./iterations/neb0_image09_iter73_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 23:52:59
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 0.472 0.213 0.495- 5 1.64 6 1.64
2 0.560 0.452 0.402- 6 1.64 8 1.64
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.585 0.538- 7 1.64 8 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.340 0.102 0.681- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.323 0.878 0.414- 18 0.74
16 0.476 0.679 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.74
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)
0.472247260 0.213152710 0.494904460
0.559708030 0.451536300 0.401971340
0.328705770 0.355086050 0.675001020
0.368162620 0.584954270 0.538416350
0.336196890 0.216292050 0.586424670
0.603150170 0.299236040 0.444949670
0.296774810 0.516096560 0.669223270
0.506917560 0.599276880 0.450867550
0.339941390 0.102363820 0.681297490
0.218485840 0.209137440 0.495836690
0.658946970 0.232303540 0.324857690
0.701736560 0.306101920 0.556569580
0.150338880 0.538117490 0.655643450
0.351295540 0.576408840 0.793925740
0.323460770 0.878072740 0.413839090
0.475789060 0.678511570 0.329669720
0.611051320 0.663650220 0.535950810
0.307176740 0.852219500 0.481709380
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)
0.47224726 0.21315271 0.49490446
0.55970803 0.45153630 0.40197134
0.32870577 0.35508605 0.67500102
0.36816262 0.58495427 0.53841635
0.33619689 0.21629205 0.58642467
0.60315017 0.29923604 0.44494967
0.29677481 0.51609656 0.66922327
0.50691756 0.59927688 0.45086755
0.33994139 0.10236382 0.68129749
0.21848584 0.20913744 0.49583669
0.65894697 0.23230354 0.32485769
0.70173656 0.30610192 0.55656958
0.15033888 0.53811749 0.65564345
0.35129554 0.57640884 0.79392574
0.32346077 0.87807274 0.41383909
0.47578906 0.67851157 0.32966972
0.61105132 0.66365022 0.53595081
0.30717674 0.85221950 0.48170938
position of ions in cartesian coordinates (Angst):
4.72247260 2.13152710 4.94904460
5.59708030 4.51536300 4.01971340
3.28705770 3.55086050 6.75001020
3.68162620 5.84954270 5.38416350
3.36196890 2.16292050 5.86424670
6.03150170 2.99236040 4.44949670
2.96774810 5.16096560 6.69223270
5.06917560 5.99276880 4.50867550
3.39941390 1.02363820 6.81297490
2.18485840 2.09137440 4.95836690
6.58946970 2.32303540 3.24857690
7.01736560 3.06101920 5.56569580
1.50338880 5.38117490 6.55643450
3.51295540 5.76408840 7.93925740
3.23460770 8.78072740 4.13839090
4.75789060 6.78511570 3.29669720
6.11051320 6.63650220 5.35950810
3.07176740 8.52219500 4.81709380
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3749724E+03 (-0.1428329E+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 = 1081.65143520
-Hartree energ DENC = -2872.56535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10934929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01751215
eigenvalues EBANDS = -266.96538725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.97237472 eV
energy without entropy = 374.95486257 energy(sigma->0) = 374.96653734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3724006E+03 (-0.3600290E+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 = 1081.65143520
-Hartree energ DENC = -2872.56535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10934929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00540162
eigenvalues EBANDS = -639.35390227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.57174917 eV
energy without entropy = 2.56634755 energy(sigma->0) = 2.56994863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9945790E+02 (-0.9912059E+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 = 1081.65143520
