./iterations/neb0_image03_iter129_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:29:53
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 0.465 0.244 0.488- 5 1.64 6 1.64
2 0.526 0.485 0.384- 6 1.64 8 1.65
3 0.319 0.358 0.685- 7 1.64 5 1.64
4 0.323 0.608 0.593- 18 0.97 7 1.67
5 0.328 0.235 0.577- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.340 0.433- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.269 0.511 0.717- 14 1.49 13 1.49 3 1.64 4 1.67
8 0.542 0.649 0.377- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.332 0.108 0.654- 5 1.49
10 0.210 0.240 0.487- 5 1.49
11 0.648 0.270 0.318- 6 1.49
12 0.683 0.365 0.544- 6 1.49
13 0.120 0.516 0.723- 7 1.49
14 0.330 0.551 0.847- 7 1.49
15 0.410 0.713 0.348- 8 1.49
16 0.636 0.680 0.266- 8 1.50
17 0.597 0.703 0.505- 8 1.50
18 0.285 0.696 0.586- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465228160 0.243870330 0.487543110
0.526420840 0.484590110 0.383531540
0.318862760 0.358315180 0.684784070
0.323344090 0.607616900 0.592578010
0.328185100 0.235032660 0.576728430
0.586307410 0.340480760 0.433235800
0.268879130 0.511009250 0.717119130
0.541590920 0.648684930 0.377174170
0.331739790 0.108004430 0.653668270
0.209711820 0.239758820 0.486722450
0.648334160 0.269951960 0.317887630
0.682902730 0.364686790 0.544416150
0.119911440 0.515843680 0.723443190
0.329809190 0.551229120 0.846969930
0.410139720 0.712991740 0.347800070
0.636344530 0.680477990 0.265876830
0.597259660 0.703499170 0.505125380
0.285114690 0.696474210 0.586453750
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)
0.46522816 0.24387033 0.48754311
0.52642084 0.48459011 0.38353154
0.31886276 0.35831518 0.68478407
0.32334409 0.60761690 0.59257801
0.32818510 0.23503266 0.57672843
0.58630741 0.34048076 0.43323580
0.26887913 0.51100925 0.71711913
0.54159092 0.64868493 0.37717417
0.33173979 0.10800443 0.65366827
0.20971182 0.23975882 0.48672245
0.64833416 0.26995196 0.31788763
0.68290273 0.36468679 0.54441615
0.11991144 0.51584368 0.72344319
0.32980919 0.55122912 0.84696993
0.41013972 0.71299174 0.34780007
0.63634453 0.68047799 0.26587683
0.59725966 0.70349917 0.50512538
0.28511469 0.69647421 0.58645375
position of ions in cartesian coordinates (Angst):
4.65228160 2.43870330 4.87543110
5.26420840 4.84590110 3.83531540
3.18862760 3.58315180 6.84784070
3.23344090 6.07616900 5.92578010
3.28185100 2.35032660 5.76728430
5.86307410 3.40480760 4.33235800
2.68879130 5.11009250 7.17119130
5.41590920 6.48684930 3.77174170
3.31739790 1.08004430 6.53668270
2.09711820 2.39758820 4.86722450
6.48334160 2.69951960 3.17887630
6.82902730 3.64686790 5.44416150
1.19911440 5.15843680 7.23443190
3.29809190 5.51229120 8.46969930
4.10139720 7.12991740 3.47800070
6.36344530 6.80477990 2.65876830
5.97259660 7.03499170 5.05125380
2.85114690 6.96474210 5.86453750
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3660889E+03 (-0.1431734E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2737.73243314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89580203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511817
eigenvalues EBANDS = -271.99492193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.08886883 eV
energy without entropy = 366.08375066 energy(sigma->0) = 366.08716277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3639686E+03 (-0.3528031E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2737.73243314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89580203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -635.95988178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.12024029 eV
energy without entropy = 2.11879081 energy(sigma->0) = 2.11975713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9797086E+02 (-0.9765886E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2737.73243314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89580203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02663407
eigenvalues EBANDS = -733.95592227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85061562 eV
energy without entropy = -95.87724968 energy(sigma->0) = -95.85949364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4328743E+01 (-0.4319265E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2737.73243314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89580203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03083308
eigenvalues EBANDS = -738.28886453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17935886 eV
energy without entropy = -100.21019194 energy(sigma->0) = -100.18963656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8614661E-01 (-0.8611075E-01)
number of electron 49.9999884 magnetization
