045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75656490 eV
energy without entropy = -96.77227685 energy(sigma->0) = -96.76180222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4376650E+01 (-0.4365982E+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 = 1111.21644957
-Hartree energ DENC = -2900.11063997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27900601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02071519
eigenvalues EBANDS = -745.26356363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13321485 eV
energy without entropy = -101.15393003 energy(sigma->0) = -101.14011991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8350571E-01 (-0.8347118E-01)
number of electron 50.0000243 magnetization
augmentation part 2.7062619 magnetization
Broyden mixing:
rms(total) = 0.22893E+01 rms(broyden)= 0.22884E+01
rms(prec ) = 0.27933E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -2900.11063997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27900601
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02027528
eigenvalues EBANDS = -745.34662944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21672056 eV
energy without entropy = -101.23699584 energy(sigma->0) = -101.22347899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8754214E+01 (-0.3075151E+01)
number of electron 50.0000203 magnetization
augmentation part 2.1397666 magnetization
Broyden mixing:
rms(total) = 0.12024E+01 rms(broyden)= 0.12020E+01
rms(prec ) = 0.13364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
1.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3002.53760906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.12169652
PAW double counting = 3175.37570685 -3113.78049999
entropy T*S EENTRO = 0.01795874
eigenvalues EBANDS = -639.51136011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.46250629 eV
energy without entropy = -92.48046503 energy(sigma->0) = -92.46849254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9063607E+00 (-0.1719155E+00)
number of electron 50.0000199 magnetization
augmentation part 2.0518054 magnetization
Broyden mixing:
rms(total) = 0.48067E+00 rms(broyden)= 0.48060E+00
rms(prec ) = 0.58537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1061 1.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3029.78011648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34501486
PAW double counting = 4934.29847308 -4872.84244526
entropy T*S EENTRO = 0.01592020
eigenvalues EBANDS = -613.44459278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55614563 eV
energy without entropy = -91.57206583 energy(sigma->0) = -91.56145236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3803808E+00 (-0.5513160E-01)
number of electron 50.0000200 magnetization
augmentation part 2.0702158 magnetization
Broyden mixing:
rms(total) = 0.16547E+00 rms(broyden)= 0.16546E+00
rms(prec ) = 0.22519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1901 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3045.72828097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.65085788
PAW double counting = 5707.81495060 -5646.37538661
entropy T*S EENTRO = 0.01475832
eigenvalues EBANDS = -598.40426484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17576486 eV
energy without entropy = -91.19052318 energy(sigma->0) = -91.18068430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8455351E-01 (-0.1318023E-01)
number of electron 50.0000201 magnetization
augmentation part 2.0728799 magnetization
Broyden mixing:
rms(total) = 0.43374E-01 rms(broyden)= 0.43350E-01
rms(prec ) = 0.87359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5816
2.4379 1.0960 1.0960 1.6964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3061.66511155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65064884
PAW double counting = 6016.20309293 -5954.81730824
entropy T*S EENTRO = 0.01465029
eigenvalues EBANDS = -583.32878438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09121135 eV
energy without entropy = -91.10586164 energy(sigma->0) = -91.09609478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.9687192E-02 (-0.4510164E-02)
