iterations/neb0_image07_iter12_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 21:01:11
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 0.469 0.224 0.487- 5 1.63 6 1.65
2 0.560 0.458 0.388- 6 1.65 8 1.70
3 0.330 0.362 0.674- 7 1.63 5 1.68
4 0.353 0.608 0.553- 7 1.70 8 1.86
5 0.333 0.225 0.576- 9 1.48 10 1.49 1 1.63 3 1.68
6 0.604 0.307 0.440- 11 1.48 12 1.49 1 1.65 2 1.65
7 0.289 0.519 0.683- 14 1.55 13 1.56 3 1.63 4 1.70
8 0.499 0.609 0.438- 17 1.49 16 1.60 2 1.70 4 1.86
9 0.334 0.111 0.670- 5 1.48
10 0.216 0.226 0.484- 5 1.49
11 0.665 0.234 0.327- 6 1.48
12 0.698 0.321 0.556- 6 1.49
13 0.133 0.518 0.693- 7 1.56
14 0.344 0.559 0.822- 7 1.55
15 0.336 0.820 0.421- 18 0.68
16 0.526 0.686 0.300- 8 1.60
17 0.597 0.676 0.530- 8 1.49
18 0.324 0.811 0.487- 15 0.68
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)
0.469361550 0.224154460 0.487061700
0.560097410 0.457932670 0.388214440
0.329974450 0.361506200 0.673677210
0.353005490 0.608007380 0.553271850
0.332917020 0.224880440 0.576224070
0.603912150 0.307283090 0.440494660
0.288611020 0.518996300 0.683018870
0.499489410 0.609140120 0.438472490
0.334430840 0.110559340 0.669572640
0.215906620 0.225737000 0.484300820
0.664634050 0.233947020 0.326552360
0.697982870 0.321349680 0.555510100
0.133038840 0.517672890 0.693311690
0.344048840 0.558802840 0.822273570
0.335714030 0.820320620 0.421209110
0.525969370 0.685765640 0.300420270
0.596554380 0.675875800 0.530305880
0.324437800 0.810586480 0.487166260
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)
0.46936155 0.22415446 0.48706170
0.56009741 0.45793267 0.38821444
0.32997445 0.36150620 0.67367721
0.35300549 0.60800738 0.55327185
0.33291702 0.22488044 0.57622407
0.60391215 0.30728309 0.44049466
0.28861102 0.51899630 0.68301887
0.49948941 0.60914012 0.43847249
0.33443084 0.11055934 0.66957264
0.21590662 0.22573700 0.48430082
0.66463405 0.23394702 0.32655236
0.69798287 0.32134968 0.55551010
0.13303884 0.51767289 0.69331169
0.34404884 0.55880284 0.82227357
0.33571403 0.82032062 0.42120911
0.52596937 0.68576564 0.30042027
0.59655438 0.67587580 0.53030588
0.32443780 0.81058648 0.48716626
position of ions in cartesian coordinates (Angst):
4.69361550 2.24154460 4.87061700
5.60097410 4.57932670 3.88214440
3.29974450 3.61506200 6.73677210
3.53005490 6.08007380 5.53271850
3.32917020 2.24880440 5.76224070
6.03912150 3.07283090 4.40494660
2.88611020 5.18996300 6.83018870
4.99489410 6.09140120 4.38472490
3.34430840 1.10559340 6.69572640
2.15906620 2.25737000 4.84300820
6.64634050 2.33947020 3.26552360
6.97982870 3.21349680 5.55510100
1.33038840 5.17672890 6.93311690
3.44048840 5.58802840 8.22273570
3.35714030 8.20320620 4.21209110
5.25969370 6.85765640 3.00420270
5.96554380 6.75875800 5.30305880
3.24437800 8.10586480 4.87166260
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654003E+03 (-0.1422341E+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 = 989.72098078
-Hartree energ DENC = -2794.99786524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42592777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00046320
eigenvalues EBANDS = -261.47400562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.40031888 eV
energy without entropy = 365.39985568 energy(sigma->0) = 365.40016448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3629339E+03 (-0.3507477E+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 = 989.72098078
-Hartree energ DENC = -2794.99786524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42592777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00157335
eigenvalues EBANDS = -624.40903025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.46640441 eV
energy without entropy = 2.46483106 energy(sigma->0) = 2.46587996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.9786424E+02 (-0.9747701E+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 = 989.72098078
-Hartree energ DENC = -2794.99786524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42592777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01289166