-Hartree energ DENC = -2872.56535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10934929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454810
eigenvalues EBANDS = -738.82095197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.88615405 eV
energy without entropy = -96.90070215 energy(sigma->0) = -96.89100342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4379938E+01 (-0.4370943E+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 = 1081.65143520
-Hartree energ DENC = -2872.56535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10934929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01869322
eigenvalues EBANDS = -743.20503556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26609252 eV
energy without entropy = -101.28478574 energy(sigma->0) = -101.27232359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8560226E-01 (-0.8556601E-01)
number of electron 49.9999976 magnetization
augmentation part 2.7003489 magnetization
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27767E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -2872.56535266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10934929
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834769
eigenvalues EBANDS = -743.29029229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35169478 eV
energy without entropy = -101.37004247 energy(sigma->0) = -101.35781068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8677101E+01 (-0.3089394E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1321562 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1913
1.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -2974.67164347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94640043
PAW double counting = 3159.99235213 -3098.38587245
entropy T*S EENTRO = 0.01728065
eigenvalues EBANDS = -637.85969733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67459364 eV
energy without entropy = -92.69187429 energy(sigma->0) = -92.68035386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8734775E+00 (-0.1728897E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0457715 magnetization
Broyden mixing:
rms(total) = 0.47991E+00 rms(broyden)= 0.47985E+00
rms(prec ) = 0.58409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1133 1.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3001.28503481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13626715
PAW double counting = 4883.58788508 -4822.10892291
entropy T*S EENTRO = 0.01544384
eigenvalues EBANDS = -612.43334085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80111611 eV
energy without entropy = -91.81655995 energy(sigma->0) = -91.80626406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3785504E+00 (-0.5439689E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0647812 magnetization
Broyden mixing:
rms(total) = 0.16296E+00 rms(broyden)= 0.16294E+00
rms(prec ) = 0.22247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1962 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3016.99942646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44034260
PAW double counting = 5655.20287329 -5593.73609126
entropy T*S EENTRO = 0.01426402
eigenvalues EBANDS = -597.63111427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42256569 eV
energy without entropy = -91.43682971 energy(sigma->0) = -91.42732037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8277749E-01 (-0.1317970E-01)
number of electron 49.9999979 magnetization
augmentation part 2.0669975 magnetization
Broyden mixing:
rms(total) = 0.42484E-01 rms(broyden)= 0.42462E-01