number of electron 50.0000200 magnetization
augmentation part 2.0625449 magnetization
Broyden mixing:
rms(total) = 0.30141E-01 rms(broyden)= 0.30128E-01
rms(prec ) = 0.53694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
2.5126 2.5126 0.9544 1.1687 1.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3071.76482508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04280131
PAW double counting = 6029.97713271 -5968.60666788
entropy T*S EENTRO = 0.01479436
eigenvalues EBANDS = -573.59636035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08152416 eV
energy without entropy = -91.09631852 energy(sigma->0) = -91.08645561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.4879056E-02 (-0.1417338E-02)
number of electron 50.0000200 magnetization
augmentation part 2.0703826 magnetization
Broyden mixing:
rms(total) = 0.16692E-01 rms(broyden)= 0.16683E-01
rms(prec ) = 0.31153E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
2.7400 2.2552 1.6659 0.9313 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3073.21093557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94436535
PAW double counting = 5939.38133955 -5877.96016037
entropy T*S EENTRO = 0.01468267
eigenvalues EBANDS = -572.10729561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08640321 eV
energy without entropy = -91.10108589 energy(sigma->0) = -91.09129744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2514241E-02 (-0.2470763E-03)
number of electron 50.0000200 magnetization
augmentation part 2.0704345 magnetization
Broyden mixing:
rms(total) = 0.12561E-01 rms(broyden)= 0.12560E-01
rms(prec ) = 0.20953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8280
3.7919 2.5262 2.1414 1.1696 1.1696 0.9370 1.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3075.97582838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.03955895
PAW double counting = 5959.88641539 -5898.46431149
entropy T*S EENTRO = 0.01464768
eigenvalues EBANDS = -569.44100037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.08891745 eV
energy without entropy = -91.10356514 energy(sigma->0) = -91.09380002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4528837E-02 (-0.3646845E-03)
number of electron 50.0000200 magnetization
augmentation part 2.0655338 magnetization
Broyden mixing:
rms(total) = 0.68420E-02 rms(broyden)= 0.68343E-02
rms(prec ) = 0.10619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8122
4.2478 2.4936 2.2506 1.2718 1.0058 1.0058 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.29291488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.09028618
PAW double counting = 5974.29697729 -5912.88033682
entropy T*S EENTRO = 0.01465460
eigenvalues EBANDS = -567.17371343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09344629 eV
energy without entropy = -91.10810090 energy(sigma->0) = -91.09833116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2519907E-02 (-0.6781893E-04)
number of electron 50.0000200 magnetization
augmentation part 2.0670607 magnetization
Broyden mixing:
rms(total) = 0.26780E-02 rms(broyden)= 0.26763E-02
rms(prec ) = 0.52511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
5.7591 2.7312 2.4277 1.6388 0.9368 1.0807 1.0807 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.36601947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07336185
PAW double counting = 5968.96563088 -5907.54477661
entropy T*S EENTRO = 0.01463308
eigenvalues EBANDS = -567.09039669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09596620 eV
energy without entropy = -91.11059927 energy(sigma->0) = -91.10084389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2293413E-02 (-0.2729720E-04)
number of electron 50.0000200 magnetization
augmentation part 2.0673953 magnetization
Broyden mixing:
rms(total) = 0.16360E-02 rms(broyden)= 0.16355E-02
rms(prec ) = 0.29549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
6.1485 2.7838 2.3490 1.9535 0.9734 0.9734 1.1131 1.1131 1.0698 1.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.58168608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.07213730
