iterations/neb0_image09_iter220_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 06:45:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.215 0.494- 5 1.64 6 1.65
2 0.570 0.452 0.403- 6 1.64 8 1.64
3 0.323 0.350 0.677- 7 1.64 5 1.65
4 0.375 0.579 0.543- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.297 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.335 0.097 0.671- 5 1.48
10 0.219 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.299 0.556- 6 1.49
13 0.155 0.542 0.659- 7 1.49
14 0.357 0.568 0.798- 7 1.49
15 0.317 0.911 0.430- 18 0.76
16 0.474 0.674 0.331- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.283 0.857 0.470- 15 0.76
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)
0.472018870 0.215366180 0.493912540
0.569535340 0.451664360 0.403075610
0.322752600 0.349505420 0.676600510
0.375270900 0.578894460 0.543121330
0.333436450 0.215031590 0.581763220
0.606136350 0.297056390 0.444907470
0.300013620 0.512305210 0.672830940
0.511382700 0.597240540 0.452464390
0.334739610 0.096868090 0.671466390
0.218633350 0.211703670 0.486887710
0.659180740 0.228731060 0.324379740
0.705362680 0.299315630 0.556254630
0.155014670 0.542427410 0.659326700
0.357157450 0.567972340 0.798466650
0.317277670 0.911095120 0.429853830
0.474375510 0.673851840 0.331263510
0.614745800 0.666458820 0.534453600
0.283051820 0.857029820 0.470028890
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)
0.47201887 0.21536618 0.49391254
0.56953534 0.45166436 0.40307561
0.32275260 0.34950542 0.67660051
0.37527090 0.57889446 0.54312133
0.33343645 0.21503159 0.58176322
0.60613635 0.29705639 0.44490747
0.30001362 0.51230521 0.67283094
0.51138270 0.59724054 0.45246439
0.33473961 0.09686809 0.67146639
0.21863335 0.21170367 0.48688771
0.65918074 0.22873106 0.32437974
0.70536268 0.29931563 0.55625463
0.15501467 0.54242741 0.65932670
0.35715745 0.56797234 0.79846665
0.31727767 0.91109512 0.42985383
0.47437551 0.67385184 0.33126351
0.61474580 0.66645882 0.53445360
0.28305182 0.85702982 0.47002889
position of ions in cartesian coordinates (Angst):
4.72018870 2.15366180 4.93912540
5.69535340 4.51664360 4.03075610
3.22752600 3.49505420 6.76600510
3.75270900 5.78894460 5.43121330
3.33436450 2.15031590 5.81763220
6.06136350 2.97056390 4.44907470
3.00013620 5.12305210 6.72830940
5.11382700 5.97240540 4.52464390
3.34739610 0.96868090 6.71466390
2.18633350 2.11703670 4.86887710
6.59180740 2.28731060 3.24379740
7.05362680 2.99315630 5.56254630
1.55014670 5.42427410 6.59326700
3.57157450 5.67972340 7.98466650
3.17277670 9.11095120 4.29853830
4.74375510 6.73851840 3.31263510
6.14745800 6.66458820 5.34453600
2.83051820 8.57029820 4.70028890
--------------------------------------------------------------------------------------------------------
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 1336
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740590E+03 (-0.1428073E+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 = 1066.93580122
-Hartree energ DENC = -2858.46724764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04809084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02011783
eigenvalues EBANDS = -267.20256113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.05901911 eV
energy without entropy = 374.03890128 energy(sigma->0) = 374.05231317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3707654E+03 (-0.3581315E+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 = 1066.93580122
-Hartree energ DENC = -2858.46724764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04809084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147703
eigenvalues EBANDS = -637.94929093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29364851 eV
energy without entropy = 3.29217148 energy(sigma->0) = 3.29315617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000187E+03 (-0.9968885E+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 = 1066.93580122
-Hartree energ DENC = -2858.46724764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04809084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01449048
eigenvalues EBANDS = -737.98103317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72508028 eV
energy without entropy = -96.73957076 energy(sigma->0) = -96.72991044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4533372E+01 (-0.4522788E+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 = 1066.93580122
-Hartree energ DENC = -2858.46724764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04809084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01806485
eigenvalues EBANDS = -742.51797923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25845197 eV
energy without entropy = -101.27651681 energy(sigma->0) = -101.26447358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8897402E-01 (-0.8893349E-01)
number of electron 49.9999948 magnetization
augmentation part 2.7009810 magnetization
Broyden mixing:
rms(total) = 0.22695E+01 rms(broyden)= 0.22686E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -2858.46724764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04809084
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01770745