eigenvalues EBANDS = -722.28458544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39783247 eV
energy without entropy = -95.41072413 energy(sigma->0) = -95.40212969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4114778E+01 (-0.4100033E+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 = 989.72098078
-Hartree energ DENC = -2794.99786524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42592777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01387663
eigenvalues EBANDS = -726.40034854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.51261060 eV
energy without entropy = -99.52648724 energy(sigma->0) = -99.51723615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8144543E-01 (-0.8140999E-01)
number of electron 50.0000027 magnetization
augmentation part 2.6792779 magnetization
Broyden mixing:
rms(total) = 0.21818E+01 rms(broyden)= 0.21809E+01
rms(prec ) = 0.27047E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2794.99786524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.42592777
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01376037
eigenvalues EBANDS = -726.48167770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.59405603 eV
energy without entropy = -99.60781640 energy(sigma->0) = -99.59864282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8618847E+01 (-0.3135227E+01)
number of electron 50.0000020 magnetization
augmentation part 2.0803008 magnetization
Broyden mixing:
rms(total) = 0.11390E+01 rms(broyden)= 0.11386E+01
rms(prec ) = 0.12743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2895.02200186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.13934418
PAW double counting = 2988.43707847 -2926.70652635
entropy T*S EENTRO = 0.01167605
eigenvalues EBANDS = -623.19091163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.97520917 eV
energy without entropy = -90.98688521 energy(sigma->0) = -90.97910118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8335636E+00 (-0.1656128E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0046410 magnetization
Broyden mixing:
rms(total) = 0.48498E+00 rms(broyden)= 0.48492E+00
rms(prec ) = 0.59298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
1.0860 1.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2916.30495103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97284932
PAW double counting = 4394.65082053 -4332.94022709
entropy T*S EENTRO = 0.01191255
eigenvalues EBANDS = -602.88818179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.14164555 eV
energy without entropy = -90.15355810 energy(sigma->0) = -90.14561640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3800321E+00 (-0.7292593E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0292325 magnetization
Broyden mixing:
rms(total) = 0.16839E+00 rms(broyden)= 0.16836E+00
rms(prec ) = 0.22957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
2.1022 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2931.55211286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25224762
PAW double counting = 5048.81373449 -4987.08340747
entropy T*S EENTRO = 0.01187362
eigenvalues EBANDS = -588.56008083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76161345 eV
energy without entropy = -89.77348707 energy(sigma->0) = -89.76557132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8353591E-01 (-0.1422966E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0216826 magnetization
Broyden mixing:
rms(total) = 0.52351E-01 rms(broyden)= 0.52323E-01
rms(prec ) = 0.92388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4395
2.3024 1.0180 1.0180 1.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2947.37917073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23616379
PAW double counting = 5271.04043946 -5209.37268216
entropy T*S EENTRO = 0.01175746
eigenvalues EBANDS = -573.57071734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67807753 eV
