./iterations/neb0_image02_iter247_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 08:02:12
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 0.459 0.264 0.490- 6 1.64 5 1.64
2 0.531 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.64 7 1.65
4 0.260 0.610 0.606- 18 0.96 7 1.66
5 0.327 0.240 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.732- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.560 0.654 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.110 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.098 0.487 0.747- 7 1.49
14 0.312 0.554 0.855- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.599 0.707 0.492- 8 1.50
18 0.340 0.662 0.595- 4 0.96
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)
0.458674460 0.263588230 0.490348700
0.531292950 0.491739130 0.366300500
0.312705340 0.356027720 0.699893440
0.260286750 0.609536900 0.605562500
0.326693810 0.239575990 0.584768580
0.583772830 0.348759300 0.428127070
0.244773980 0.503019610 0.731586390
0.560132700 0.653573290 0.356967020
0.344070670 0.109562530 0.654996730
0.206120050 0.239989250 0.496834200
0.642415550 0.267781500 0.317838560
0.683014040 0.377324230 0.536188720
0.097955470 0.487275710 0.747420690
0.311817020 0.553836270 0.854512370
0.435542670 0.720730240 0.311101480
0.671876090 0.681031080 0.262302760
0.598754230 0.707162140 0.491502030
0.340187660 0.662004970 0.594806220
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)
0.45867446 0.26358823 0.49034870
0.53129295 0.49173913 0.36630050
0.31270534 0.35602772 0.69989344
0.26028675 0.60953690 0.60556250
0.32669381 0.23957599 0.58476858
0.58377283 0.34875930 0.42812707
0.24477398 0.50301961 0.73158639
0.56013270 0.65357329 0.35696702
0.34407067 0.10956253 0.65499673
0.20612005 0.23998925 0.49683420
0.64241555 0.26778150 0.31783856
0.68301404 0.37732423 0.53618872
0.09795547 0.48727571 0.74742069
0.31181702 0.55383627 0.85451237
0.43554267 0.72073024 0.31110148
0.67187609 0.68103108 0.26230276
0.59875423 0.70716214 0.49150203
0.34018766 0.66200497 0.59480622
position of ions in cartesian coordinates (Angst):
4.58674460 2.63588230 4.90348700
5.31292950 4.91739130 3.66300500
3.12705340 3.56027720 6.99893440
2.60286750 6.09536900 6.05562500
3.26693810 2.39575990 5.84768580
5.83772830 3.48759300 4.28127070
2.44773980 5.03019610 7.31586390
5.60132700 6.53573290 3.56967020
3.44070670 1.09562530 6.54996730
2.06120050 2.39989250 4.96834200
6.42415550 2.67781500 3.17838560
6.83014040 3.77324230 5.36188720
0.97955470 4.87275710 7.47420690
3.11817020 5.53836270 8.54512370
4.35542670 7.20730240 3.11101480
6.71876090 6.81031080 2.62302760
5.98754230 7.07162140 4.91502030
3.40187660 6.62004970 5.94806220
--------------------------------------------------------------------------------------------------------
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 1345
Maximum index for augmentation-charges 4070 (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) : 0.3660642E+03 (-0.1429622E+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 = 836.68465606
-Hartree energ DENC = -2631.44908439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79756748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00209654
eigenvalues EBANDS = -271.69167190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.06418871 eV
energy without entropy = 366.06628525 energy(sigma->0) = 366.06488755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3657831E+03 (-0.3551938E+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 = 836.68465606
-Hartree energ DENC = -2631.44908439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79756748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370079
eigenvalues EBANDS = -637.48061860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.28103933 eV
energy without entropy = 0.27733854 energy(sigma->0) = 0.27980574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9597769E+02 (-0.9565041E+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 = 836.68465606
-Hartree energ DENC = -2631.44908439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79756748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02192470
eigenvalues EBANDS = -733.47653102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69664918 eV
energy without entropy = -95.71857388 energy(sigma->0) = -95.70395741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4540861E+01 (-0.4530366E+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 = 836.68465606
-Hartree energ DENC = -2631.44908439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79756748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02697672
eigenvalues EBANDS = -738.02244384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23750997 eV
