./iterations/neb0_image03_iter133_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:41:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.465 0.244 0.488- 5 1.64 6 1.64
2 0.526 0.485 0.383- 6 1.63 8 1.65
3 0.319 0.358 0.686- 7 1.64 5 1.64
4 0.323 0.607 0.593- 18 0.97 7 1.66
5 0.328 0.235 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.586 0.341 0.433- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.269 0.511 0.717- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.542 0.649 0.377- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.332 0.108 0.654- 5 1.48
10 0.210 0.240 0.487- 5 1.49
11 0.648 0.271 0.318- 6 1.49
12 0.683 0.365 0.544- 6 1.49
13 0.120 0.516 0.724- 7 1.49
14 0.330 0.551 0.847- 7 1.49
15 0.411 0.712 0.347- 8 1.48
16 0.637 0.681 0.266- 8 1.49
17 0.598 0.704 0.504- 8 1.49
18 0.285 0.696 0.586- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.465110530 0.244105570 0.487620450
0.526342610 0.484618970 0.383460700
0.318619930 0.357955150 0.685569440
0.323408450 0.607283380 0.593382330
0.327785990 0.235013660 0.577050740
0.585812300 0.341240110 0.432917910
0.268636240 0.510643120 0.717243930
0.541918380 0.649102280 0.377110340
0.331912550 0.107959330 0.653707980
0.209767490 0.239709280 0.486668390
0.648404960 0.270512160 0.317612610
0.682652530 0.365140290 0.544076350
0.119504940 0.516037450 0.723625880
0.329579190 0.551118240 0.847057320
0.410960510 0.711843130 0.347431810
0.636937500 0.680524980 0.266451870
0.598219690 0.703645000 0.504288300
0.284512360 0.696065900 0.585781540
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)
0.46511053 0.24410557 0.48762045
0.52634261 0.48461897 0.38346070
0.31861993 0.35795515 0.68556944
0.32340845 0.60728338 0.59338233
0.32778599 0.23501366 0.57705074
0.58581230 0.34124011 0.43291791
0.26863624 0.51064312 0.71724393
0.54191838 0.64910228 0.37711034
0.33191255 0.10795933 0.65370798
0.20976749 0.23970928 0.48666839
0.64840496 0.27051216 0.31761261
0.68265253 0.36514029 0.54407635
0.11950494 0.51603745 0.72362588
0.32957919 0.55111824 0.84705732
0.41096051 0.71184313 0.34743181
0.63693750 0.68052498 0.26645187
0.59821969 0.70364500 0.50428830
0.28451236 0.69606590 0.58578154
position of ions in cartesian coordinates (Angst):
4.65110530 2.44105570 4.87620450
5.26342610 4.84618970 3.83460700
3.18619930 3.57955150 6.85569440
3.23408450 6.07283380 5.93382330
3.27785990 2.35013660 5.77050740
5.85812300 3.41240110 4.32917910
2.68636240 5.10643120 7.17243930
5.41918380 6.49102280 3.77110340
3.31912550 1.07959330 6.53707980
2.09767490 2.39709280 4.86668390
6.48404960 2.70512160 3.17612610
6.82652530 3.65140290 5.44076350
1.19504940 5.16037450 7.23625880
3.29579190 5.51118240 8.47057320
4.10960510 7.11843130 3.47431810
6.36937500 6.80524980 2.66451870
5.98219690 7.03645000 5.04288300
2.84512360 6.96065900 5.85781540
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3661977E+03 (-0.1431857E+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 = 942.81884482
-Hartree energ DENC = -2737.13231164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90756311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00550170
eigenvalues EBANDS = -272.12669496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.19772101 eV
energy without entropy = 366.19221931 energy(sigma->0) = 366.19588711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3641204E+03 (-0.3529779E+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 = 942.81884482
-Hartree energ DENC = -2737.13231164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90756311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144955
eigenvalues EBANDS = -636.24304190
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.07732192 eV
energy without entropy = 2.07587238 energy(sigma->0) = 2.07683874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9795212E+02 (-0.9764029E+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 = 942.81884482