energy without entropy = -89.68983499 energy(sigma->0) = -89.68199669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1008536E-01 (-0.2317422E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0181547 magnetization
Broyden mixing:
rms(total) = 0.28724E-01 rms(broyden)= 0.28717E-01
rms(prec ) = 0.58454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5358
2.2710 2.2710 1.0891 1.0891 0.9587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2953.88223455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50903511
PAW double counting = 5282.84496657 -5221.17988648
entropy T*S EENTRO = 0.01181299
eigenvalues EBANDS = -567.32781779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66799217 eV
energy without entropy = -89.67980516 energy(sigma->0) = -89.67192983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2041952E-02 (-0.1252262E-02)
number of electron 50.0000021 magnetization
augmentation part 2.0228402 magnetization
Broyden mixing:
rms(total) = 0.16595E-01 rms(broyden)= 0.16586E-01
rms(prec ) = 0.35894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.5188 2.1513 1.0167 1.0167 1.0323 1.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2957.60403149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56585588
PAW double counting = 5231.87146085 -5170.18293193
entropy T*S EENTRO = 0.01185291
eigenvalues EBANDS = -563.68837231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67003412 eV
energy without entropy = -89.68188703 energy(sigma->0) = -89.67398509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.1749002E-02 (-0.2985871E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0193149 magnetization
Broyden mixing:
rms(total) = 0.10632E-01 rms(broyden)= 0.10629E-01
rms(prec ) = 0.25540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5234
2.5809 2.5809 0.9576 1.2132 1.2132 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2959.75039886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64021646
PAW double counting = 5240.78879187 -5179.10058035
entropy T*S EENTRO = 0.01180098
eigenvalues EBANDS = -561.61774521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67178313 eV
energy without entropy = -89.68358411 energy(sigma->0) = -89.67571679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4656020E-02 (-0.3573881E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0223079 magnetization
Broyden mixing:
rms(total) = 0.10400E-01 rms(broyden)= 0.10396E-01
rms(prec ) = 0.17253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6336
3.4869 2.4951 2.0598 0.9265 1.0728 1.0728 0.9773 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2961.52067782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63781715
PAW double counting = 5220.08975875 -5158.38277354
entropy T*S EENTRO = 0.01178858
eigenvalues EBANDS = -559.86848425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67643915 eV
energy without entropy = -89.68822773 energy(sigma->0) = -89.68036867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2363003E-02 (-0.1316265E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0195266 magnetization
Broyden mixing:
rms(total) = 0.53745E-02 rms(broyden)= 0.53718E-02
rms(prec ) = 0.94546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
4.1935 2.7042 1.9873 1.1263 1.1263 1.1127 0.9513 1.0239 1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.09458562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68432769
PAW double counting = 5231.65897862 -5169.95604408
entropy T*S EENTRO = 0.01178740
eigenvalues EBANDS = -558.33939813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.67880215 eV
energy without entropy = -89.69058955 energy(sigma->0) = -89.68273128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2905004E-02 (-0.1628585E-03)
number of electron 50.0000021 magnetization
augmentation part 2.0198847 magnetization
Broyden mixing:
rms(total) = 0.64481E-02 rms(broyden)= 0.64438E-02
rms(prec ) = 0.88410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
5.0042 2.6906 2.1912 1.3892 1.0333 1.0333 0.9189 1.0646 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.40400302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67122871