energy without entropy = -100.26448669 energy(sigma->0) = -100.24650221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9013742E-01 (-0.9010880E-01)
number of electron 50.0000045 magnetization
augmentation part 2.6735587 magnetization
Broyden mixing:
rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01
rms(prec ) = 0.27312E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2631.44908439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79756748
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02665587
eigenvalues EBANDS = -738.11226041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32764739 eV
energy without entropy = -100.35430326 energy(sigma->0) = -100.33653268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8660314E+01 (-0.3106963E+01)
number of electron 50.0000036 magnetization
augmentation part 2.1095195 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13024E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
1.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2734.65070298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58138591
PAW double counting = 3098.76500661 -3037.17999301
entropy T*S EENTRO = 0.02325872
eigenvalues EBANDS = -631.52609552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66733302 eV
energy without entropy = -91.69059174 energy(sigma->0) = -91.67508593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8139676E+00 (-0.1814571E+00)
number of electron 50.0000035 magnetization
augmentation part 2.0219172 magnetization
Broyden mixing:
rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00
rms(prec ) = 0.59062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1444 1.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2760.70735188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66792080
PAW double counting = 4717.40523947 -4655.92740951
entropy T*S EENTRO = 0.02167747
eigenvalues EBANDS = -606.63324902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85336541 eV
energy without entropy = -90.87504288 energy(sigma->0) = -90.86059124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3800130E+00 (-0.5529843E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0453361 magnetization
Broyden mixing:
rms(total) = 0.16973E+00 rms(broyden)= 0.16971E+00
rms(prec ) = 0.23003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1995 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2775.44049881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89761189
PAW double counting = 5419.60080554 -5358.12255817
entropy T*S EENTRO = 0.02147472
eigenvalues EBANDS = -592.74999479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47335237 eV
energy without entropy = -90.49482709 energy(sigma->0) = -90.48051061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8527767E-01 (-0.1355481E-01)
number of electron 50.0000036 magnetization
augmentation part 2.0486456 magnetization
Broyden mixing:
rms(total) = 0.42755E-01 rms(broyden)= 0.42733E-01
rms(prec ) = 0.84152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.4084 1.1048 1.1048 1.5430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2791.41512141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93808260
PAW double counting = 5728.59617507 -5667.17379233
entropy T*S EENTRO = 0.02126533
eigenvalues EBANDS = -577.67449122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38807471 eV
energy without entropy = -90.40934004 energy(sigma->0) = -90.39516315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4570659E-02 (-0.4885202E-02)
number of electron 50.0000036 magnetization
augmentation part 2.0378767 magnetization
Broyden mixing:
rms(total) = 0.32868E-01 rms(broyden)= 0.32854E-01
rms(prec ) = 0.54275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5335
2.2512 2.2512 0.9201 1.1224 1.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2800.23459829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31785515
PAW double counting = 5768.17585924 -5706.76860951
entropy T*S EENTRO = 0.02092938
eigenvalues EBANDS = -569.21474728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38350405 eV
energy without entropy = -90.40443343 energy(sigma->0) = -90.39048051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3745541E-02 (-0.7731286E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0410309 magnetization
Broyden mixing:
rms(total) = 0.11817E-01 rms(broyden)= 0.11815E-01
rms(prec ) = 0.30906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
2.6543 2.0542 1.0729 1.0729 1.2012 1.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2800.64105864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23908898
PAW double counting = 5711.29680050 -5649.85503096
entropy T*S EENTRO = 0.02087856
eigenvalues EBANDS = -568.76773528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38724959 eV