rms(prec ) = 0.86123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5906
2.4499 1.0971 1.0971 1.7182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3032.83313916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44477680
PAW double counting = 5959.11775806 -5897.70376942
entropy T*S EENTRO = 0.01424796
eigenvalues EBANDS = -582.66624883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33978820 eV
energy without entropy = -91.35403615 energy(sigma->0) = -91.34453752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8895656E-02 (-0.4686123E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0561991 magnetization
Broyden mixing:
rms(total) = 0.30594E-01 rms(broyden)= 0.30582E-01
rms(prec ) = 0.53555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
2.4840 2.4840 0.9535 1.1644 1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3042.99042694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83942596
PAW double counting = 5971.02487045 -5909.62583690
entropy T*S EENTRO = 0.01460693
eigenvalues EBANDS = -572.88011843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33089254 eV
energy without entropy = -91.34549947 energy(sigma->0) = -91.33576152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4549145E-02 (-0.1373292E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0638599 magnetization
Broyden mixing:
rms(total) = 0.14696E-01 rms(broyden)= 0.14687E-01
rms(prec ) = 0.30259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
2.8038 1.9395 1.9395 0.9500 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3044.04297683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73575517
PAW double counting = 5888.51806071 -5827.07020891
entropy T*S EENTRO = 0.01452651
eigenvalues EBANDS = -571.77718473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33544169 eV
energy without entropy = -91.34996820 energy(sigma->0) = -91.34028386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2887032E-02 (-0.3015733E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0643481 magnetization
Broyden mixing:
rms(total) = 0.11995E-01 rms(broyden)= 0.11994E-01
rms(prec ) = 0.20132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
3.6498 2.5547 2.0162 0.9846 1.0068 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3047.08638402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83516154
PAW double counting = 5905.47980661 -5844.02935470
entropy T*S EENTRO = 0.01448721
eigenvalues EBANDS = -568.83863175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33832872 eV
energy without entropy = -91.35281593 energy(sigma->0) = -91.34315779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3874401E-02 (-0.1950991E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0611315 magnetization
Broyden mixing:
rms(total) = 0.44313E-02 rms(broyden)= 0.44264E-02
rms(prec ) = 0.88121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8730
4.4937 2.5530 2.1944 1.4602 0.9743 1.0043 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3048.84255501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85886848
PAW double counting = 5910.01073424 -5848.56303823
entropy T*S EENTRO = 0.01454263
eigenvalues EBANDS = -567.10734163
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34220312 eV
energy without entropy = -91.35674576 energy(sigma->0) = -91.34705067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3334099E-02 (-0.5231029E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0611623 magnetization
Broyden mixing:
rms(total) = 0.32029E-02 rms(broyden)= 0.32015E-02
rms(prec ) = 0.53062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