-Hartree energ DENC = -2737.13231164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90756311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02682037
eigenvalues EBANDS = -734.22053644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.87480179 eV
energy without entropy = -95.90162216 energy(sigma->0) = -95.88374191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4320475E+01 (-0.4310822E+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 = 942.81884482
-Hartree energ DENC = -2737.13231164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90756311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02938276
eigenvalues EBANDS = -738.54357379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19527675 eV
energy without entropy = -100.22465951 energy(sigma->0) = -100.20507100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8615011E-01 (-0.8611354E-01)
number of electron 49.9999862 magnetization
augmentation part 2.6705014 magnetization
Broyden mixing:
rms(total) = 0.22221E+01 rms(broyden)= 0.22210E+01
rms(prec ) = 0.27330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2737.13231164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90756311
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02918745
eigenvalues EBANDS = -738.62952858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28142686 eV
energy without entropy = -100.31061431 energy(sigma->0) = -100.29115601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8585577E+01 (-0.3070695E+01)
number of electron 49.9999883 magnetization
augmentation part 2.1095287 magnetization
Broyden mixing:
rms(total) = 0.11625E+01 rms(broyden)= 0.11621E+01
rms(prec ) = 0.12995E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1739
1.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2840.32910117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61769465
PAW double counting = 3104.82508447 -3043.23582879
entropy T*S EENTRO = 0.02565118
eigenvalues EBANDS = -632.05334650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69585015 eV
energy without entropy = -91.72150134 energy(sigma->0) = -91.70440055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8441314E+00 (-0.1823553E+00)
number of electron 49.9999886 magnetization
augmentation part 2.0235811 magnetization
Broyden mixing:
rms(total) = 0.48283E+00 rms(broyden)= 0.48276E+00
rms(prec ) = 0.59284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
1.1379 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2867.19310649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72263683
PAW double counting = 4722.99872799 -4661.52372973
entropy T*S EENTRO = 0.02602611
eigenvalues EBANDS = -606.33626944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85171873 eV
energy without entropy = -90.87774483 energy(sigma->0) = -90.86039410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4025942E+00 (-0.5690106E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0470097 magnetization
Broyden mixing:
rms(total) = 0.16914E+00 rms(broyden)= 0.16912E+00
rms(prec ) = 0.23628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
2.1675 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2882.76959962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97705932
PAW double counting = 5439.66950606 -5378.20057913
entropy T*S EENTRO = 0.02611037
eigenvalues EBANDS = -591.60561757
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44912456 eV
energy without entropy = -90.47523493 energy(sigma->0) = -90.45782801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9473838E-01 (-0.1282664E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0510586 magnetization
Broyden mixing:
rms(total) = 0.48011E-01 rms(broyden)= 0.47979E-01
rms(prec ) = 0.96949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3781
2.2844 1.1440 1.1440 0.9401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2898.29350721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95351417
PAW double counting = 5741.16304504 -5679.74902657
entropy T*S EENTRO = 0.02488305
