./iterations/neb0_image02_iter182_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 04:58:43
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.726- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.551 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.678 0.599- 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)
0.463931840 0.254025560 0.490699070
0.528993200 0.486122040 0.369791230
0.318920900 0.361192270 0.692120700
0.267350750 0.614978070 0.601988930
0.328413580 0.239594760 0.581992040
0.586191340 0.344304660 0.429832120
0.250728500 0.507316200 0.726449290
0.551417010 0.649228090 0.361800580
0.337943630 0.110958660 0.656278990
0.209273690 0.241678400 0.491955750
0.646625690 0.266419300 0.318711270
0.684196090 0.373326330 0.538457530
0.103750420 0.491175590 0.742052550
0.317843510 0.556602380 0.850025640
0.424171750 0.714420860 0.318666480
0.659786880 0.681153970 0.264488950
0.590127870 0.701996950 0.496699890
0.340419460 0.678023830 0.599047150
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)
0.46393184 0.25402556 0.49069907
0.52899320 0.48612204 0.36979123
0.31892090 0.36119227 0.69212070
0.26735075 0.61497807 0.60198893
0.32841358 0.23959476 0.58199204
0.58619134 0.34430466 0.42983212
0.25072850 0.50731620 0.72644929
0.55141701 0.64922809 0.36180058
0.33794363 0.11095866 0.65627899
0.20927369 0.24167840 0.49195575
0.64662569 0.26641930 0.31871127
0.68419609 0.37332633 0.53845753
0.10375042 0.49117559 0.74205255
0.31784351 0.55660238 0.85002564
0.42417175 0.71442086 0.31866648
0.65978688 0.68115397 0.26448895
0.59012787 0.70199695 0.49669989
0.34041946 0.67802383 0.59904715
position of ions in cartesian coordinates (Angst):
4.63931840 2.54025560 4.90699070
5.28993200 4.86122040 3.69791230
3.18920900 3.61192270 6.92120700
2.67350750 6.14978070 6.01988930
3.28413580 2.39594760 5.81992040
5.86191340 3.44304660 4.29832120
2.50728500 5.07316200 7.26449290
5.51417010 6.49228090 3.61800580
3.37943630 1.10958660 6.56278990
2.09273690 2.41678400 4.91955750
6.46625690 2.66419300 3.18711270
6.84196090 3.73326330 5.38457530
1.03750420 4.91175590 7.42052550
3.17843510 5.56602380 8.50025640
4.24171750 7.14420860 3.18666480
6.59786880 6.81153970 2.64488950
5.90127870 7.01996950 4.96699890
3.40419460 6.78023830 5.99047150
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4058 (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) : 0.3666637E+03 (-0.1429433E+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 = 858.05705672
-Hartree energ DENC = -2652.86085018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81525443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00358762
eigenvalues EBANDS = -271.07613919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.66372740 eV
energy without entropy = 366.66013978 energy(sigma->0) = 366.66253153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648779E+03 (-0.3535534E+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 = 858.05705672
-Hartree energ DENC = -2652.86085018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81525443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00972622
eigenvalues EBANDS = -635.96015486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78585032 eV
energy without entropy = 1.77612411 energy(sigma->0) = 1.78260825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9763406E+02 (-0.9730166E+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 = 858.05705672
-Hartree energ DENC = -2652.86085018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81525443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02024264
eigenvalues EBANDS = -733.60473146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.84820985 eV
energy without entropy = -95.86845249 energy(sigma->0) = -95.85495740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4378095E+01 (-0.4368317E+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 = 858.05705672
-Hartree energ DENC = -2652.86085018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81525443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02741535
eigenvalues EBANDS = -737.98999927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22630496 eV
energy without entropy = -100.25372031 energy(sigma->0) = -100.23544341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8443428E-01 (-0.8440884E-01)
number of electron 50.0000074 magnetization
augmentation part 2.6739405 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27315E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2652.86085018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81525443
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02699948