5.6210 2.6819 2.3943 1.6045 0.9235 1.0877 1.0877 1.0895 1.0895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.38012270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86197680
PAW double counting = 5914.85372010 -5853.40596110
entropy T*S EENTRO = 0.01456786
eigenvalues EBANDS = -566.57630458
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34553722 eV
energy without entropy = -91.36010508 energy(sigma->0) = -91.35039317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1687665E-02 (-0.1557915E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0606855 magnetization
Broyden mixing:
rms(total) = 0.33520E-02 rms(broyden)= 0.33516E-02
rms(prec ) = 0.46141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
6.1718 2.7392 2.2371 2.0796 0.9616 0.9616 1.2116 1.2116 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.60967146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86672546
PAW double counting = 5915.74493597 -5854.29920190
entropy T*S EENTRO = 0.01455247
eigenvalues EBANDS = -566.35115181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34722488 eV
energy without entropy = -91.36177736 energy(sigma->0) = -91.35207571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1216509E-02 (-0.3302058E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0619490 magnetization
Broyden mixing:
rms(total) = 0.20173E-02 rms(broyden)= 0.20150E-02
rms(prec ) = 0.27299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0075
6.8632 3.2033 2.5087 2.0088 1.1491 0.9579 0.9579 1.1501 1.1501 1.0667
1.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.39792812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84988429
PAW double counting = 5907.11107430 -5845.66200739
entropy T*S EENTRO = 0.01452081
eigenvalues EBANDS = -566.55057169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34844139 eV
energy without entropy = -91.36296221 energy(sigma->0) = -91.35328166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2334076E-03 (-0.3953685E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0618469 magnetization
Broyden mixing:
rms(total) = 0.13110E-02 rms(broyden)= 0.13108E-02
rms(prec ) = 0.17136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
7.0522 3.3344 2.5323 2.1227 1.1747 1.1747 1.4129 1.1415 1.1415 0.9429
0.9429 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.43196898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85181430
PAW double counting = 5909.21972878 -5847.77149357
entropy T*S EENTRO = 0.01453898
eigenvalues EBANDS = -566.51788070
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34867480 eV
energy without entropy = -91.36321378 energy(sigma->0) = -91.35352113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2304010E-03 (-0.4664456E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0617396 magnetization
Broyden mixing:
rms(total) = 0.10811E-02 rms(broyden)= 0.10805E-02
rms(prec ) = 0.13694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.3428 4.0602 2.5671 2.4140 1.8176 1.1272 1.1272 1.0537 1.0537 0.9035
0.9035 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.40747928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85095070
PAW double counting = 5909.44681274 -5847.99854658
entropy T*S EENTRO = 0.01454876
eigenvalues EBANDS = -566.54177794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34890520 eV
energy without entropy = -91.36345397 energy(sigma->0) = -91.35375479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9355283E-04 (-0.8400767E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0616395 magnetization
Broyden mixing:
rms(total) = 0.55751E-03 rms(broyden)= 0.55742E-03
rms(prec ) = 0.71226E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0225
7.6305 4.3067 2.6897 2.4110 1.9321 1.0711 1.0711 1.1519 1.1519 1.0622
1.0622 0.9385 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.40430496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85118594
PAW double counting = 5909.86738424 -5848.41934286
entropy T*S EENTRO = 0.01454267
eigenvalues EBANDS = -566.54505018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34899875 eV
energy without entropy = -91.36354142 energy(sigma->0) = -91.35384631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4075372E-04 (-0.1922862E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0614618 magnetization
Broyden mixing:
rms(total) = 0.47079E-03 rms(broyden)= 0.47003E-03
rms(prec ) = 0.61571E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
7.7135 4.5316 2.6469 2.6469 1.7976 1.7976 0.9924 0.9924 1.1591 1.1591
1.0947 1.0947 0.9260 0.9260 0.8123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.41919026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85224843
PAW double counting = 5910.34268981 -5848.89489196
entropy T*S EENTRO = 0.01453541
eigenvalues EBANDS = -566.53101733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34903951 eV
energy without entropy = -91.36357492 energy(sigma->0) = -91.35388465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2045735E-04 (-0.3876705E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0615040 magnetization
Broyden mixing:
rms(total) = 0.16703E-03 rms(broyden)= 0.16697E-03
rms(prec ) = 0.20837E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.9468 4.9251 2.9408 2.6368 2.1302 1.8644 1.0076 1.0076 1.1792 1.1792
1.1162 1.1162 0.9278 0.9278 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.40808564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85154537
PAW double counting = 5910.50855388 -5849.06065031
entropy T*S EENTRO = 0.01454139
eigenvalues EBANDS = -566.54155106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34905997 eV
energy without entropy = -91.36360136 energy(sigma->0) = -91.35390710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4529760E-05 (-0.2665570E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0615040 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.65143520
-Hartree energ DENC = -3049.41257228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85186568
PAW double counting = 5910.61474960 -5849.16690800
entropy T*S EENTRO = 0.01454258
eigenvalues EBANDS = -566.53732847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34906450 eV
energy without entropy = -91.36360707 energy(sigma->0) = -91.35391202
--------------------------------------------------------------------------------------------------------
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 -79.6821 2 -79.7200 3 -79.7226 4 -79.7127 5 -93.1306
6 -93.1352 7 -93.1387 8 -93.1489 9 -39.6926 10 -39.6589
11 -39.6999 12 -39.6435 13 -39.6839 14 -39.6773 15 -40.4285
16 -39.7112 17 -39.6780 18 -40.4379
E-fermi : -5.7267 XC(G=0): -2.5939 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3235 2.00000
2 -23.7978 2.00000
3 -23.7888 2.00000
4 -23.2409 2.00000
5 -14.2784 2.00000
6 -13.0482 2.00000
7 -13.0343 2.00000
8 -11.0436 2.00000
9 -10.3012 2.00000
10 -9.6814 2.00000
11 -9.4231 2.00000
12 -9.2078 2.00000
13 -9.1500 2.00000
14 -8.9886 2.00000
15 -8.7913 2.00000
16 -8.4881 2.00000
17 -8.1272 2.00000
18 -7.6923 2.00000
19 -7.6001 2.00000
20 -7.1497 2.00000
21 -6.9654 2.00000
22 -6.8306 2.00000
23 -6.2402 2.00170
24 -6.1729 2.00707
25 -5.8891 1.98617