eigenvalues EBANDS = -576.90729066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35438618 eV
energy without entropy = -90.37926923 energy(sigma->0) = -90.36268053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9481194E-02 (-0.3828919E-02)
number of electron 49.9999884 magnetization
augmentation part 2.0432300 magnetization
Broyden mixing:
rms(total) = 0.34867E-01 rms(broyden)= 0.34851E-01
rms(prec ) = 0.68744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
2.2168 1.6102 0.8805 1.0543 1.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2904.72801618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24088683
PAW double counting = 5776.32732506 -5714.92729673
entropy T*S EENTRO = 0.02556320
eigenvalues EBANDS = -570.73736318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34490498 eV
energy without entropy = -90.37046819 energy(sigma->0) = -90.35342605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1991084E-02 (-0.8611699E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0432494 magnetization
Broyden mixing:
rms(total) = 0.18743E-01 rms(broyden)= 0.18719E-01
rms(prec ) = 0.45904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4570
2.4482 2.4482 1.0745 1.0745 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2908.01669398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30094496
PAW double counting = 5745.69452807 -5684.26907764
entropy T*S EENTRO = 0.02619169
eigenvalues EBANDS = -567.53678518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34689607 eV
energy without entropy = -90.37308775 energy(sigma->0) = -90.35562663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1848261E-02 (-0.3821563E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0433197 magnetization
Broyden mixing:
rms(total) = 0.12069E-01 rms(broyden)= 0.12065E-01
rms(prec ) = 0.27111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5041
2.7388 2.6306 1.1656 1.1656 1.0198 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2911.74709995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40304317
PAW double counting = 5733.68805859 -5672.24729681
entropy T*S EENTRO = 0.02610733
eigenvalues EBANDS = -563.92555268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34874433 eV
energy without entropy = -90.37485166 energy(sigma->0) = -90.35744677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4340046E-02 (-0.3406523E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0442239 magnetization
Broyden mixing:
rms(total) = 0.86983E-02 rms(broyden)= 0.86913E-02
rms(prec ) = 0.16526E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
3.4044 2.5855 2.2745 1.1220 1.1220 0.9283 0.8657 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2913.60662242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41742161
PAW double counting = 5718.44794298 -5656.99522445
entropy T*S EENTRO = 0.02606073
eigenvalues EBANDS = -562.09665884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35308437 eV
energy without entropy = -90.37914510 energy(sigma->0) = -90.36177128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4958972E-02 (-0.1201754E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0423538 magnetization
Broyden mixing:
rms(total) = 0.53777E-02 rms(broyden)= 0.53748E-02
rms(prec ) = 0.90035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7032
4.4436 2.5795 2.3088 1.0822 1.0822 1.1175 0.9292 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.15232181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45117975
PAW double counting = 5722.56069544 -5661.11001257
entropy T*S EENTRO = 0.02601983
eigenvalues EBANDS = -560.58760000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35804335 eV
energy without entropy = -90.38406318 energy(sigma->0) = -90.36671662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1715469E-02 (-0.2894651E-04)
number of electron 49.9999884 magnetization
augmentation part 2.0429623 magnetization
Broyden mixing:
rms(total) = 0.24650E-02 rms(broyden)= 0.24632E-02
rms(prec ) = 0.51171E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7296