PAW double counting = 5968.41524027 -5906.99579234
entropy T*S EENTRO = 0.01462505
eigenvalues EBANDS = -566.87438457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09825961 eV
energy without entropy = -91.11288466 energy(sigma->0) = -91.10313463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.9186151E-03 (-0.6922935E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0676623 magnetization
Broyden mixing:
rms(total) = 0.10514E-02 rms(broyden)= 0.10510E-02
rms(prec ) = 0.18289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1404
7.1927 3.5919 2.6199 2.1498 1.6659 1.1045 1.1045 0.9451 0.9451 1.1124
1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.50560180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06475457
PAW double counting = 5965.33028080 -5903.90977271
entropy T*S EENTRO = 0.01462191
eigenvalues EBANDS = -566.94506175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09917823 eV
energy without entropy = -91.11380013 energy(sigma->0) = -91.10405219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 564
total energy-change (2. order) :-0.6252093E-03 (-0.7490333E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0674473 magnetization
Broyden mixing:
rms(total) = 0.75099E-03 rms(broyden)= 0.75061E-03
rms(prec ) = 0.10293E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0877
7.3312 3.7414 2.5307 2.2913 1.7278 0.9285 0.9937 0.9937 1.1319 1.1319
1.1254 1.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.50378640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06505143
PAW double counting = 5967.03935329 -5905.61925260
entropy T*S EENTRO = 0.01461915
eigenvalues EBANDS = -566.94738906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09980344 eV
energy without entropy = -91.11442258 energy(sigma->0) = -91.10467648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1066716E-03 (-0.7507632E-06)
number of electron 50.0000200 magnetization
augmentation part 2.0674279 magnetization
Broyden mixing:
rms(total) = 0.31666E-03 rms(broyden)= 0.31656E-03
rms(prec ) = 0.47135E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1746
7.6809 4.3383 2.6706 2.6706 1.6949 1.6111 1.1545 1.1545 1.2009 1.2009
0.9704 0.9704 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.48713142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06451528
PAW double counting = 5966.44928188 -5905.02920292
entropy T*S EENTRO = 0.01462026
eigenvalues EBANDS = -566.96359394
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09991011 eV
energy without entropy = -91.11453037 energy(sigma->0) = -91.10478353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 459
total energy-change (2. order) :-0.7961482E-04 (-0.2283406E-05)
number of electron 50.0000200 magnetization
augmentation part 2.0673462 magnetization
Broyden mixing:
rms(total) = 0.63481E-03 rms(broyden)= 0.63437E-03
rms(prec ) = 0.81031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0777
7.6778 4.5423 2.7368 2.5104 1.7836 1.5837 1.1510 1.1510 1.1457 1.1457
0.9552 0.9552 0.8745 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.48750574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06494775
PAW double counting = 5966.56179017 -5905.14182499
entropy T*S EENTRO = 0.01462108
eigenvalues EBANDS = -566.96361875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09998972 eV
energy without entropy = -91.11461080 energy(sigma->0) = -91.10486341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1232533E-05 (-0.1755664E-06)
number of electron 50.0000200 magnetization
augmentation part 2.0673462 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1111.21644957
-Hartree energ DENC = -3078.49039044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06508925
PAW double counting = 5966.88180679 -5905.46187585
entropy T*S EENTRO = 0.01462057
eigenvalues EBANDS = -566.96084204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09999095 eV
energy without entropy = -91.11461153 energy(sigma->0) = -91.10486448
--------------------------------------------------------------------------------------------------------