26 0.1899 0.00000
27 0.4093 0.00000
28 0.4998 0.00000
29 0.6064 0.00000
30 0.7637 0.00000
31 1.3074 0.00000
32 1.4153 0.00000
33 1.4961 0.00000
34 1.5380 0.00000
35 1.7689 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7982 2.00000
3 -23.7892 2.00000
4 -23.2414 2.00000
5 -14.2786 2.00000
6 -13.0485 2.00000
7 -13.0347 2.00000
8 -11.0441 2.00000
9 -10.2996 2.00000
10 -9.6834 2.00000
11 -9.4228 2.00000
12 -9.2089 2.00000
13 -9.1509 2.00000
14 -8.9891 2.00000
15 -8.7913 2.00000
16 -8.4887 2.00000
17 -8.1277 2.00000
18 -7.6930 2.00000
19 -7.6012 2.00000
20 -7.1510 2.00000
21 -6.9664 2.00000
22 -6.8317 2.00000
23 -6.2371 2.00183
24 -6.1726 2.00711
25 -5.8966 2.00332
26 0.3233 0.00000
27 0.3460 0.00000
28 0.6043 0.00000
29 0.6740 0.00000
30 0.7299 0.00000
31 0.9402 0.00000
32 1.4433 0.00000
33 1.4606 0.00000
34 1.6751 0.00000
35 1.7332 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7982 2.00000
3 -23.7894 2.00000
4 -23.2414 2.00000
5 -14.2780 2.00000
6 -13.0501 2.00000
7 -13.0349 2.00000
8 -11.0425 2.00000
9 -10.2775 2.00000
10 -9.6562 2.00000
11 -9.5100 2.00000
12 -9.2833 2.00000
13 -9.1460 2.00000
14 -8.9193 2.00000
15 -8.7199 2.00000
16 -8.4886 2.00000
17 -8.1566 2.00000
18 -7.6905 2.00000
19 -7.6006 2.00000
20 -7.1515 2.00000
21 -6.9655 2.00000
22 -6.8443 2.00000
23 -6.2400 2.00171
24 -6.1762 2.00664
25 -5.8855 1.97690
26 0.2712 0.00000
27 0.4797 0.00000
28 0.5254 0.00000
29 0.6616 0.00000
30 0.9403 0.00000
31 1.1102 0.00000
32 1.2784 0.00000
33 1.3537 0.00000
34 1.5771 0.00000
35 1.6905 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7983 2.00000
3 -23.7893 2.00000
4 -23.2414 2.00000
5 -14.2786 2.00000
6 -13.0485 2.00000
7 -13.0346 2.00000
8 -11.0441 2.00000
9 -10.3012 2.00000
10 -9.6818 2.00000
11 -9.4234 2.00000
12 -9.2083 2.00000
13 -9.1508 2.00000
14 -8.9894 2.00000
15 -8.7916 2.00000
16 -8.4878 2.00000
17 -8.1283 2.00000
18 -7.6929 2.00000
19 -7.6010 2.00000
20 -7.1510 2.00000
21 -6.9649 2.00000
22 -6.8315 2.00000
23 -6.2407 2.00169
24 -6.1746 2.00685
25 -5.8910 1.99073
26 0.3186 0.00000
27 0.4327 0.00000
28 0.4926 0.00000
29 0.6599 0.00000
30 0.7544 0.00000
31 0.8658 0.00000
32 1.3032 0.00000
33 1.6462 0.00000
34 1.6641 0.00000
35 1.7529 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.7982 2.00000
3 -23.7893 2.00000
4 -23.2414 2.00000
5 -14.2779 2.00000
6 -13.0502 2.00000
7 -13.0350 2.00000
8 -11.0425 2.00000
9 -10.2757 2.00000
10 -9.6578 2.00000
11 -9.5094 2.00000
12 -9.2834 2.00000
13 -9.1466 2.00000
14 -8.9194 2.00000
15 -8.7195 2.00000
16 -8.4887 2.00000
17 -8.1566 2.00000
18 -7.6906 2.00000
19 -7.6006 2.00000
20 -7.1516 2.00000
21 -6.9656 2.00000
22 -6.8444 2.00000
23 -6.2368 2.00184
24 -6.1748 2.00682
25 -5.8923 1.99370
26 0.3464 0.00000
27 0.5363 0.00000
28 0.6050 0.00000
29 0.6653 0.00000
30 0.9205 0.00000
31 1.0547 0.00000
32 1.2257 0.00000
33 1.3740 0.00000
34 1.4786 0.00000
35 1.5224 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.7982 2.00000
3 -23.7893 2.00000
4 -23.2414 2.00000
5 -14.2779 2.00000
6 -13.0502 2.00000
7 -13.0349 2.00000
8 -11.0426 2.00000
9 -10.2773 2.00000
10 -9.6562 2.00000
11 -9.5099 2.00000
12 -9.2832 2.00000
13 -9.1466 2.00000
14 -8.9196 2.00000
15 -8.7198 2.00000
16 -8.4877 2.00000
17 -8.1572 2.00000
18 -7.6906 2.00000
19 -7.6006 2.00000
20 -7.1516 2.00000
21 -6.9643 2.00000
22 -6.8440 2.00000
23 -6.2398 2.00172
24 -6.1770 2.00654
25 -5.8865 1.97965
26 0.3838 0.00000
27 0.4345 0.00000
28 0.5774 0.00000
29 0.6992 0.00000
30 0.9161 0.00000
31 1.0301 0.00000
32 1.2229 0.00000
33 1.3435 0.00000
34 1.5069 0.00000
35 1.6992 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.7983 2.00000