PAW double counting = 5227.32676219 -5165.62298226
entropy T*S EENTRO = 0.01181071
eigenvalues EBANDS = -558.02065546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68170715 eV
energy without entropy = -89.69351787 energy(sigma->0) = -89.68564406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1168108E-02 (-0.4300765E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0200434 magnetization
Broyden mixing:
rms(total) = 0.30355E-02 rms(broyden)= 0.30343E-02
rms(prec ) = 0.43474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
5.6660 2.4925 2.4925 1.6304 1.0009 1.0009 0.8847 1.0259 1.0259 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.54211252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67353123
PAW double counting = 5229.02618230 -5167.32208325
entropy T*S EENTRO = 0.01180537
eigenvalues EBANDS = -557.88633036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68287526 eV
energy without entropy = -89.69468063 energy(sigma->0) = -89.68681038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.5737875E-03 (-0.1936797E-04)
number of electron 50.0000021 magnetization
augmentation part 2.0200578 magnetization
Broyden mixing:
rms(total) = 0.13696E-02 rms(broyden)= 0.13674E-02
rms(prec ) = 0.24454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8061
6.4373 2.7928 2.3118 2.0757 1.0182 0.8889 1.0723 1.0723 1.0199 1.0199
0.9822 0.9822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.58164715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67329176
PAW double counting = 5229.88936972 -5168.18560794
entropy T*S EENTRO = 0.01179937
eigenvalues EBANDS = -557.84678677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68344905 eV
energy without entropy = -89.69524841 energy(sigma->0) = -89.68738217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.7360020E-03 (-0.7977561E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0203174 magnetization
Broyden mixing:
rms(total) = 0.89966E-03 rms(broyden)= 0.89896E-03
rms(prec ) = 0.14417E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8859
6.9954 3.3065 2.6609 2.1307 1.6213 0.9902 0.9902 1.0395 1.0395 0.9083
0.8890 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.50746598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66634580
PAW double counting = 5228.22185733 -5166.51760881
entropy T*S EENTRO = 0.01179761
eigenvalues EBANDS = -557.91524298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68418505 eV
energy without entropy = -89.69598266 energy(sigma->0) = -89.68811759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3203863E-03 (-0.2908412E-05)
number of electron 50.0000021 magnetization
augmentation part 2.0202018 magnetization
Broyden mixing:
rms(total) = 0.54314E-03 rms(broyden)= 0.54296E-03
rms(prec ) = 0.76076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9158
7.3601 3.8198 2.4260 2.4260 1.7175 0.9713 0.9713 1.0614 1.0614 1.0428
1.0428 1.0832 0.8999 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.52550078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66737894
PAW double counting = 5229.42147134 -5167.71766425
entropy T*S EENTRO = 0.01180050
eigenvalues EBANDS = -557.89812316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68450544 eV
energy without entropy = -89.69630593 energy(sigma->0) = -89.68843894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8975469E-04 (-0.9561552E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0201510 magnetization
Broyden mixing:
rms(total) = 0.22073E-03 rms(broyden)= 0.22037E-03
rms(prec ) = 0.34846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9823
7.6380 4.4597 2.6540 2.4101 2.0184 1.5152 0.9779 0.9779 1.0544 1.0544
1.0330 1.0330 1.0390 0.8835 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.51818476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66700209
PAW double counting = 5229.58655077 -5167.88278319
entropy T*S EENTRO = 0.01180222
eigenvalues EBANDS = -557.90511430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68459519 eV