energy without entropy = -90.40812815 energy(sigma->0) = -90.39420911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3085671E-02 (-0.6636775E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0448282 magnetization
Broyden mixing:
rms(total) = 0.13543E-01 rms(broyden)= 0.13535E-01
rms(prec ) = 0.23818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
2.6378 2.6378 0.9799 1.1460 1.1460 1.0261 1.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2803.06825831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31319263
PAW double counting = 5711.78773676 -5650.33440827
entropy T*S EENTRO = 0.02062799
eigenvalues EBANDS = -566.42903333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39033526 eV
energy without entropy = -90.41096325 energy(sigma->0) = -90.39721126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2588032E-02 (-0.1925891E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0427036 magnetization
Broyden mixing:
rms(total) = 0.81586E-02 rms(broyden)= 0.81564E-02
rms(prec ) = 0.15042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
3.3136 2.5270 2.0351 0.9327 1.0814 1.0814 1.0550 1.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2804.10333466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31171608
PAW double counting = 5696.57363851 -5635.11843334
entropy T*S EENTRO = 0.02060132
eigenvalues EBANDS = -565.39691845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39292329 eV
energy without entropy = -90.41352461 energy(sigma->0) = -90.39979040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3082832E-02 (-0.1332374E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0413635 magnetization
Broyden mixing:
rms(total) = 0.70569E-02 rms(broyden)= 0.70546E-02
rms(prec ) = 0.10296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
4.2336 2.4441 2.4441 1.1592 1.1592 1.0667 0.8880 0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2805.59569609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35404960
PAW double counting = 5707.98418898 -5646.52913468
entropy T*S EENTRO = 0.02048399
eigenvalues EBANDS = -563.94970519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39600612 eV
energy without entropy = -90.41649011 energy(sigma->0) = -90.40283412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1787232E-02 (-0.3106260E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0406155 magnetization
Broyden mixing:
rms(total) = 0.53915E-02 rms(broyden)= 0.53908E-02
rms(prec ) = 0.76562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
5.1264 2.6607 2.3970 1.4623 1.0533 1.0533 1.0810 1.0810 0.9423 0.9423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2806.08929211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36593260
PAW double counting = 5709.86008029 -5648.40698704
entropy T*S EENTRO = 0.02041784
eigenvalues EBANDS = -563.46775219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39779336 eV
energy without entropy = -90.41821120 energy(sigma->0) = -90.40459930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1418906E-02 (-0.1046233E-03)
number of electron 50.0000036 magnetization
augmentation part 2.0429984 magnetization
Broyden mixing:
rms(total) = 0.39309E-02 rms(broyden)= 0.39251E-02
rms(prec ) = 0.53778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8276
5.8930 2.7874 2.5386 1.7751 1.0187 1.0187 1.1294 1.1294 0.9635 0.9635
0.8863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2805.93399469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34549340
PAW double counting = 5702.33133077 -5640.87339820
entropy T*S EENTRO = 0.02042123
eigenvalues EBANDS = -563.60887203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39921226 eV
energy without entropy = -90.41963349 energy(sigma->0) = -90.40601934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.6070769E-03 (-0.1285662E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0427293 magnetization
Broyden mixing:
rms(total) = 0.28389E-02 rms(broyden)= 0.28388E-02
rms(prec ) = 0.35703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8160
6.1419 2.8853 2.2368 2.2368 1.0487 1.0487 1.1709 1.1709 0.9913 0.9913
0.9456 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2806.01479711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34694008
PAW double counting = 5704.63718255 -5643.18073586
entropy T*S EENTRO = 0.02043850
eigenvalues EBANDS = -563.52865476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39981934 eV
energy without entropy = -90.42025784 energy(sigma->0) = -90.40663217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3242637E-03 (-0.1100878E-04)
number of electron 50.0000036 magnetization
augmentation part 2.0424211 magnetization
Broyden mixing:
rms(total) = 0.81600E-03 rms(broyden)= 0.81372E-03