eigenvalues EBANDS = -738.07401768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31073923 eV
energy without entropy = -100.33773871 energy(sigma->0) = -100.31973906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8641542E+01 (-0.3112885E+01)
number of electron 50.0000067 magnetization
augmentation part 2.1099513 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2756.06117043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58753172
PAW double counting = 3099.86417533 -3038.28043434
entropy T*S EENTRO = 0.02323874
eigenvalues EBANDS = -631.49474634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66919740 eV
energy without entropy = -91.69243614 energy(sigma->0) = -91.67694365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8090610E+00 (-0.1838156E+00)
number of electron 50.0000066 magnetization
augmentation part 2.0220491 magnetization
Broyden mixing:
rms(total) = 0.48452E+00 rms(broyden)= 0.48445E+00
rms(prec ) = 0.59103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
1.1456 1.3658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2782.16020324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66871310
PAW double counting = 4719.00614585 -4657.52974016
entropy T*S EENTRO = 0.02179765
eigenvalues EBANDS = -606.55905753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86013642 eV
energy without entropy = -90.88193406 energy(sigma->0) = -90.86740230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3803960E+00 (-0.5511676E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0457904 magnetization
Broyden mixing:
rms(total) = 0.17015E+00 rms(broyden)= 0.17014E+00
rms(prec ) = 0.23135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.2019 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2796.90816834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89120030
PAW double counting = 5419.56368298 -5358.08663689
entropy T*S EENTRO = 0.02096320
eigenvalues EBANDS = -592.65298953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47974037 eV
energy without entropy = -90.50070358 energy(sigma->0) = -90.48672811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8739256E-01 (-0.1374067E-01)
number of electron 50.0000066 magnetization
augmentation part 2.0490559 magnetization
Broyden mixing:
rms(total) = 0.42966E-01 rms(broyden)= 0.42943E-01
rms(prec ) = 0.85418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.3961 1.1044 1.1044 1.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2813.04471251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93503519
PAW double counting = 5731.62654130 -5670.20599659
entropy T*S EENTRO = 0.02060529
eigenvalues EBANDS = -577.41602841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39234781 eV
energy without entropy = -90.41295310 energy(sigma->0) = -90.39921624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5495198E-02 (-0.5024996E-02)
number of electron 50.0000065 magnetization
augmentation part 2.0380411 magnetization
Broyden mixing:
rms(total) = 0.33138E-01 rms(broyden)= 0.33123E-01
rms(prec ) = 0.55028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
2.2561 2.2561 0.9225 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2821.98326108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31415660
PAW double counting = 5768.79617377 -5707.39082961
entropy T*S EENTRO = 0.02024359
eigenvalues EBANDS = -568.83554379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38685261 eV
energy without entropy = -90.40709620 energy(sigma->0) = -90.39360048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3585163E-02 (-0.7895466E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0410799 magnetization
Broyden mixing:
rms(total) = 0.12531E-01 rms(broyden)= 0.12529E-01
rms(prec ) = 0.31738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.6655 1.9862 1.0421 1.1467 1.2198 1.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2822.49016477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23839099
PAW double counting = 5712.20342272 -5650.76300630
entropy T*S EENTRO = 0.02023619
eigenvalues EBANDS = -568.29152451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39043778 eV
energy without entropy = -90.41067396 energy(sigma->0) = -90.39718317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3135179E-02 (-0.7341747E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0451484 magnetization
Broyden mixing:
rms(total) = 0.13911E-01 rms(broyden)= 0.13901E-01
rms(prec ) = 0.24245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.6314 2.6314 0.9672 1.1379 1.1379 1.0432 1.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2825.01498620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31535037