eigenvalues EBANDS = -742.60659584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34742598 eV
energy without entropy = -101.36513343 energy(sigma->0) = -101.35332847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8669641E+01 (-0.3098500E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1316941 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11896E+01
rms(prec ) = 0.13223E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -2960.47844816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89010370
PAW double counting = 3156.27757530 -3094.67093829
entropy T*S EENTRO = 0.01784934
eigenvalues EBANDS = -637.28487889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67778458 eV
energy without entropy = -92.69563393 energy(sigma->0) = -92.68373436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8674981E+00 (-0.1715252E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0462184 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1133 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -2986.78235179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06900185
PAW double counting = 4870.77369438 -4809.29137160
entropy T*S EENTRO = 0.01562006
eigenvalues EBANDS = -612.16583181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81028649 eV
energy without entropy = -91.82590655 energy(sigma->0) = -91.81549318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3756525E+00 (-0.5449160E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0649786 magnetization
Broyden mixing:
rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00
rms(prec ) = 0.22109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1943 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3002.40621107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37608996
PAW double counting = 5642.67561612 -5581.20579243
entropy T*S EENTRO = 0.01424892
eigenvalues EBANDS = -597.45953787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43463396 eV
energy without entropy = -91.44888288 energy(sigma->0) = -91.43938360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8083752E-01 (-0.1314170E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0671994 magnetization
Broyden mixing:
rms(total) = 0.42213E-01 rms(broyden)= 0.42192E-01
rms(prec ) = 0.84921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5752
2.4319 1.0967 1.0967 1.6752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3018.10600089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37876961
PAW double counting = 5943.06708821 -5881.65033587
entropy T*S EENTRO = 0.01422937
eigenvalues EBANDS = -582.62849929
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35379644 eV
energy without entropy = -91.36802582 energy(sigma->0) = -91.35853957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8176485E-02 (-0.4422947E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0565678 magnetization
Broyden mixing:
rms(total) = 0.30030E-01 rms(broyden)= 0.30018E-01
rms(prec ) = 0.52881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6415
2.4728 2.4728 0.9466 1.1577 1.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3027.87776229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76335882
PAW double counting = 5955.91335863 -5894.51175601
entropy T*S EENTRO = 0.01460182
eigenvalues EBANDS = -573.21837334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34561996 eV
energy without entropy = -91.36022178 energy(sigma->0) = -91.35048723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4391634E-02 (-0.1191774E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0635249 magnetization
Broyden mixing:
rms(total) = 0.13311E-01 rms(broyden)= 0.13303E-01
rms(prec ) = 0.29241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6545
2.7948 1.9295 1.9295 0.9504 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3029.11925058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67618481
PAW double counting = 5878.78731921 -5817.33993548
entropy T*S EENTRO = 0.01454270
eigenvalues EBANDS = -571.93982467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35001159 eV
energy without entropy = -91.36455429 energy(sigma->0) = -91.35485916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3192310E-02 (-0.2836878E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0640166 magnetization
Broyden mixing:
rms(total) = 0.10687E-01 rms(broyden)= 0.10686E-01
rms(prec ) = 0.18933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
3.5497 2.5365 2.0138 0.9871 0.9871 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3032.12891332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77403262
PAW double counting = 5893.88107050 -5832.43028439
entropy T*S EENTRO = 0.01450407
eigenvalues EBANDS = -569.03456578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35320390 eV
energy without entropy = -91.36770797 energy(sigma->0) = -91.35803859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3496199E-02 (-0.1254227E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0620155 magnetization
Broyden mixing:
rms(total) = 0.43932E-02 rms(broyden)= 0.43909E-02
rms(prec ) = 0.89292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