rms(prec ) = 0.12057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.1004 3.5341 2.5097 2.2667 1.5687 1.0636 1.0636 1.1635 1.1635 1.0033
1.0033 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2805.97830595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34387916
PAW double counting = 5705.89709133 -5644.44045491
entropy T*S EENTRO = 0.02042045
eigenvalues EBANDS = -563.56258093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40014360 eV
energy without entropy = -90.42056405 energy(sigma->0) = -90.40695042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1762984E-03 (-0.3390654E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0420409 magnetization
Broyden mixing:
rms(total) = 0.73333E-03 rms(broyden)= 0.73253E-03
rms(prec ) = 0.95011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9105
7.2540 3.8995 2.6021 2.2102 1.6592 1.0614 1.0614 1.0911 1.0911 1.0929
1.0929 0.9607 0.8680 0.8030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2806.02006447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34669803
PAW double counting = 5708.30340007 -5646.84745615
entropy T*S EENTRO = 0.02040612
eigenvalues EBANDS = -563.52311076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40031990 eV
energy without entropy = -90.42072602 energy(sigma->0) = -90.40712194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3120071E-04 (-0.2840706E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0420483 magnetization
Broyden mixing:
rms(total) = 0.59760E-03 rms(broyden)= 0.59757E-03
rms(prec ) = 0.76202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.4543 4.1338 2.5426 2.5426 1.8866 1.5918 1.0766 1.0766 1.1949 1.1949
1.0850 1.0850 0.9448 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2806.00909506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34607561
PAW double counting = 5707.78272769 -5646.32661454
entropy T*S EENTRO = 0.02041821
eigenvalues EBANDS = -563.53367027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40035110 eV
energy without entropy = -90.42076931 energy(sigma->0) = -90.40715717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.5487246E-04 (-0.1534031E-05)
number of electron 50.0000036 magnetization
augmentation part 2.0421693 magnetization
Broyden mixing:
rms(total) = 0.36561E-03 rms(broyden)= 0.36522E-03
rms(prec ) = 0.46780E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9518
7.6209 4.4182 2.8301 2.8301 2.0657 1.6139 1.0700 1.0700 1.0522 1.0522
1.0874 1.0874 0.9098 0.8621 0.8296 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2805.98104793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34495288
PAW double counting = 5706.20973182 -5644.75326494
entropy T*S EENTRO = 0.02043162
eigenvalues EBANDS = -563.56101668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40040597 eV
energy without entropy = -90.42083760 energy(sigma->0) = -90.40721652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3941293E-05 (-0.3544509E-06)
number of electron 50.0000036 magnetization
augmentation part 2.0421693 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.68465606
-Hartree energ DENC = -2805.98400971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34515431
PAW double counting = 5706.29831471 -5644.84187107
entropy T*S EENTRO = 0.02042068
eigenvalues EBANDS = -563.55822609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40040992 eV
energy without entropy = -90.42083060 energy(sigma->0) = -90.40721681
--------------------------------------------------------------------------------------------------------
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 -79.7189 2 -79.7102 3 -79.6197 4 -79.6364 5 -93.1151
6 -93.1471 7 -92.9694 8 -92.8470 9 -39.6607 10 -39.6274
11 -39.6500 12 -39.6466 13 -39.5641 14 -39.6161 15 -39.8359
16 -39.7969 17 -39.8333 18 -44.0796
E-fermi : -5.8148 XC(G=0): -2.6752 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0199 2.00000
3 -23.6783 2.00000
4 -23.3498 2.00000
5 -14.1145 2.00000
6 -13.3649 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.687 -16.771 -0.030 -0.015 0.003 0.038 0.019 -0.003
-16.771 20.580 0.039 0.020 -0.003 -0.049 -0.025 0.004
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-0.015 0.020 0.026 -10.268 0.069 -0.035 12.685 -0.093
0.003 -0.003 -0.047 0.069 -10.338 0.063 -0.093 12.779
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0.019 -0.025 -0.035 12.685 -0.093 0.047 -15.592 0.124
-0.003 0.004 0.063 -0.093 12.779 -0.085 0.124 -15.718
total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.065 -0.095 0.397 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -11.63142 850.73764 -2.42364 10.64484 -167.54821 -602.65846
Hartree 732.82199 1300.01554 773.16666 -27.27533 -96.99357 -427.34955
E(xc) -204.14317 -203.51583 -204.31408 0.18926 -0.19104 -0.33423
Local -1298.32436 -2707.01054 -1362.89956 29.36103 255.88791 1014.95962