PAW double counting = 5713.21641368 -5651.76381037
entropy T*S EENTRO = 0.02002070
eigenvalues EBANDS = -565.85876904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39357296 eV
energy without entropy = -90.41359365 energy(sigma->0) = -90.40024652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2449754E-02 (-0.2030850E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0431147 magnetization
Broyden mixing:
rms(total) = 0.82082E-02 rms(broyden)= 0.82059E-02
rms(prec ) = 0.15388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6398
3.3177 2.5179 2.0549 0.9319 1.0873 1.0873 1.0607 1.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2825.97360138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30934266
PAW double counting = 5696.59337130 -5635.13911296
entropy T*S EENTRO = 0.01999157
eigenvalues EBANDS = -564.89822182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39602271 eV
energy without entropy = -90.41601428 energy(sigma->0) = -90.40268657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3228268E-02 (-0.1460803E-03)
number of electron 50.0000065 magnetization
augmentation part 2.0417095 magnetization
Broyden mixing:
rms(total) = 0.71442E-02 rms(broyden)= 0.71415E-02
rms(prec ) = 0.10493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
4.2665 2.4314 2.4314 1.1506 1.1506 1.0608 0.8859 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.52083242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35128242
PAW double counting = 5707.66731462 -5646.21332298
entropy T*S EENTRO = 0.01987706
eigenvalues EBANDS = -563.39577760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39925098 eV
energy without entropy = -90.41912804 energy(sigma->0) = -90.40587667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1860167E-02 (-0.3243238E-04)
number of electron 50.0000065 magnetization
augmentation part 2.0408516 magnetization
Broyden mixing:
rms(total) = 0.55530E-02 rms(broyden)= 0.55522E-02
rms(prec ) = 0.78950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
5.1192 2.6753 2.3627 1.4359 1.0543 1.0543 1.0807 1.0807 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2828.01714523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36364781
PAW double counting = 5710.42944153 -5648.97758573
entropy T*S EENTRO = 0.01983215
eigenvalues EBANDS = -562.91150958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40111114 eV
energy without entropy = -90.42094329 energy(sigma->0) = -90.40772186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1493450E-02 (-0.1109582E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0432824 magnetization
Broyden mixing:
rms(total) = 0.40139E-02 rms(broyden)= 0.40079E-02
rms(prec ) = 0.55145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8349
5.8718 2.8087 2.5879 1.7627 1.0171 1.0171 1.1321 1.1321 1.0307 0.9639
0.8593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.87034780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34345132
PAW double counting = 5702.89111696 -5641.43409405
entropy T*S EENTRO = 0.01984302
eigenvalues EBANDS = -563.04478196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40260459 eV
energy without entropy = -90.42244762 energy(sigma->0) = -90.40921893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7255522E-03 (-0.1533833E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0430390 magnetization
Broyden mixing:
rms(total) = 0.29134E-02 rms(broyden)= 0.29132E-02
rms(prec ) = 0.36399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
6.2048 2.9338 2.3290 2.1977 1.0379 1.0379 1.1676 1.1676 1.0047 1.0047
0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.96713682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34537712
PAW double counting = 5705.62100760 -5644.16543379
entropy T*S EENTRO = 0.01985341
eigenvalues EBANDS = -562.94920557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40333015 eV
energy without entropy = -90.42318356 energy(sigma->0) = -90.40994795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3137650E-03 (-0.9569049E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0428222 magnetization
Broyden mixing:
rms(total) = 0.10951E-02 rms(broyden)= 0.10938E-02
rms(prec ) = 0.14911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9425
7.0358 3.4939 2.4756 2.3273 1.6029 1.0568 1.0568 1.1810 1.1810 1.0286
1.0286 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.91443344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34149495
PAW double counting = 5706.32194066 -5644.86594996
entropy T*S EENTRO = 0.01983383
eigenvalues EBANDS = -562.99873786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40364391 eV