augmentation part 2.6711995 magnetization
Broyden mixing:
rms(total) = 0.22193E+01 rms(broyden)= 0.22182E+01
rms(prec ) = 0.27303E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2737.73243314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89580203
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03052330
eigenvalues EBANDS = -738.37470137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26550548 eV
energy without entropy = -100.29602878 energy(sigma->0) = -100.27567991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8577408E+01 (-0.3072095E+01)
number of electron 49.9999901 magnetization
augmentation part 2.1098302 magnetization
Broyden mixing:
rms(total) = 0.11608E+01 rms(broyden)= 0.11604E+01
rms(prec ) = 0.12975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1725
1.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2840.87177023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60138047
PAW double counting = 3100.74885611 -3039.15697202
entropy T*S EENTRO = 0.02613664
eigenvalues EBANDS = -631.86136536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68809749 eV
energy without entropy = -91.71423413 energy(sigma->0) = -91.69680970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8394438E+00 (-0.1817235E+00)
number of electron 49.9999903 magnetization
augmentation part 2.0240421 magnetization
Broyden mixing:
rms(total) = 0.48219E+00 rms(broyden)= 0.48212E+00
rms(prec ) = 0.59212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2671
1.1384 1.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2867.64619133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69977554
PAW double counting = 4711.54741238 -4650.06759462
entropy T*S EENTRO = 0.02625499
eigenvalues EBANDS = -606.23394751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84865365 eV
energy without entropy = -90.87490863 energy(sigma->0) = -90.85740531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4012300E+00 (-0.5644327E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0471975 magnetization
Broyden mixing:
rms(total) = 0.16889E+00 rms(broyden)= 0.16887E+00
rms(prec ) = 0.23580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
2.1723 1.0916 1.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2883.21301733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95204366
PAW double counting = 5423.55416810 -5362.07998277
entropy T*S EENTRO = 0.02615562
eigenvalues EBANDS = -591.51242787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44742369 eV
energy without entropy = -90.47357931 energy(sigma->0) = -90.45614223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9530446E-01 (-0.1288685E-01)
number of electron 49.9999902 magnetization
augmentation part 2.0512167 magnetization
Broyden mixing:
rms(total) = 0.47274E-01 rms(broyden)= 0.47244E-01
rms(prec ) = 0.96001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.2879 1.1484 1.1484 0.9614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2898.84705555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93526014
PAW double counting = 5724.95672527 -5663.53715677
entropy T*S EENTRO = 0.02505677
eigenvalues EBANDS = -576.71058599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35211923 eV
energy without entropy = -90.37717600 energy(sigma->0) = -90.36047148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9158183E-02 (-0.3864675E-02)
number of electron 49.9999902 magnetization
augmentation part 2.0432114 magnetization
Broyden mixing:
rms(total) = 0.34480E-01 rms(broyden)= 0.34464E-01
rms(prec ) = 0.67721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
2.2109 1.6411 0.8826 1.0599 1.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2905.39111432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22426644
PAW double counting = 5758.52441292 -5697.11862766
entropy T*S EENTRO = 0.02557049
eigenvalues EBANDS = -570.43310583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34296105 eV
energy without entropy = -90.36853154 energy(sigma->0) = -90.35148454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2123063E-02 (-0.7798179E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0435818 magnetization
Broyden mixing:
rms(total) = 0.17116E-01 rms(broyden)= 0.17097E-01
rms(prec ) = 0.44173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.4632 2.4632 1.0763 1.0763 0.8676 0.8676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2908.52947476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27663358
PAW double counting = 5726.06218845 -5664.63057262
entropy T*S EENTRO = 0.02632923
eigenvalues EBANDS = -567.37582489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34508411 eV