5.1041 2.5549 2.4095 1.2186 1.2186 0.9395 1.0382 1.0382 0.8872 0.8872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.27411658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44079100
PAW double counting = 5717.15141389 -5655.69851958
entropy T*S EENTRO = 0.02606186
eigenvalues EBANDS = -560.45938542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35975881 eV
energy without entropy = -90.38582068 energy(sigma->0) = -90.36844610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1679690E-02 (-0.1477719E-04)
number of electron 49.9999884 magnetization
augmentation part 2.0430773 magnetization
Broyden mixing:
rms(total) = 0.15453E-02 rms(broyden)= 0.15446E-02
rms(prec ) = 0.32013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7907
5.7651 2.7490 2.2930 1.7325 0.9003 0.9003 1.1763 1.1763 1.0463 1.0463
0.9124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.37144086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43721575
PAW double counting = 5717.36084192 -5655.90827683
entropy T*S EENTRO = 0.02606368
eigenvalues EBANDS = -560.35983818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36143850 eV
energy without entropy = -90.38750219 energy(sigma->0) = -90.37012640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1120516E-02 (-0.8877752E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0431755 magnetization
Broyden mixing:
rms(total) = 0.99301E-03 rms(broyden)= 0.99272E-03
rms(prec ) = 0.17800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9934
6.9746 3.6523 2.5490 2.3049 0.8933 0.8933 1.2377 1.2377 1.1027 1.1027
1.0616 0.9111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.35641779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43050055
PAW double counting = 5717.00958047 -5655.55675967
entropy T*S EENTRO = 0.02607629
eigenvalues EBANDS = -560.36953489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36255902 eV
energy without entropy = -90.38863531 energy(sigma->0) = -90.37125112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5279511E-03 (-0.6984867E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0432149 magnetization
Broyden mixing:
rms(total) = 0.63143E-03 rms(broyden)= 0.63107E-03
rms(prec ) = 0.88522E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9153
7.0982 3.7037 2.4916 2.3144 1.3688 1.1692 1.1692 1.0827 1.0827 0.8933
0.8933 0.9062 0.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.37182254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42979041
PAW double counting = 5718.58604770 -5657.13326857
entropy T*S EENTRO = 0.02606782
eigenvalues EBANDS = -560.35389781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36308697 eV
energy without entropy = -90.38915479 energy(sigma->0) = -90.37177625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8239016E-04 (-0.6498983E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0431416 magnetization
Broyden mixing:
rms(total) = 0.33754E-03 rms(broyden)= 0.33731E-03
rms(prec ) = 0.54243E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9704
7.4318 4.0528 2.5418 2.3520 1.4816 1.4816 0.8947 0.8947 1.3234 1.0511
1.0511 0.9050 1.0903 1.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.36741828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43026229
PAW double counting = 5718.81615007 -5657.36351291
entropy T*S EENTRO = 0.02606494
eigenvalues EBANDS = -560.35871148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36316936 eV
energy without entropy = -90.38923430 energy(sigma->0) = -90.37185768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 441
total energy-change (2. order) :-0.9110258E-04 (-0.1571257E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0430719 magnetization
Broyden mixing:
rms(total) = 0.45391E-03 rms(broyden)= 0.45370E-03
rms(prec ) = 0.59631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9977
7.7243 4.5069 2.6843 2.3272 2.3272 1.4350 1.0548 1.0548 0.9122 1.0297