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 -79.6286 2 -79.6906 3 -79.6682 4 -79.8147 5 -93.0832
6 -93.0615 7 -93.1728 8 -93.1986 9 -39.6461 10 -39.6347
11 -39.6436 12 -39.5817 13 -39.7630 14 -39.7354 15 -40.6209
16 -39.6762 17 -39.7712 18 -40.6423
E-fermi : -5.7263 XC(G=0): -2.5785 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3611 2.00000
2 -23.8140 2.00000
3 -23.7923 2.00000
4 -23.2236 2.00000
5 -14.2982 2.00000
6 -13.0532 2.00000
7 -13.0278 2.00000
8 -11.0272 2.00000
9 -10.3999 2.00000
10 -9.7858 2.00000
11 -9.5744 2.00000
12 -9.2484 2.00000
13 -9.2446 2.00000
14 -8.9980 2.00000
15 -8.7410 2.00000
16 -8.4632 2.00000
17 -8.1193 2.00000
18 -7.6839 2.00000
19 -7.5434 2.00000
20 -7.1495 2.00000
21 -6.8686 2.00000
22 -6.7616 2.00000
23 -6.2132 2.00308
24 -6.1844 2.00561
25 -5.8893 1.98773
26 0.1961 0.00000
27 0.3475 0.00000
28 0.4648 0.00000
29 0.6315 0.00000
30 0.6999 0.00000
31 1.3191 0.00000
32 1.4312 0.00000
33 1.4866 0.00000
34 1.5504 0.00000
35 1.7603 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3615 2.00000
2 -23.8144 2.00000
3 -23.7928 2.00000
4 -23.2242 2.00000
5 -14.2984 2.00000
6 -13.0535 2.00000
7 -13.0283 2.00000
8 -11.0277 2.00000
9 -10.3986 2.00000
10 -9.7872 2.00000
11 -9.5748 2.00000
12 -9.2494 2.00000
13 -9.2453 2.00000
14 -8.9982 2.00000
15 -8.7411 2.00000
16 -8.4638 2.00000
17 -8.1198 2.00000
18 -7.6848 2.00000
19 -7.5443 2.00000
20 -7.1508 2.00000
21 -6.8699 2.00000
22 -6.7628 2.00000
23 -6.2138 2.00304
24 -6.1800 2.00611
25 -5.8965 2.00408
26 0.3036 0.00000
27 0.3675 0.00000
28 0.5370 0.00000
29 0.6494 0.00000
30 0.6730 0.00000
31 0.9538 0.00000
32 1.4511 0.00000
33 1.4791 0.00000
34 1.7051 0.00000
35 1.7443 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3615 2.00000
2 -23.8145 2.00000
3 -23.7928 2.00000
4 -23.2241 2.00000
5 -14.2977 2.00000
6 -13.0539 2.00000
7 -13.0300 2.00000
8 -11.0254 2.00000
9 -10.3762 2.00000
10 -9.7913 2.00000
11 -9.6264 2.00000
12 -9.2790 2.00000
13 -9.2368 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
1 -24.3614 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.670 -16.748 -0.043 -0.023 0.004 0.054 0.028 -0.005
-16.748 20.550 0.054 0.029 -0.005 -0.069 -0.036 0.006
-0.043 0.054 -10.235 0.012 -0.037 12.640 -0.016 0.050
-0.023 0.029 0.012 -10.242 0.064 -0.016 12.649 -0.085
0.004 -0.005 -0.037 0.064 -10.331 0.050 -0.085 12.768
0.054 -0.069 12.640 -0.016 0.050 -15.530 0.022 -0.067
0.028 -0.036 -0.016 12.649 -0.085 0.022 -15.542 0.115
-0.005 0.006 0.050 -0.085 12.768 -0.067 0.115 -15.702
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.151 0.077 -0.016 0.061 0.031 -0.006
0.578 0.142 0.139 0.072 -0.012 0.028 0.014 -0.003
0.151 0.139 2.275 -0.027 0.073 0.281 -0.017 0.051
0.077 0.072 -0.027 2.302 -0.128 -0.017 0.293 -0.087
-0.016 -0.012 0.073 -0.128 2.463 0.051 -0.087 0.411
0.061 0.028 0.281 -0.017 0.051 0.039 -0.005 0.014
0.031 0.014 -0.017 0.293 -0.087 -0.005 0.043 -0.024
-0.006 -0.003 0.051 -0.087 0.411 0.014 -0.024 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 64.11043 1263.29321 -216.18930 -81.97701 -47.41620 -738.77958
Hartree 778.88604 1712.06427 587.54251 -60.55672 -37.96183 -479.50800
E(xc) -204.91473 -204.30135 -204.94631 -0.08955 -0.06757 -0.60942
Local -1423.74016 -3536.69391 -954.98166 140.91078 83.71432 1195.12343
n-local 15.00869 14.14656 14.99021 0.45467 0.75341 -0.41884
augment 7.66333 7.10413 7.82113 -0.00011 -0.06358 0.81015
Kinetic 753.52650 736.82098 754.92405 0.26583 0.93349 24.59226
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9268439 -0.0330563 -3.3063129 -0.9920999 -0.1079633 1.2100041
in kB -3.0871457 -0.0529620 -5.2972996 -1.5895200 -0.1729763 1.9386412
external PRESSURE = -2.8124691 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.196E+03 0.639E+02 0.372E+02 -.213E+03 -.731E+02 -.137E+01 0.174E+02 0.915E+01 0.906E-04 -.180E-02 -.252E-03
-.112E+03 -.413E+02 0.172E+03 0.111E+03 0.430E+02 -.191E+03 0.110E+01 -.142E+01 0.190E+02 0.311E-03 0.609E-04 0.339E-03
0.662E+02 0.621E+02 -.190E+03 -.599E+02 -.679E+02 0.207E+03 -.620E+01 0.513E+01 -.177E+02 0.393E-03 -.312E-03 0.179E-02