energy without entropy = -89.69639742 energy(sigma->0) = -89.68852927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4591076E-04 (-0.7004554E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0201088 magnetization
Broyden mixing:
rms(total) = 0.26221E-03 rms(broyden)= 0.26207E-03
rms(prec ) = 0.33631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9552
7.8075 4.6054 2.6601 2.4521 2.0984 1.6573 0.9764 0.9764 1.1297 1.1297
1.0135 1.0135 1.0024 1.0024 0.8793 0.8793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.51940254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66729188
PAW double counting = 5229.51733018 -5167.81355599
entropy T*S EENTRO = 0.01180126
eigenvalues EBANDS = -557.90423788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68464110 eV
energy without entropy = -89.69644236 energy(sigma->0) = -89.68857486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.9153849E-05 (-0.1931774E-06)
number of electron 50.0000021 magnetization
augmentation part 2.0201088 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 989.72098078
-Hartree energ DENC = -2963.51282677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66697082
PAW double counting = 5229.34613895 -5167.64228745
entropy T*S EENTRO = 0.01180077
eigenvalues EBANDS = -557.91057855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68465026 eV
energy without entropy = -89.69645102 energy(sigma->0) = -89.68858384
--------------------------------------------------------------------------------------------------------
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 -79.7294 2 -79.7938 3 -79.4853 4 -79.3731 5 -93.1419
6 -93.2262 7 -93.1753 8 -93.9740 9 -39.7370 10 -39.7488
11 -39.8089 12 -39.7231 13 -39.3717 14 -39.2856 15 -41.0129
16 -39.9259 17 -39.6616 18 -41.0822
E-fermi : -5.5188 XC(G=0): -2.6223 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1323 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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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-16.771 20.579 0.049 0.028 -0.004 -0.062 -0.036 0.005
-0.039 0.049 -10.253 0.012 -0.037 12.666 -0.016 0.050
-0.022 0.028 0.012 -10.260 0.064 -0.016 12.676 -0.086
0.003 -0.004 -0.037 0.064 -10.355 0.050 -0.086 12.803
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-0.004 0.005 0.050 -0.086 12.803 -0.067 0.115 -15.750
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.137 0.077 -0.016 0.055 0.031 -0.006
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0.137 0.126 2.265 -0.026 0.072 0.277 -0.017 0.051
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-0.006 -0.002 0.051 -0.087 0.416 0.014 -0.024 0.078
------------------------ 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 8.00991 1178.72370 -197.01470 -93.07820 -59.70838 -706.89680
Hartree 735.88598 1636.01629 591.60965 -60.35327 -43.01213 -464.88994
E(xc) -203.15223 -202.54537 -203.18906 -0.14398 -0.11266 -0.67668
Local -1323.88258 -3375.28716 -976.17494 149.48583 100.70991 1150.26135
n-local 12.52642 12.55154 14.37036 0.56325 0.71451 -0.24089
augment 7.57620 6.98913 7.38406 0.16726 -0.10828 0.93294
Kinetic 745.95968 731.62292 745.87927 2.48175 0.88841 26.79688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5435637 -4.3958865 -9.6023070 -0.8773638 -0.6286228 5.2868379
in kB -15.2904815 -7.0429897 -15.3845986 -1.4056923 -1.0071653 8.4704518
external PRESSURE = -12.5726899 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
-----------------------------------------------------------------------------------------------
-.324E+02 0.183E+03 0.625E+02 0.338E+02 -.198E+03 -.715E+02 -.971E+00 0.158E+02 0.885E+01 -.225E-03 -.205E-04 0.174E-03
-.102E+03 -.486E+02 0.161E+03 0.105E+03 0.520E+02 -.181E+03 -.396E+01 -.227E+01 0.208E+02 0.287E-03 0.112E-03 -.721E-03
0.537E+02 0.605E+02 -.174E+03 -.460E+02 -.674E+02 0.191E+03 -.753E+01 0.574E+01 -.173E+02 -.262E-03 -.662E-04 -.632E-04
0.765E+02 -.148E+03 0.102E+02 -.835E+02 0.164E+03 -.166E+02 0.845E+01 -.179E+02 0.530E+01 -.123E-03 0.469E-03 0.249E-03