energy without entropy = -90.37141334 energy(sigma->0) = -90.35386052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2031779E-02 (-0.3910303E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0437202 magnetization
Broyden mixing:
rms(total) = 0.11852E-01 rms(broyden)= 0.11849E-01
rms(prec ) = 0.26503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
2.8067 2.6225 1.1615 1.1615 1.0400 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2912.29974783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37978835
PAW double counting = 5714.07767530 -5652.63045529
entropy T*S EENTRO = 0.02620366
eigenvalues EBANDS = -563.72621698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34711589 eV
energy without entropy = -90.37331955 energy(sigma->0) = -90.35585044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4518131E-02 (-0.3274255E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0443944 magnetization
Broyden mixing:
rms(total) = 0.85413E-02 rms(broyden)= 0.85336E-02
rms(prec ) = 0.15913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6844
3.5854 2.5660 2.3712 1.1200 1.1200 0.9277 0.8924 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2914.19138232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39362225
PAW double counting = 5698.81123219 -5637.35270984
entropy T*S EENTRO = 0.02609426
eigenvalues EBANDS = -561.86412747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35163402 eV
energy without entropy = -90.37772828 energy(sigma->0) = -90.36033210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4888431E-02 (-0.1160313E-03)
number of electron 49.9999902 magnetization
augmentation part 2.0426647 magnetization
Broyden mixing:
rms(total) = 0.51782E-02 rms(broyden)= 0.51764E-02
rms(prec ) = 0.84129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
4.4248 2.5780 2.2850 1.0934 1.0934 1.1337 0.9406 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.64085130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42592004
PAW double counting = 5704.68288606 -5643.22632963
entropy T*S EENTRO = 0.02609852
eigenvalues EBANDS = -560.44988305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35652245 eV
energy without entropy = -90.38262097 energy(sigma->0) = -90.36522196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1567541E-02 (-0.2875891E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0432195 magnetization
Broyden mixing:
rms(total) = 0.22850E-02 rms(broyden)= 0.22830E-02
rms(prec ) = 0.49342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7731
5.3033 2.6322 2.3694 1.2299 1.2299 0.9378 1.0905 1.0905 0.9237 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.73592659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41607888
PAW double counting = 5698.86042739 -5637.40187402
entropy T*S EENTRO = 0.02613375
eigenvalues EBANDS = -560.34856630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35808999 eV
energy without entropy = -90.38422374 energy(sigma->0) = -90.36680124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1726098E-02 (-0.1476615E-04)
number of electron 49.9999902 magnetization
augmentation part 2.0434216 magnetization
Broyden mixing:
rms(total) = 0.14074E-02 rms(broyden)= 0.14069E-02
rms(prec ) = 0.29413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8433
5.8731 2.7869 2.4157 1.8966 0.9310 0.9310 1.1926 1.1926 0.9188 1.0687
1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.79481928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40986940
PAW double counting = 5698.66968579 -5637.21134911
entropy T*S EENTRO = 0.02613266
eigenvalues EBANDS = -560.28497246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35981609 eV
energy without entropy = -90.38594875 energy(sigma->0) = -90.36852698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1110585E-02 (-0.9678209E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0434176 magnetization
Broyden mixing:
rms(total) = 0.83290E-03 rms(broyden)= 0.83275E-03
rms(prec ) = 0.14492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
6.9420 3.5353 2.4432 2.4432 0.9251 0.9251 1.2471 1.2471 1.1257 1.1257
0.9143 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.82516448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40620434
PAW double counting = 5699.38085317 -5637.92267823
entropy T*S EENTRO = 0.02614995
eigenvalues EBANDS = -560.25192833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36092667 eV
energy without entropy = -90.38707662 energy(sigma->0) = -90.36964332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3625335E-03 (-0.4551164E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0434181 magnetization