1.0297 0.8941 0.8941 1.0454 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.36119819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43049513
PAW double counting = 5718.75027980 -5657.29759994
entropy T*S EENTRO = 0.02606618
eigenvalues EBANDS = -560.36529945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36326046 eV
energy without entropy = -90.38932664 energy(sigma->0) = -90.37194919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2242665E-04 (-0.4113934E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0430878 magnetization
Broyden mixing:
rms(total) = 0.29854E-03 rms(broyden)= 0.29845E-03
rms(prec ) = 0.38242E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
7.7785 4.6464 2.6840 2.6840 2.2060 1.2068 1.2068 0.8953 0.8953 1.2143
1.2143 1.0646 1.0646 1.0382 0.8988 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.35653307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43036726
PAW double counting = 5718.58718640 -5657.13443272
entropy T*S EENTRO = 0.02606801
eigenvalues EBANDS = -560.36993479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36328289 eV
energy without entropy = -90.38935091 energy(sigma->0) = -90.37197223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6320423E-05 (-0.3891907E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0430878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 942.81884482
-Hartree energ DENC = -2915.35785378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43035152
PAW double counting = 5718.49842157 -5657.04570297
entropy T*S EENTRO = 0.02606739
eigenvalues EBANDS = -560.36856895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36328921 eV
energy without entropy = -90.38935660 energy(sigma->0) = -90.37197834
--------------------------------------------------------------------------------------------------------
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 -79.6468 2 -79.5385 3 -79.6882 4 -79.6495 5 -93.1242
6 -93.0205 7 -93.0005 8 -92.5978 9 -39.7073 10 -39.6888
11 -39.5741 12 -39.5592 13 -39.5090 14 -39.4790 15 -39.6404
16 -39.4385 17 -39.5388 18 -44.0185
E-fermi : -5.7100 XC(G=0): -2.6469 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2434 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.673 -16.753 -0.042 -0.017 0.009 0.053 0.021 -0.011
-16.753 20.557 0.053 0.021 -0.011 -0.067 -0.027 0.014
-0.042 0.053 -10.245 0.021 -0.044 12.655 -0.028 0.058
-0.017 0.021 0.021 -10.248 0.064 -0.028 12.658 -0.086
0.009 -0.011 -0.044 0.064 -10.326 0.058 -0.086 12.763
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0.021 -0.027 -0.028 12.658 -0.086 0.037 -15.555 0.115
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total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.145 0.058 -0.029 0.059 0.024 -0.012
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0.145 0.135 2.282 -0.041 0.088 0.288 -0.028 0.060
0.058 0.055 -0.041 2.297 -0.129 -0.028 0.293 -0.089
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-0.012 -0.005 0.060 -0.089 0.398 0.017 -0.025 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 -92.74303 1088.40777 -52.84800 -36.79173 -114.25067 -659.55312
Hartree 689.47940 1472.44504 753.43575 -19.56488 -65.89056 -474.51471
E(xc) -204.37982 -203.34549 -204.44772 -0.07933 -0.13738 -0.40574
Local -1187.30235 -3100.29652 -1296.34162 48.39090 173.96312 1120.76734
n-local 16.15700 16.74812 16.26035 -0.62843 -0.07111 0.48739
augment 7.95637 5.71178 8.13116 0.57047 0.30587 0.46777
Kinetic 760.39279 709.75545 765.34608 7.86878 5.84628 12.62545
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9065766 -3.0407894 -2.9309258 -0.2342166 -0.2344531 -0.1256193
in kB -4.6568512 -4.8718839 -4.6958628 -0.3752565 -0.3756354 -0.2012643
external PRESSURE = -4.7415326 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.457E+02 0.182E+03 0.575E+02 0.492E+02 -.199E+03 -.644E+02 -.362E+01 0.171E+02 0.693E+01 0.608E-03 -.250E-03 0.620E-04
-.293E+02 -.409E+02 0.133E+03 0.143E+02 0.379E+02 -.142E+03 0.150E+02 0.319E+01 0.866E+01 0.498E-03 0.718E-04 0.233E-03