4.2414 2.5341 2.1503 1.4524 0.9463 1.0584 1.1680 1.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3033.67569025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78659048
PAW double counting = 5892.87595172 -5831.42550121
entropy T*S EENTRO = 0.01454861
eigenvalues EBANDS = -567.50355186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35670010 eV
energy without entropy = -91.37124871 energy(sigma->0) = -91.36154963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3424026E-02 (-0.7583919E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0613052 magnetization
Broyden mixing:
rms(total) = 0.36618E-02 rms(broyden)= 0.36590E-02
rms(prec ) = 0.58500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
5.3552 2.6420 2.2917 1.4712 0.9201 1.0837 1.0837 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.33791875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79390442
PAW double counting = 5899.62721147 -5838.17853916
entropy T*S EENTRO = 0.01459278
eigenvalues EBANDS = -566.85032729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36012412 eV
energy without entropy = -91.37471690 energy(sigma->0) = -91.36498838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1113117E-02 (-0.1276546E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0609654 magnetization
Broyden mixing:
rms(total) = 0.33303E-02 rms(broyden)= 0.33299E-02
rms(prec ) = 0.48188E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9628
6.1225 2.8048 2.3032 1.8974 0.9467 0.9467 1.1172 1.1172 1.1860 1.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.50139178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79786037
PAW double counting = 5901.14005920 -5839.69243430
entropy T*S EENTRO = 0.01457148
eigenvalues EBANDS = -566.69085463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36123724 eV
energy without entropy = -91.37580872 energy(sigma->0) = -91.36609440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1456723E-02 (-0.3399124E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0620250 magnetization
Broyden mixing:
rms(total) = 0.17255E-02 rms(broyden)= 0.17227E-02
rms(prec ) = 0.25441E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
6.9093 3.2503 2.5678 2.0036 1.2819 1.1582 1.1582 0.9485 0.9485 1.0431
1.0431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.37729319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78491544
PAW double counting = 5895.33233779 -5833.88224714
entropy T*S EENTRO = 0.01454221
eigenvalues EBANDS = -566.80590148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36269396 eV
energy without entropy = -91.37723618 energy(sigma->0) = -91.36754137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4400893E-03 (-0.6311497E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0621530 magnetization
Broyden mixing:
rms(total) = 0.13088E-02 rms(broyden)= 0.13084E-02
rms(prec ) = 0.16924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.0081 3.3823 2.5570 2.2196 1.6128 1.0432 1.0432 1.1330 1.1330 0.9534
0.9534 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.38193892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78435999
PAW double counting = 5895.61578651 -5834.16600807
entropy T*S EENTRO = 0.01455708
eigenvalues EBANDS = -566.80084305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36313405 eV
energy without entropy = -91.37769113 energy(sigma->0) = -91.36798641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2235479E-03 (-0.3668162E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0620222 magnetization
Broyden mixing:
rms(total) = 0.86403E-03 rms(broyden)= 0.86360E-03
rms(prec ) = 0.10692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0411
7.2852 4.1247 2.6331 2.4501 1.7856 0.9942 0.9942 1.1525 1.1525 1.0736
1.0736 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.35206615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78302385
PAW double counting = 5895.13370858 -5833.68394796
entropy T*S EENTRO = 0.01456056
eigenvalues EBANDS = -566.82958889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36335760 eV
energy without entropy = -91.37791816 energy(sigma->0) = -91.36821112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8415547E-04 (-0.9871369E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0618475 magnetization
Broyden mixing:
rms(total) = 0.42508E-03 rms(broyden)= 0.42489E-03
rms(prec ) = 0.55591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0460
7.5804 4.3667 2.7345 2.4240 1.9081 1.0369 1.0369 1.1858 1.1858 1.1371
1.1371 0.9522 0.9789 0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.36301953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78397422
PAW double counting = 5896.04697426 -5834.59757287
entropy T*S EENTRO = 0.01456203
eigenvalues EBANDS = -566.81931228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36344176 eV
energy without entropy = -91.37800378 energy(sigma->0) = -91.36829577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3262753E-04 (-0.5012385E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0617525 magnetization
Broyden mixing:
rms(total) = 0.18683E-03 rms(broyden)= 0.18660E-03
rms(prec ) = 0.25949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0756