3 -23.7891 2.00000
4 -23.2415 2.00000
5 -14.2786 2.00000
6 -13.0486 2.00000
7 -13.0347 2.00000
8 -11.0441 2.00000
9 -10.2993 2.00000
10 -9.6832 2.00000
11 -9.4228 2.00000
12 -9.2089 2.00000
13 -9.1513 2.00000
14 -8.9894 2.00000
15 -8.7912 2.00000
16 -8.4877 2.00000
17 -8.1282 2.00000
18 -7.6930 2.00000
19 -7.6012 2.00000
20 -7.1513 2.00000
21 -6.9653 2.00000
22 -6.8313 2.00000
23 -6.2369 2.00184
24 -6.1734 2.00701
25 -5.8978 2.00590
26 0.3251 0.00000
27 0.3933 0.00000
28 0.5541 0.00000
29 0.6997 0.00000
30 0.8622 0.00000
31 1.0442 0.00000
32 1.2002 0.00000
33 1.4404 0.00000
34 1.5885 0.00000
35 1.7945 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3234 2.00000
2 -23.7979 2.00000
3 -23.7889 2.00000
4 -23.2410 2.00000
5 -14.2778 2.00000
6 -13.0500 2.00000
7 -13.0348 2.00000
8 -11.0420 2.00000
9 -10.2752 2.00000
10 -9.6575 2.00000
11 -9.5089 2.00000
12 -9.2829 2.00000
13 -9.1468 2.00000
14 -8.9191 2.00000
15 -8.7192 2.00000
16 -8.4874 2.00000
17 -8.1569 2.00000
18 -7.6900 2.00000
19 -7.6002 2.00000
20 -7.1512 2.00000
21 -6.9643 2.00000
22 -6.8432 2.00000
23 -6.2359 2.00188
24 -6.1753 2.00675
25 -5.8927 1.99462
26 0.3860 0.00000
27 0.5273 0.00000
28 0.5627 0.00000
29 0.6823 0.00000
30 1.0033 0.00000
31 1.1661 0.00000
32 1.2151 0.00000
33 1.3568 0.00000
34 1.5255 0.00000
35 1.6271 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.042 -0.020 0.003 0.053 0.026 -0.004
-16.760 20.566 0.054 0.026 -0.004 -0.068 -0.033 0.005
-0.042 0.054 -10.247 0.013 -0.036 12.657 -0.017 0.049
-0.020 0.026 0.013 -10.254 0.066 -0.017 12.666 -0.088
0.003 -0.004 -0.036 0.066 -10.341 0.049 -0.088 12.783
0.053 -0.068 12.657 -0.017 0.049 -15.554 0.023 -0.065
0.026 -0.033 -0.017 12.666 -0.088 0.023 -15.566 0.118
-0.004 0.005 0.049 -0.088 12.783 -0.065 0.118 -15.722
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.148 0.070 -0.012 0.060 0.028 -0.005
0.575 0.140 0.137 0.066 -0.010 0.027 0.013 -0.002
0.148 0.137 2.265 -0.029 0.072 0.279 -0.018 0.050
0.070 0.066 -0.029 2.301 -0.126 -0.018 0.293 -0.089
-0.012 -0.010 0.072 -0.126 2.458 0.050 -0.089 0.409
0.060 0.027 0.279 -0.018 0.050 0.039 -0.005 0.014
0.028 0.013 -0.018 0.293 -0.089 -0.005 0.043 -0.025
-0.005 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ 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 79.73627 1259.47411 -257.56106 -79.38340 -63.68538 -727.19169
Hartree 789.28777 1707.11584 553.00318 -58.36091 -41.81787 -470.87868
E(xc) -204.67244 -204.08013 -204.75058 -0.04986 -0.09065 -0.63501
Local -1449.86145 -3526.68701 -880.38675 136.74690 101.73584 1173.40662
n-local 15.23432 14.44865 14.85522 -0.07684 0.10716 0.73608
augment 7.62617 6.97097 7.89529 0.05097 0.07956 0.78444
Kinetic 752.30518 732.80658 756.59212 0.94266 3.42910 23.55343
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8111369 -2.4179272 -2.8195191 -0.1304846 -0.2422362 -0.2248144
in kB -4.5039398 -3.8739481 -4.5173695 -0.2090595 -0.3881053 -0.3601926
external PRESSURE = -4.2984192 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
-----------------------------------------------------------------------------------------------
-.361E+02 0.189E+03 0.585E+02 0.373E+02 -.206E+03 -.668E+02 -.115E+01 0.172E+02 0.832E+01 -.655E-05 -.334E-03 -.493E-04
-.118E+03 -.409E+02 0.167E+03 0.120E+03 0.419E+02 -.186E+03 -.164E+01 -.897E+00 0.183E+02 0.177E-03 0.113E-03 -.144E-03
0.719E+02 0.540E+02 -.190E+03 -.671E+02 -.588E+02 0.208E+03 -.483E+01 0.467E+01 -.184E+02 -.140E-03 -.102E-03 0.255E-03
0.961E+02 -.157E+03 0.213E+02 -.109E+03 0.168E+03 -.302E+02 0.132E+02 -.106E+02 0.884E+01 0.651E-04 0.188E-03 0.440E-04