Broyden mixing:
rms(total) = 0.60299E-03 rms(broyden)= 0.60259E-03
rms(prec ) = 0.86671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
7.0728 3.6310 2.3947 2.3947 1.4028 1.2100 1.2100 0.9254 0.9254 1.0818
1.0818 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.80769155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40430773
PAW double counting = 5699.85917524 -5638.40077275
entropy T*S EENTRO = 0.02613923
eigenvalues EBANDS = -560.26808402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36128921 eV
energy without entropy = -90.38742844 energy(sigma->0) = -90.37000228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8645895E-04 (-0.8410558E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0434137 magnetization
Broyden mixing:
rms(total) = 0.36243E-03 rms(broyden)= 0.36215E-03
rms(prec ) = 0.55771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.4863 4.1643 2.5576 2.3542 1.5482 1.5482 0.9272 0.9272 1.1615 1.1615
1.0998 1.0998 0.9129 0.9922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.79702561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40465243
PAW double counting = 5700.28596864 -5638.82761271
entropy T*S EENTRO = 0.02613257
eigenvalues EBANDS = -560.27912789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36137567 eV
energy without entropy = -90.38750824 energy(sigma->0) = -90.37008652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7487869E-04 (-0.1267867E-05)
number of electron 49.9999902 magnetization
augmentation part 2.0433872 magnetization
Broyden mixing:
rms(total) = 0.48329E-03 rms(broyden)= 0.48314E-03
rms(prec ) = 0.62701E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
7.7173 4.5062 2.6859 2.3095 2.3095 1.2100 1.2100 1.0901 1.0901 1.0039
0.9110 0.9251 0.9251 1.0563 1.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.79843610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40510083
PAW double counting = 5700.26431595 -5638.80592452
entropy T*S EENTRO = 0.02613541
eigenvalues EBANDS = -560.27827902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36145055 eV
energy without entropy = -90.38758595 energy(sigma->0) = -90.37016235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2246585E-04 (-0.3842942E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0433728 magnetization
Broyden mixing:
rms(total) = 0.24287E-03 rms(broyden)= 0.24277E-03
rms(prec ) = 0.32034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9974
7.7660 4.6614 2.7108 2.6023 2.2449 1.3188 1.3188 0.9274 0.9274 1.1821
1.1821 1.1301 1.1301 0.9771 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.79806608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40522622
PAW double counting = 5700.21235762 -5638.75394271
entropy T*S EENTRO = 0.02613793
eigenvalues EBANDS = -560.27882289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36147301 eV
energy without entropy = -90.38761094 energy(sigma->0) = -90.37018565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.9499711E-05 (-0.6912796E-06)
number of electron 49.9999902 magnetization
augmentation part 2.0433728 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.19048571
-Hartree energ DENC = -2915.80001568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40524200
PAW double counting = 5700.13307682 -5638.67473278
entropy T*S EENTRO = 0.02613851
eigenvalues EBANDS = -560.27682827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36148251 eV
energy without entropy = -90.38762102 energy(sigma->0) = -90.37019535
--------------------------------------------------------------------------------------------------------
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 -79.6766 2 -79.5205 3 -79.6797 4 -79.6473 5 -93.1199
6 -93.0483 7 -93.0168 8 -92.5870 9 -39.6979 10 -39.6679
11 -39.6108 12 -39.5920 13 -39.5333 14 -39.5158 15 -39.5593
16 -39.4066 17 -39.4916 18 -44.0464
E-fermi : -5.7149 XC(G=0): -2.6489 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2475 2.00000
2 -23.9677 2.00000
3 -23.6090 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
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-16.759 20.564 0.053 0.022 -0.011 -0.067 -0.028 0.014
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0.009 -0.011 -0.044 0.065 -10.333 0.059 -0.086 12.772
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -91.77288 1090.06862 -55.10735 -38.07292 -111.29725 -661.13798
Hartree 689.97654 1474.57293 751.24857 -20.72127 -65.29150 -474.77937
E(xc) -204.34355 -203.30411 -204.41158 -0.08762 -0.13656 -0.40282
Local -1188.72013 -3103.90539 -1291.92689 50.89999 170.88864 1122.40908
n-local 16.03646 16.56192 16.19220 -0.50293 0.03954 0.35454