energy without entropy = -90.42347774 energy(sigma->0) = -90.41025519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1762848E-03 (-0.4877399E-05)
number of electron 50.0000065 magnetization
augmentation part 2.0422909 magnetization
Broyden mixing:
rms(total) = 0.78477E-03 rms(broyden)= 0.78365E-03
rms(prec ) = 0.10056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.2643 3.9736 2.6190 2.2115 1.5801 1.0608 1.0608 1.1466 1.1466 1.1145
1.1145 0.9686 0.8667 0.8112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.96630733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34498253
PAW double counting = 5709.04271078 -5647.58759303
entropy T*S EENTRO = 0.01981846
eigenvalues EBANDS = -562.94963952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40382020 eV
energy without entropy = -90.42363865 energy(sigma->0) = -90.41042635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2687414E-04 (-0.4342398E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0423344 magnetization
Broyden mixing:
rms(total) = 0.60521E-03 rms(broyden)= 0.60514E-03
rms(prec ) = 0.76441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
7.4931 4.0346 2.5457 2.0826 2.0826 1.0749 1.0749 1.2750 1.2750 1.2217
1.2217 1.0276 0.9234 0.8527 0.8527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.95195582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34409372
PAW double counting = 5708.37434225 -5646.91905814
entropy T*S EENTRO = 0.01983171
eigenvalues EBANDS = -562.96330870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384707 eV
energy without entropy = -90.42367878 energy(sigma->0) = -90.41045764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5083977E-04 (-0.9873551E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0424064 magnetization
Broyden mixing:
rms(total) = 0.36580E-03 rms(broyden)= 0.36561E-03
rms(prec ) = 0.47158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.6612 4.3883 2.7551 2.7551 2.1531 1.5502 1.0658 1.0658 1.0389 1.0389
1.0917 1.0917 0.9100 0.9100 0.8893 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.93702266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34371684
PAW double counting = 5707.15810602 -5645.70270522
entropy T*S EENTRO = 0.01984319
eigenvalues EBANDS = -562.97804400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40389791 eV
energy without entropy = -90.42374110 energy(sigma->0) = -90.41051231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9103659E-05 (-0.4442958E-06)
number of electron 50.0000065 magnetization
augmentation part 2.0424064 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.05705672
-Hartree energ DENC = -2827.92991995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34337073
PAW double counting = 5706.96424908 -5645.50872487
entropy T*S EENTRO = 0.01983420
eigenvalues EBANDS = -562.98492412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40390701 eV
energy without entropy = -90.42374122 energy(sigma->0) = -90.41051842
--------------------------------------------------------------------------------------------------------
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 -79.6911 2 -79.6870 3 -79.6246 4 -79.6310 5 -93.1100
6 -93.1125 7 -92.9755 8 -92.8412 9 -39.6521 10 -39.6286
11 -39.6386 12 -39.6459 13 -39.5524 14 -39.6284 15 -39.7829
16 -39.7734 17 -39.8300 18 -44.0352
E-fermi : -5.7948 XC(G=0): -2.6679 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1996 2.00000
2 -24.0040 2.00000
3 -23.6611 2.00000
4 -23.3348 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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--------------------------------------------------------------------------------------------------------
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
13.682 -16.764 -0.037 -0.014 0.006 0.047 0.018 -0.008
-16.764 20.570 0.047 0.018 -0.008 -0.059 -0.023 0.010
-0.037 0.047 -10.250 0.024 -0.044 12.661 -0.032 0.059
-0.014 0.018 0.024 -10.260 0.068 -0.032 12.674 -0.091
0.006 -0.008 -0.044 0.068 -10.334 0.059 -0.091 12.774
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0.018 -0.023 -0.032 12.674 -0.091 0.042 -15.576 0.122
-0.008 0.010 0.059 -0.091 12.774 -0.080 0.122 -15.710
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.050 -0.020 0.052 0.020 -0.008
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0.129 0.120 2.279 -0.046 0.089 0.284 -0.032 0.061
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-0.008 -0.004 0.061 -0.093 0.399 0.017 -0.026 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 -29.01679 919.83752 -32.76575 -8.47349 -147.07402 -597.83082
Hartree 723.46396 1349.48149 754.99875 -40.03654 -86.53068 -430.06973
E(xc) -204.17521 -203.43805 -204.33945 0.17939 -0.14939 -0.29726