0.997E+02 -.156E+03 0.135E+02 -.113E+03 0.165E+03 -.210E+02 0.126E+02 -.885E+01 0.789E+01 0.286E-03 0.246E-03 0.668E-03
0.119E+03 0.143E+03 -.224E+02 -.121E+03 -.145E+03 0.222E+02 0.202E+01 0.209E+01 0.345E+00 0.940E-03 0.944E-03 0.544E-03
-.175E+03 0.777E+02 0.413E+02 0.178E+03 -.783E+02 -.407E+02 -.291E+01 0.190E+00 -.419E+00 -.435E-03 -.197E-02 0.746E-03
0.110E+03 -.962E+02 -.130E+03 -.112E+03 0.953E+02 0.134E+03 0.248E+01 0.931E+00 -.450E+01 0.196E-04 -.194E-02 0.117E-02
-.801E+02 -.155E+03 0.571E+02 0.836E+02 0.157E+03 -.579E+02 -.331E+01 -.268E+01 0.463E+00 0.601E-03 0.153E-02 0.121E-03
0.929E+01 0.410E+02 -.314E+02 -.927E+01 -.435E+02 0.334E+02 -.416E-01 0.249E+01 -.201E+01 -.116E-06 -.886E-04 0.622E-04
0.463E+02 0.163E+02 0.257E+02 -.488E+02 -.164E+02 -.276E+02 0.248E+01 0.567E-01 0.194E+01 -.563E-04 -.433E-04 0.208E-05
-.314E+02 0.257E+02 0.379E+02 0.327E+02 -.271E+02 -.404E+02 -.131E+01 0.156E+01 0.246E+01 0.937E-04 -.229E-03 -.126E-03
-.463E+02 0.644E+01 -.285E+02 0.484E+02 -.624E+01 0.309E+02 -.206E+01 -.212E+00 -.235E+01 0.111E-03 -.631E-04 0.185E-03
0.515E+02 -.126E+02 -.131E+02 -.549E+02 0.130E+02 0.129E+02 0.323E+01 -.206E+00 -.155E+00 -.122E-03 -.698E-04 0.183E-03
-.396E+01 -.226E+02 -.498E+02 0.532E+01 0.240E+02 0.527E+02 -.103E+01 -.102E+01 -.292E+01 0.619E-05 -.272E-04 0.141E-03
0.754E+01 -.174E+02 0.314E+02 -.653E+01 0.186E+02 -.377E+02 -.887E+00 -.873E+00 0.530E+01 0.118E-03 0.122E-03 -.118E-04
-.411E+01 -.314E+02 0.439E+02 0.358E+01 0.330E+02 -.465E+02 0.123E+00 -.148E+01 0.281E+01 0.733E-04 0.282E-03 -.131E-03
-.400E+02 -.327E+02 -.197E+02 0.424E+02 0.342E+02 0.218E+02 -.219E+01 -.150E+01 -.185E+01 0.631E-04 0.156E-03 0.804E-04
0.160E+02 -.154E+02 -.146E+02 -.172E+02 0.145E+02 0.208E+02 0.959E+00 0.900E+00 -.530E+01 0.937E-04 0.143E-03 0.728E-04
-----------------------------------------------------------------------------------------------
-.365E+01 -.125E+02 -.121E+02 -.391E-13 0.906E-13 0.142E-12 0.366E+01 0.125E+02 0.121E+02 0.259E-02 -.306E-02 0.559E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70361 2.19296 4.88915 0.191783 -0.136995 -0.069131
5.52311 4.56800 4.00118 0.153142 0.283185 -0.054900
3.30807 3.59403 6.71821 0.107719 -0.663493 -0.037408
3.66786 5.88223 5.40541 -0.463489 0.065027 0.407415
3.34644 2.22872 5.79744 -0.138578 0.013604 0.164490
6.01049 3.07372 4.42243 0.105027 -0.457079 0.150003
2.95743 5.18279 6.73420 0.153006 0.040154 -0.235438
5.03774 6.05471 4.51436 0.115673 -0.266066 -0.410817
3.36150 1.06914 6.72652 -0.016654 -0.010130 -0.021808
2.16919 2.20561 4.88356 -0.010377 -0.016706 0.022342
6.62073 2.35757 3.26900 -0.065627 0.143080 -0.027700
6.98600 3.17820 5.54445 -0.001097 -0.009591 0.051174
1.48662 5.30559 6.76081 -0.207003 0.268444 -0.393659
3.45063 5.67788 8.03157 0.332371 0.334957 0.046260
3.31327 8.38419 4.16342 0.122444 0.307896 -0.942487
4.92872 6.77840 3.21530 -0.408905 0.116000 0.249336
6.03868 6.72391 5.36546 0.244204 0.021343 0.198793
3.19077 8.26754 4.86811 -0.213640 -0.033630 0.903534
-----------------------------------------------------------------------------------
total drift: 0.007920 0.007994 -0.009361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0999909543 eV
energy without entropy= -91.1146115276 energy(sigma->0) = -91.10486448
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.220
2 1.237 2.980 0.005 4.222
3 1.237 2.980 0.005 4.222
4 1.233 2.971 0.005 4.209
5 0.673 0.960 0.309 1.942
6 0.672 0.965 0.313 1.950
7 0.673 0.963 0.308 1.944
8 0.672 0.956 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.163 0.001 0.000 0.164
16 0.152 0.001 0.000 0.152
17 0.154 0.001 0.000 0.155
18 0.162 0.001 0.000 0.164
--------------------------------------------------
tot 9.18 15.76 1.26 26.20
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 147.283
User time (sec): 146.567
System time (sec): 0.716
Elapsed time (sec): 147.449
Maximum memory used (kb): 891224.
Average memory used (kb): N/A
Minor page faults: 115716
Major page faults: 0
Voluntary context switches: 2324