n-local 16.69120 16.51579 16.02812 0.16230 -0.22791 -0.24480
augment 7.09110 6.60885 8.06285 -0.74598 0.42544 0.58416
Kinetic 746.95796 726.07062 761.49935 -12.22742 8.75084 14.90558
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0036465 -3.0448746 -3.3472311 0.1086902 0.1034670 -0.1376830
in kB -4.8123744 -4.8784290 -5.3628579 0.1741409 0.1657725 -0.2205927
external PRESSURE = -5.0178871 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
-----------------------------------------------------------------------------------------------
-.372E+02 0.155E+03 0.528E+02 0.383E+02 -.168E+03 -.591E+02 -.104E+01 0.124E+02 0.631E+01 0.445E-04 -.190E-03 0.786E-03
-.125E+02 -.415E+02 0.124E+03 -.350E+01 0.372E+02 -.135E+03 0.160E+02 0.421E+01 0.105E+02 0.881E-03 0.286E-03 0.242E-03
0.166E+02 0.712E+02 -.163E+03 -.627E+01 -.766E+02 0.179E+03 -.103E+02 0.547E+01 -.166E+02 0.741E-04 -.773E-03 0.501E-03
0.107E+03 -.146E+03 0.505E+02 -.139E+03 0.145E+03 -.704E+02 0.317E+02 0.116E+01 0.200E+02 -.692E-03 0.856E-03 -.221E-03
0.928E+02 0.145E+03 0.473E-01 -.955E+02 -.148E+03 -.199E+00 0.273E+01 0.250E+01 0.120E+00 -.135E-02 -.179E-03 0.165E-02
-.155E+03 0.632E+02 0.310E+02 0.159E+03 -.640E+02 -.310E+02 -.388E+01 0.772E+00 -.480E-01 0.177E-02 -.233E-03 0.174E-04
0.854E+02 -.485E+02 -.139E+03 -.871E+02 0.502E+02 0.142E+03 0.173E+01 -.161E+01 -.247E+01 0.109E-03 0.128E-03 -.571E-03
-.471E+02 -.142E+03 0.453E+02 0.478E+02 0.145E+03 -.455E+02 -.605E+00 -.308E+01 0.182E+00 0.213E-03 0.133E-02 -.177E-05
0.268E+01 0.455E+02 -.220E+02 -.231E+01 -.482E+02 0.235E+02 -.370E+00 0.277E+01 -.151E+01 -.950E-04 -.974E-04 0.128E-03
0.439E+02 0.170E+02 0.262E+02 -.464E+02 -.170E+02 -.281E+02 0.253E+01 -.936E-02 0.186E+01 -.124E-03 -.619E-04 0.122E-03
-.293E+02 0.286E+02 0.350E+02 0.305E+02 -.304E+02 -.373E+02 -.125E+01 0.173E+01 0.236E+01 0.130E-03 -.119E-03 -.507E-04
-.437E+02 0.112E+00 -.272E+02 0.457E+02 0.439E+00 0.294E+02 -.207E+01 -.585E+00 -.226E+01 0.135E-03 -.370E-04 0.860E-04
0.486E+02 -.425E+00 -.181E+02 -.517E+02 0.765E-01 0.184E+02 0.317E+01 0.320E+00 -.333E+00 -.657E-04 -.266E-05 0.482E-06
-.947E+01 -.194E+02 -.446E+02 0.109E+02 0.205E+02 0.472E+02 -.141E+01 -.106E+01 -.261E+01 0.142E-04 0.532E-04 0.418E-04
0.234E+02 -.293E+02 0.216E+02 -.261E+02 0.307E+02 -.226E+02 0.264E+01 -.141E+01 0.982E+00 0.537E-05 0.154E-03 0.107E-04
-.311E+02 -.186E+02 0.275E+02 0.334E+02 0.192E+02 -.295E+02 -.235E+01 -.579E+00 0.198E+01 0.205E-04 0.127E-03 -.307E-04
-.205E+02 -.282E+02 -.251E+02 0.213E+02 0.293E+02 0.278E+02 -.833E+00 -.110E+01 -.270E+01 -.942E-05 0.136E-03 0.553E-04
-.640E+02 -.693E+02 0.759E+01 0.713E+02 0.743E+02 -.873E+01 -.698E+01 -.480E+01 0.116E+01 -.623E-03 -.257E-03 0.108E-03
-----------------------------------------------------------------------------------------------
-.295E+02 -.171E+02 -.169E+02 -.142E-13 -.711E-13 -.142E-13 0.295E+02 0.171E+02 0.169E+02 0.435E-03 0.112E-02 0.287E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58674 2.63588 4.90349 0.000007 0.001472 0.000075
5.31293 4.91739 3.66301 0.004202 -0.091128 0.008136
3.12705 3.56028 6.99893 0.009843 0.049073 -0.049197
2.60287 6.09537 6.05562 -0.363434 -0.252196 0.110456
3.26694 2.39576 5.84769 0.015647 0.016532 -0.028725
5.83773 3.48759 4.28127 0.020425 -0.006455 0.011058
2.44774 5.03020 7.31586 -0.016808 0.093939 -0.084876
5.60133 6.53573 3.56967 0.061535 0.017871 0.014776
3.44071 1.09563 6.54997 -0.000552 0.020355 -0.024520
2.06120 2.39989 4.96834 0.030607 -0.012781 0.028438
6.42416 2.67781 3.17839 -0.023167 0.025935 0.052133
6.83014 3.77324 5.36189 -0.027409 -0.034080 -0.028352
0.97955 4.87276 7.47421 0.009303 -0.027833 0.022856
3.11817 5.53836 8.54512 -0.005046 0.003695 -0.016832
4.35543 7.20730 3.11101 -0.022553 0.013324 -0.013509
6.71876 6.81031 2.62303 -0.001864 0.020161 -0.039879
5.98754 7.07162 4.91502 -0.053085 -0.011688 0.015754
3.40188 6.62005 5.94806 0.362349 0.173805 0.022210
-----------------------------------------------------------------------------------
total drift: 0.007436 -0.010511 -0.015876
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4004099156 eV
energy without entropy= -90.4208305986 energy(sigma->0) = -90.40721681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.983 0.004 4.219
2 1.235 2.973 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.244 2.950 0.010 4.204
5 0.670 0.955 0.307 1.932
6 0.669 0.956 0.309 1.933
7 0.675 0.958 0.296 1.929
8 0.687 0.981 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
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): 157.128
User time (sec): 156.209
System time (sec): 0.920
Elapsed time (sec): 157.251
Maximum memory used (kb): 887344.
Average memory used (kb): N/A
Minor page faults: 156178
Major page faults: 0
Voluntary context switches: 2986