0.113E+03 0.141E+03 -.266E+02 -.116E+03 -.143E+03 0.265E+02 0.248E+01 0.236E+01 0.144E+00 0.595E-03 -.107E-03 -.360E-03
-.169E+03 0.774E+02 0.413E+02 0.172E+03 -.784E+02 -.411E+02 -.333E+01 0.897E+00 -.126E+00 -.545E-03 -.495E-03 0.210E-03
0.111E+03 -.889E+02 -.131E+03 -.113E+03 0.905E+02 0.133E+03 0.169E+01 -.157E+01 -.201E+01 0.726E-04 0.114E-03 0.312E-05
-.813E+02 -.152E+03 0.588E+02 0.830E+02 0.155E+03 -.593E+02 -.175E+01 -.298E+01 0.583E+00 -.147E-03 0.121E-03 0.999E-04
0.832E+01 0.402E+02 -.327E+02 -.823E+01 -.427E+02 0.348E+02 -.835E-01 0.247E+01 -.206E+01 -.426E-05 -.384E-04 0.366E-05
0.460E+02 0.169E+02 0.249E+02 -.485E+02 -.171E+02 -.268E+02 0.251E+01 0.163E+00 0.194E+01 0.759E-05 -.997E-05 0.611E-05
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 -.375E-05 -.325E-04 -.268E-04
-.459E+02 0.724E+01 -.283E+02 0.480E+02 -.711E+01 0.306E+02 -.208E+01 -.137E+00 -.235E+01 0.506E-05 -.308E-05 0.319E-04
0.515E+02 -.144E+02 -.863E+01 -.547E+02 0.149E+02 0.835E+01 0.314E+01 -.474E+00 0.297E+00 -.329E-04 0.540E-08 0.480E-04
-.505E+01 -.248E+02 -.485E+02 0.620E+01 0.261E+02 0.511E+02 -.116E+01 -.128E+01 -.267E+01 0.582E-05 0.346E-04 0.487E-04
0.528E+01 -.128E+02 0.289E+02 -.412E+01 0.147E+02 -.338E+02 -.112E+01 -.177E+01 0.470E+01 0.373E-04 0.224E-05 0.483E-04
0.786E+00 -.321E+02 0.430E+02 -.145E+01 0.338E+02 -.457E+02 0.694E+00 -.173E+01 0.265E+01 0.119E-04 0.518E-04 -.332E-04
-.399E+02 -.319E+02 -.194E+02 0.421E+02 0.332E+02 0.211E+02 -.220E+01 -.137E+01 -.180E+01 -.870E-05 0.229E-04 0.136E-04
0.161E+02 -.403E+01 -.130E+02 -.173E+02 0.217E+01 0.179E+02 0.114E+01 0.181E+01 -.469E+01 0.510E-04 0.269E-04 -.655E-05
-----------------------------------------------------------------------------------------------
-.429E+01 -.825E+01 -.143E+02 0.213E-13 -.506E-13 -.107E-13 0.427E+01 0.823E+01 0.143E+02 0.140E-03 -.447E-03 0.192E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72247 2.13153 4.94904 0.089788 -0.003425 -0.054378
5.59708 4.51536 4.01971 0.021827 0.079651 -0.037922
3.28706 3.55086 6.75001 0.011666 -0.101921 0.011974
3.68163 5.84954 5.38416 0.080385 0.025600 -0.063711
3.36197 2.16292 5.86425 -0.047879 0.043265 0.051526
6.03150 2.99236 4.44950 -0.027952 -0.075458 0.031903
2.96775 5.16097 6.69223 -0.044393 0.042766 0.052603
5.06918 5.99277 4.50868 -0.066480 -0.044448 0.057431
3.39941 1.02364 6.81297 0.012300 -0.017894 0.027787
2.18486 2.09137 4.95837 -0.035334 -0.011035 -0.028908
6.58947 2.32304 3.24858 -0.006990 -0.011599 0.007354
7.01737 3.06102 5.56570 0.018820 0.001256 -0.008614
1.50339 5.38117 6.55643 -0.003270 0.002903 0.008926
3.51296 5.76409 7.93926 -0.012582 -0.014367 -0.011522
3.23461 8.78073 4.13839 0.038564 0.136485 -0.207482
4.75789 6.78512 3.29670 0.026804 -0.003813 -0.026143
6.11051 6.63650 5.35951 0.016483 -0.000421 -0.017656
3.07177 8.52219 4.81709 -0.071756 -0.047546 0.206832
-----------------------------------------------------------------------------------
total drift: -0.017822 -0.025315 -0.004971
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3490644957 eV
energy without entropy= -91.3636070716 energy(sigma->0) = -91.35391202
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.673 0.957 0.306 1.936
6 0.672 0.957 0.307 1.936
7 0.673 0.958 0.308 1.939
8 0.673 0.956 0.304 1.933
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.613
User time (sec): 157.773
System time (sec): 0.840
Elapsed time (sec): 158.749
Maximum memory used (kb): 889352.
Average memory used (kb): N/A
Minor page faults: 171975
Major page faults: 0
Voluntary context switches: 3128