Local -1274.59819 -2821.34193 -1315.68137 61.22014 226.97505 1015.34661
n-local 16.66530 16.56087 15.97507 0.20232 -0.32534 -0.27260
augment 7.27382 6.37440 8.13499 -0.78016 0.33625 0.44884
Kinetic 749.70429 721.75955 762.92471 -12.15114 6.86109 12.45476
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1497709 -3.2331010 -3.2199862 0.1605307 0.0929671 -0.2202159
in kB -5.0464915 -5.1800012 -5.1589890 0.2571987 0.1489497 -0.3528249
external PRESSURE = -5.1284939 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.168E+03 0.501E+02 0.454E+02 -.183E+03 -.561E+02 -.250E+01 0.151E+02 0.592E+01 0.413E-04 -.657E-04 0.509E-03
-.153E+02 -.404E+02 0.128E+03 -.313E+00 0.358E+02 -.138E+03 0.157E+02 0.462E+01 0.104E+02 0.980E-03 0.393E-03 0.246E-03
0.165E+02 0.652E+02 -.159E+03 -.510E+01 -.695E+02 0.175E+03 -.114E+02 0.430E+01 -.152E+02 0.244E-04 -.603E-03 0.206E-03
0.105E+03 -.142E+03 0.511E+02 -.133E+03 0.137E+03 -.741E+02 0.285E+02 0.513E+01 0.231E+02 -.701E-03 0.608E-03 -.170E-03
0.100E+03 0.142E+03 -.215E+01 -.103E+03 -.145E+03 0.193E+01 0.264E+01 0.238E+01 0.226E+00 -.103E-02 -.294E-03 0.101E-02
-.159E+03 0.601E+02 0.320E+02 0.162E+03 -.609E+02 -.320E+02 -.380E+01 0.794E+00 -.457E-01 0.130E-02 0.320E-04 -.507E-04
0.869E+02 -.468E+02 -.141E+03 -.887E+02 0.487E+02 0.143E+03 0.172E+01 -.177E+01 -.250E+01 -.816E-04 0.482E-03 -.498E-03
-.446E+02 -.142E+03 0.474E+02 0.452E+02 0.146E+03 -.476E+02 -.665E+00 -.319E+01 0.195E+00 0.102E-03 0.781E-03 0.602E-05
0.544E+01 0.447E+02 -.233E+02 -.523E+01 -.474E+02 0.249E+02 -.202E+00 0.274E+01 -.159E+01 -.876E-04 -.960E-04 0.860E-04
0.440E+02 0.162E+02 0.266E+02 -.465E+02 -.162E+02 -.285E+02 0.250E+01 -.378E-01 0.190E+01 -.902E-04 -.564E-04 0.983E-04
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.294E+02 -.379E+02 -.129E+01 0.168E+01 0.240E+01 0.886E-04 -.754E-04 -.372E-04
-.441E+02 -.261E+00 -.274E+02 0.462E+02 0.857E+00 0.296E+02 -.206E+01 -.595E+00 -.229E+01 0.861E-04 -.152E-04 0.487E-04
0.488E+02 -.404E+00 -.181E+02 -.519E+02 0.310E-01 0.184E+02 0.316E+01 0.317E+00 -.326E+00 -.657E-04 0.149E-04 0.248E-05
-.949E+01 -.188E+02 -.452E+02 0.109E+02 0.199E+02 0.478E+02 -.141E+01 -.102E+01 -.262E+01 0.127E-05 0.695E-04 0.508E-04
0.240E+02 -.289E+02 0.222E+02 -.266E+02 0.302E+02 -.231E+02 0.266E+01 -.136E+01 0.911E+00 0.227E-04 0.890E-04 0.158E-04
-.303E+02 -.197E+02 0.283E+02 0.326E+02 0.204E+02 -.303E+02 -.226E+01 -.668E+00 0.204E+01 -.406E-05 0.814E-04 -.177E-04
-.214E+02 -.285E+02 -.248E+02 0.222E+02 0.295E+02 0.275E+02 -.830E+00 -.107E+01 -.270E+01 -.188E-04 0.767E-04 0.246E-04
-.574E+02 -.777E+02 0.355E-02 0.639E+02 0.834E+02 -.398E+00 -.627E+01 -.563E+01 0.466E+00 -.535E-03 -.327E-03 0.405E-04
-----------------------------------------------------------------------------------------------
-.241E+02 -.217E+02 -.202E+02 0.568E-13 0.000E+00 0.433E-14 0.241E+02 0.217E+02 0.203E+02 0.285E-04 0.109E-02 0.157E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63932 2.54026 4.90699 -0.045101 -0.023285 -0.011901
5.28993 4.86122 3.69791 0.015178 0.010622 -0.016974
3.18921 3.61192 6.92121 -0.034976 0.017519 -0.034407
2.67351 6.14978 6.01989 -0.186433 -0.088129 -0.005325
3.28414 2.39595 5.81992 0.004941 0.010673 0.013279
5.86191 3.44305 4.29832 -0.027848 0.007012 -0.013567
2.50729 5.07316 7.26449 -0.015534 0.050750 -0.035378
5.51417 6.49228 3.61801 -0.016877 -0.005197 -0.003521
3.37944 1.10959 6.56279 0.004777 0.032472 -0.011171
2.09274 2.41678 4.91956 0.046645 0.015813 0.031063
6.46626 2.66419 3.18711 0.016367 0.002878 0.008590
6.84196 3.73326 5.38458 0.011688 0.001228 -0.006854
1.03750 4.91176 7.42053 0.033744 -0.054289 0.024856
3.17844 5.56602 8.50026 -0.018898 0.006176 -0.018307
4.24172 7.14421 3.18666 0.040582 -0.064421 0.017868
6.59787 6.81154 2.64489 0.007643 0.022281 -0.000451
5.90128 7.01997 4.96700 -0.029472 0.001711 -0.008928
3.40419 6.78024 5.99047 0.193574 0.056189 0.071129
-----------------------------------------------------------------------------------
total drift: 0.027504 -0.014474 0.003766
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4039070141 eV
energy without entropy= -90.4237412180 energy(sigma->0) = -90.41051842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.205
5 0.670 0.955 0.307 1.932
6 0.670 0.958 0.309 1.938
7 0.674 0.959 0.298 1.931
8 0.686 0.978 0.203 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 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 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 160.689
User time (sec): 159.805
System time (sec): 0.884
Elapsed time (sec): 160.988
Maximum memory used (kb): 889552.
Average memory used (kb): N/A
Minor page faults: 173331
Major page faults: 0
Voluntary context switches: 5157