0.430E+02 0.748E+02 -.165E+03 -.346E+02 -.812E+02 0.180E+03 -.832E+01 0.644E+01 -.153E+02 0.180E-03 -.792E-03 0.161E-03
0.254E+02 -.135E+03 0.222E+02 0.417E+00 0.117E+03 -.423E+02 -.259E+02 0.181E+02 0.202E+02 0.111E-02 -.481E-04 -.929E-03
0.107E+03 0.143E+03 -.199E+01 -.109E+03 -.145E+03 0.163E+01 0.271E+01 0.235E+01 0.366E+00 -.783E-03 0.120E-04 0.862E-03
-.165E+03 0.635E+02 0.369E+02 0.168E+03 -.636E+02 -.369E+02 -.351E+01 -.214E-01 0.613E-01 0.113E-02 0.372E-03 -.258E-03
0.989E+02 -.614E+02 -.143E+03 -.101E+03 0.632E+02 0.145E+03 0.205E+01 -.168E+01 -.242E+01 0.430E-03 -.174E-03 -.486E-03
-.472E+02 -.144E+03 0.531E+02 0.484E+02 0.148E+03 -.537E+02 -.107E+01 -.397E+01 0.706E+00 0.695E-04 0.303E-03 0.150E-03
0.773E+01 0.443E+02 -.241E+02 -.762E+01 -.471E+02 0.258E+02 -.978E-01 0.272E+01 -.166E+01 -.365E-04 -.121E-03 0.370E-04
0.451E+02 0.154E+02 0.270E+02 -.476E+02 -.153E+02 -.290E+02 0.251E+01 -.101E+00 0.193E+01 -.129E-03 -.525E-04 -.119E-04
-.312E+02 0.255E+02 0.371E+02 0.325E+02 -.270E+02 -.395E+02 -.132E+01 0.150E+01 0.246E+01 0.114E-03 -.765E-04 0.885E-05
-.454E+02 0.146E+01 -.279E+02 0.474E+02 -.999E+00 0.302E+02 -.201E+01 -.502E+00 -.233E+01 0.758E-04 -.280E-04 -.448E-04
0.495E+02 -.736E+01 -.151E+02 -.526E+02 0.746E+01 0.153E+02 0.311E+01 -.981E-01 -.136E+00 -.162E-03 -.274E-04 0.178E-05
-.757E+01 -.172E+02 -.471E+02 0.885E+01 0.180E+02 0.499E+02 -.131E+01 -.855E+00 -.275E+01 0.822E-04 0.481E-04 0.115E-03
0.251E+02 -.306E+02 0.233E+02 -.280E+02 0.319E+02 -.240E+02 0.279E+01 -.132E+01 0.638E+00 0.761E-04 0.868E-04 0.652E-04
-.280E+02 -.203E+02 0.323E+02 0.300E+02 0.210E+02 -.346E+02 -.196E+01 -.642E+00 0.229E+01 0.102E-04 0.105E-03 0.254E-04
-.271E+02 -.292E+02 -.232E+02 0.282E+02 0.303E+02 0.259E+02 -.115E+01 -.113E+01 -.264E+01 -.574E-04 0.553E-04 -.609E-04
0.439E+02 -.971E+02 0.691E+01 -.470E+02 0.105E+03 -.778E+01 0.314E+01 -.755E+01 0.854E+00 0.249E-03 -.304E-03 -.147E-04
-----------------------------------------------------------------------------------------------
0.190E+02 -.335E+02 -.179E+02 -.711E-13 0.426E-13 0.968E-13 -.190E+02 0.335E+02 0.179E+02 0.346E-02 -.819E-03 -.849E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65111 2.44106 4.87620 -0.084796 -0.007209 0.026031
5.26343 4.84619 3.83461 -0.059540 0.225456 -0.119206
3.18620 3.57955 6.85569 0.044241 -0.015211 -0.029995
3.23408 6.07283 5.93382 -0.083636 0.035424 0.115834
3.27786 2.35014 5.77051 0.089121 0.066059 0.011662
5.85812 3.41240 4.32918 0.070649 -0.127908 0.054808
2.68636 5.10643 7.17244 -0.052421 0.121397 0.046591
5.41918 6.49102 3.77110 0.163334 -0.158153 0.029242
3.31913 1.07959 6.53708 0.014174 -0.042607 0.014423
2.09767 2.39709 4.86668 -0.029154 0.000583 -0.059369
6.48405 2.70512 3.17613 -0.011154 0.035423 0.061070
6.82653 3.65140 5.44076 0.017919 -0.042784 -0.025276
1.19505 5.16037 7.23626 0.024846 -0.002983 0.005244
3.29579 5.51118 8.47057 -0.021979 -0.041370 -0.025592
4.10961 7.11843 3.47432 -0.100170 0.017497 -0.036145
6.36938 6.80525 2.66452 0.020624 0.054976 -0.042064
5.98220 7.03645 5.04288 -0.025643 -0.027517 -0.009387
2.84512 6.96066 5.85782 0.023584 -0.091072 -0.017871
-----------------------------------------------------------------------------------
total drift: 0.021192 0.006093 -0.032289
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3632892120 eV
energy without entropy= -90.3893565997 energy(sigma->0) = -90.37197834
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.215
2 1.233 2.978 0.005 4.216
3 1.235 2.978 0.005 4.218
4 1.245 2.946 0.010 4.201
5 0.671 0.958 0.308 1.937
6 0.670 0.960 0.313 1.943
7 0.673 0.959 0.298 1.931
8 0.686 0.974 0.202 1.862
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 0.152
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 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.986
User time (sec): 159.090
System time (sec): 0.896
Elapsed time (sec): 160.144
Maximum memory used (kb): 890356.
Average memory used (kb): N/A
Minor page faults: 167445
Major page faults: 0
Voluntary context switches: 4820