augment 7.96955 5.71146 8.14058 0.56526 0.27574 0.48373
Kinetic 760.34311 709.50669 765.17331 7.91536 5.42432 12.80381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9778405 -3.2548240 -3.1581069 -0.0041259 -0.0970721 -0.2690057
in kB -4.7710286 -5.2148052 -5.0598472 -0.0066105 -0.1555268 -0.4309949
external PRESSURE = -5.0152270 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.182E+03 0.578E+02 0.492E+02 -.199E+03 -.649E+02 -.353E+01 0.170E+02 0.706E+01 0.428E-03 0.622E-03 0.325E-03
-.301E+02 -.396E+02 0.133E+03 0.153E+02 0.360E+02 -.141E+03 0.149E+02 0.354E+01 0.857E+01 0.149E-03 0.139E-03 0.799E-05
0.433E+02 0.741E+02 -.165E+03 -.351E+02 -.804E+02 0.180E+03 -.821E+01 0.632E+01 -.150E+02 0.376E-03 -.646E-03 0.866E-03
0.264E+02 -.134E+03 0.228E+02 -.892E+00 0.116E+03 -.435E+02 -.255E+02 0.184E+02 0.209E+02 0.800E-03 0.223E-03 -.644E-03
0.107E+03 0.143E+03 -.255E+01 -.110E+03 -.145E+03 0.219E+01 0.259E+01 0.229E+01 0.423E+00 -.170E-02 0.755E-03 0.211E-02
-.165E+03 0.621E+02 0.371E+02 0.169E+03 -.624E+02 -.371E+02 -.361E+01 0.438E+00 -.171E-01 0.156E-02 0.155E-02 -.741E-03
0.981E+02 -.618E+02 -.143E+03 -.100E+03 0.635E+02 0.145E+03 0.218E+01 -.162E+01 -.251E+01 0.664E-03 -.103E-02 -.500E-03
-.471E+02 -.145E+03 0.535E+02 0.484E+02 0.149E+03 -.541E+02 -.119E+01 -.363E+01 0.649E+00 -.335E-04 -.262E-03 0.122E-03
0.788E+01 0.442E+02 -.242E+02 -.777E+01 -.470E+02 0.259E+02 -.814E-01 0.272E+01 -.166E+01 -.817E-04 -.854E-04 0.107E-03
0.451E+02 0.154E+02 0.270E+02 -.477E+02 -.153E+02 -.289E+02 0.251E+01 -.103E+00 0.191E+01 -.164E-03 -.164E-04 0.334E-04
-.312E+02 0.255E+02 0.372E+02 0.325E+02 -.270E+02 -.397E+02 -.131E+01 0.151E+01 0.248E+01 0.130E-03 -.111E-04 -.408E-04
-.454E+02 0.140E+01 -.279E+02 0.474E+02 -.934E+00 0.302E+02 -.201E+01 -.513E+00 -.234E+01 0.973E-04 0.346E-04 -.294E-04
0.496E+02 -.726E+01 -.152E+02 -.527E+02 0.735E+01 0.153E+02 0.313E+01 -.838E-01 -.133E+00 -.880E-04 -.491E-04 -.228E-05
-.757E+01 -.171E+02 -.471E+02 0.887E+01 0.179E+02 0.498E+02 -.131E+01 -.848E+00 -.276E+01 0.699E-04 -.139E-04 0.563E-04
0.248E+02 -.306E+02 0.232E+02 -.275E+02 0.318E+02 -.238E+02 0.273E+01 -.133E+01 0.612E+00 0.680E-04 0.347E-04 0.577E-04
-.279E+02 -.203E+02 0.323E+02 0.298E+02 0.210E+02 -.346E+02 -.194E+01 -.643E+00 0.228E+01 -.129E-04 0.519E-04 0.233E-04
-.270E+02 -.292E+02 -.232E+02 0.281E+02 0.303E+02 0.258E+02 -.111E+01 -.112E+01 -.262E+01 -.640E-04 0.195E-04 -.511E-04
0.435E+02 -.977E+02 0.560E+01 -.467E+02 0.105E+03 -.639E+01 0.313E+01 -.767E+01 0.740E+00 0.192E-03 -.243E-03 -.581E-05
-----------------------------------------------------------------------------------------------
0.188E+02 -.347E+02 -.186E+02 0.213E-13 -.426E-13 -.835E-13 -.187E+02 0.347E+02 0.185E+02 0.239E-02 0.107E-02 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65228 2.43870 4.87543 -0.020166 -0.028338 -0.008883
5.26421 4.84590 3.83532 0.011997 -0.071763 -0.051406
3.18863 3.58315 6.84784 0.047563 0.032011 0.009305
3.23344 6.07617 5.92578 -0.067900 -0.154100 0.235399
3.28185 2.35033 5.76728 -0.051483 0.050278 0.066300
5.86307 3.40481 4.33236 -0.029393 0.127091 -0.014432
2.68879 5.11009 7.17119 0.009763 0.077716 -0.078518
5.41591 6.48685 3.77174 0.080996 0.062895 0.034129
3.31740 1.08004 6.53668 0.024550 -0.026093 0.007770
2.09712 2.39759 4.86722 -0.003245 -0.004161 -0.060244
6.48334 2.69952 3.17888 0.017306 0.020771 0.030923
6.82903 3.64687 5.44416 0.023146 -0.044315 -0.022974
1.19911 5.15844 7.23443 -0.005026 0.011039 0.014439
3.29809 5.51229 8.46970 -0.014854 -0.029337 -0.026781
4.10140 7.12992 3.47800 0.044243 -0.080306 -0.015137
6.36345 6.80478 2.65877 -0.007707 0.045301 0.017320
5.97260 7.03499 5.05125 -0.029540 -0.055008 -0.092295
2.85115 6.96474 5.86454 -0.030250 0.066320 -0.044914
-----------------------------------------------------------------------------------
total drift: 0.030692 -0.003193 -0.024930
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3614825117 eV
energy without entropy= -90.3876210170 energy(sigma->0) = -90.37019535
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.218
2 1.233 2.976 0.005 4.213
3 1.234 2.978 0.005 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.959 0.310 1.939
6 0.670 0.957 0.309 1.937
7 0.673 0.957 0.296 1.927
8 0.685 0.970 0.203 1.858
9 0.153 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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
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): 158.900
User time (sec): 158.128
System time (sec): 0.772
Elapsed time (sec): 159.053
Maximum memory used (kb): 882144.
Average memory used (kb): N/A
Minor page faults: 136697
Major page faults: 0
Voluntary context switches: 2245