0.119E+03 0.135E+03 -.180E+02 -.121E+03 -.137E+03 0.181E+02 0.194E+01 0.322E+01 0.623E+00 -.720E-03 -.511E-03 0.204E-03
-.168E+03 0.735E+02 0.325E+02 0.171E+03 -.744E+02 -.320E+02 -.342E+01 0.946E+00 -.324E+00 0.374E-03 0.111E-02 -.409E-03
0.105E+03 -.897E+02 -.125E+03 -.106E+03 0.870E+02 0.129E+03 0.122E+01 0.313E+01 -.364E+01 -.266E-04 0.902E-03 -.316E-03
-.334E+02 -.129E+03 0.587E+02 0.441E+02 0.132E+03 -.583E+02 -.106E+02 -.410E+01 0.515E+00 -.113E-03 -.542E-03 0.168E-03
0.923E+01 0.409E+02 -.309E+02 -.922E+01 -.436E+02 0.330E+02 -.476E-01 0.250E+01 -.210E+01 -.853E-04 -.107E-03 0.198E-04
0.454E+02 0.150E+02 0.262E+02 -.479E+02 -.150E+02 -.281E+02 0.249E+01 -.205E-01 0.197E+01 -.692E-04 -.467E-04 0.457E-04
-.310E+02 0.265E+02 0.367E+02 0.323E+02 -.280E+02 -.392E+02 -.131E+01 0.160E+01 0.248E+01 0.563E-04 0.669E-05 -.542E-04
-.444E+02 0.521E+01 -.294E+02 0.464E+02 -.494E+01 0.318E+02 -.198E+01 -.302E+00 -.242E+01 0.663E-04 0.600E-04 0.315E-04
0.483E+02 -.824E+01 -.143E+02 -.501E+02 0.856E+01 0.141E+02 0.276E+01 0.120E+00 -.268E+00 -.483E-04 0.441E-04 0.336E-04
-.512E+01 -.184E+02 -.475E+02 0.590E+01 0.192E+02 0.491E+02 -.989E+00 -.624E+00 -.258E+01 -.157E-04 0.971E-04 0.138E-05
0.779E+01 -.217E+02 0.340E+02 -.636E+01 0.234E+02 -.434E+02 -.948E+00 -.906E+00 0.605E+01 0.607E-05 0.228E-05 0.125E-03
-.108E+02 -.282E+02 0.386E+02 0.102E+02 0.289E+02 -.396E+02 -.665E+00 -.118E+01 0.221E+01 0.105E-04 -.429E-05 0.645E-05
-.380E+02 -.311E+02 -.195E+02 0.400E+02 0.323E+02 0.215E+02 -.203E+01 -.143E+01 -.192E+01 -.597E-04 0.161E-06 0.293E-04
0.165E+02 -.224E+02 -.135E+02 -.182E+02 0.211E+02 0.227E+02 0.112E+01 0.963E+00 -.616E+01 0.248E-04 -.217E-04 0.577E-04
-----------------------------------------------------------------------------------------------
0.165E+02 -.527E+01 -.121E+02 -.995E-13 0.142E-13 -.426E-13 -.165E+02 0.529E+01 0.121E+02 -.924E-03 0.148E-02 -.418E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69362 2.24154 4.87062 0.438144 -0.062130 -0.226641
5.60097 4.57933 3.88214 -0.886814 1.114268 0.661110
3.29974 3.61506 6.73677 0.171951 -1.159552 -0.707276
3.53005 6.08007 5.53272 1.422550 -1.092735 -1.150524
3.32917 2.24880 5.76224 -0.120651 0.898456 0.709409
6.03912 3.07283 4.40495 -0.332998 0.046358 0.128141
2.88611 5.18996 6.83019 -0.022603 0.479470 0.169368
4.99489 6.09140 4.38472 0.100126 -0.464252 0.885362
3.34431 1.10559 6.69573 -0.034291 -0.197025 -0.002186
2.15907 2.25737 4.84301 -0.024919 -0.038483 0.007698
6.64634 2.33947 3.26552 -0.006466 0.059412 0.003459
6.97983 3.21350 5.55510 -0.026514 -0.039386 -0.028272
1.33039 5.17673 6.93312 0.960697 0.439995 -0.432231
3.44049 5.58803 8.22274 -0.203535 0.175327 -0.987043
3.35714 8.20321 4.21209 0.488175 0.854939 -3.343217
5.25969 6.85766 3.00420 -1.301610 -0.559891 1.196486
5.96554 6.75876 5.30306 -0.044837 -0.174848 0.036346
3.24438 8.10586 4.87166 -0.576405 -0.279923 3.080012
-----------------------------------------------------------------------------------
total drift: -0.011254 0.019526 0.000241
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6846502561 eV
energy without entropy= -89.6964510218 energy(sigma->0) = -89.68858384
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.979 0.005 4.219
2 1.240 2.936 0.005 4.181
3 1.238 2.964 0.005 4.207
4 1.243 2.873 0.004 4.119
5 0.673 0.950 0.298 1.921
6 0.673 0.949 0.297 1.920
7 0.664 0.903 0.280 1.847
8 0.663 0.823 0.206 1.692
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.144
14 0.145 0.001 0.000 0.145
15 0.176 0.002 0.000 0.178
16 0.136 0.000 0.000 0.137
17 0.151 0.001 0.000 0.152
18 0.172 0.002 0.000 0.174
--------------------------------------------------
tot 9.16 15.39 1.10 25.65
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 161.284
User time (sec): 160.440
System time (sec): 0.844
Elapsed time (sec): 161.455
Maximum memory used (kb): 886756.
Average memory used (kb): N/A
Minor page faults: 159624
Major page faults: 0
Voluntary context switches: 2746