7.8276 4.6779 2.7079 2.7079 2.0402 1.8696 1.0418 1.0418 1.1403 1.1403
1.0721 1.0721 0.9453 0.9453 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.36996260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78463952
PAW double counting = 5896.27551858 -5834.82621251
entropy T*S EENTRO = 0.01455885
eigenvalues EBANDS = -566.81296864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36347439 eV
energy without entropy = -91.37803324 energy(sigma->0) = -91.36832734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.1823962E-04 (-0.3731929E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0617753 magnetization
Broyden mixing:
rms(total) = 0.19527E-03 rms(broyden)= 0.19514E-03
rms(prec ) = 0.24189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0577
7.9655 4.8659 2.8172 2.8172 2.1822 1.8416 1.0621 1.0621 1.1325 1.1325
1.1145 1.1145 0.9152 0.9152 0.9926 0.9926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.36411068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78431292
PAW double counting = 5896.18057515 -5834.73116130
entropy T*S EENTRO = 0.01455700
eigenvalues EBANDS = -566.81861813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36349262 eV
energy without entropy = -91.37804963 energy(sigma->0) = -91.36834496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2457671E-05 (-0.5921975E-07)
number of electron 49.9999956 magnetization
augmentation part 2.0617753 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1066.93580122
-Hartree energ DENC = -3034.36419735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78432372
PAW double counting = 5896.19538225 -5834.74595131
entropy T*S EENTRO = 0.01455776
eigenvalues EBANDS = -566.81856256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36349508 eV
energy without entropy = -91.37805284 energy(sigma->0) = -91.36834767
--------------------------------------------------------------------------------------------------------
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 -79.7033 2 -79.7251 3 -79.7199 4 -79.7478 5 -93.1391
6 -93.1531 7 -93.1542 8 -93.1583 9 -39.6773 10 -39.6506
11 -39.6998 12 -39.6476 13 -39.6857 14 -39.6850 15 -40.3929
16 -39.7001 17 -39.6796 18 -40.3957
E-fermi : -5.7186 XC(G=0): -2.6023 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3214 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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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
13.683 -16.766 -0.039 -0.019 0.003 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.031 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.660 -0.017 0.049
-0.019 0.024 0.013 -10.255 0.065 -0.017 12.669 -0.086
0.003 -0.003 -0.037 0.065 -10.349 0.049 -0.086 12.795
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0.024 -0.031 -0.017 12.669 -0.086 0.023 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.576 0.140 0.126 0.062 -0.009 0.025 0.012 -0.002
0.135 0.126 2.260 -0.029 0.073 0.276 -0.018 0.051
0.066 0.062 -0.029 2.296 -0.124 -0.018 0.289 -0.088
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-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ 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 118.16949 1227.36106 -278.59686 -37.25538 -39.68830 -735.90660
Hartree 818.07773 1676.62418 539.65749 -32.97774 -24.84962 -474.98479
E(xc) -204.54483 -203.95727 -204.78280 0.05242 -0.09428 -0.67107
Local -1515.31379 -3461.77132 -850.05837 72.30539 60.81435 1185.06285
n-local 14.86836 14.18746 15.31645 -0.43384 0.31693 1.01346
augment 7.63508 6.96468 7.94278 0.00618 0.05226 0.79973
Kinetic 750.46406 730.21418 759.90365 -1.84764 3.37266 24.58765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1108491 -2.8439641 -3.0846040 -0.1506005 -0.0760037 -0.0987795
in kB -4.9841318 -4.5565348 -4.9420826 -0.2412886 -0.1217713 -0.1582623
external PRESSURE = -4.8275831 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.183E+03 0.582E+02 0.362E+02 -.198E+03 -.661E+02 -.994E+00 0.158E+02 0.782E+01 0.113E-03 -.226E-05 0.108E-03
-.127E+03 -.446E+02 0.162E+03 0.131E+03 0.464E+02 -.181E+03 -.410E+01 -.174E+01 0.182E+02 0.658E-04 0.199E-03 -.330E-03
0.821E+02 0.582E+02 -.189E+03 -.797E+02 -.641E+02 0.208E+03 -.244E+01 0.585E+01 -.192E+02 -.267E-04 0.388E-05 0.485E-03
0.878E+02 -.157E+03 0.159E+02 -.997E+02 0.167E+03 -.240E+02 0.120E+02 -.956E+01 0.801E+01 -.425E-04 0.285E-03 -.339E-05
0.114E+03 0.139E+03 -.184E+02 -.116E+03 -.141E+03 0.182E+02 0.250E+01 0.247E+01 0.245E+00 -.441E-03 0.274E-03 0.580E-03
-.166E+03 0.808E+02 0.403E+02 0.169E+03 -.820E+02 -.403E+02 -.343E+01 0.110E+01 0.657E-02 0.314E-03 0.525E-03 -.232E-03
0.106E+03 -.913E+02 -.131E+03 -.108E+03 0.930E+02 0.134E+03 0.167E+01 -.168E+01 -.213E+01 0.194E-03 -.226E-03 -.800E-04
-.760E+02 -.154E+03 0.587E+02 0.776E+02 0.157E+03 -.594E+02 -.163E+01 -.310E+01 0.763E+00 -.154E-03 -.218E-03 0.254E-04
0.911E+01 0.410E+02 -.309E+02 -.908E+01 -.435E+02 0.329E+02 -.305E-01 0.257E+01 -.194E+01 -.395E-04 -.417E-04 0.495E-04
0.452E+02 0.153E+02 0.268E+02 -.477E+02 -.154E+02 -.288E+02 0.243E+01 0.807E-01 0.202E+01 -.476E-04 -.396E-05 0.215E-04
-.291E+02 0.259E+02 0.397E+02 0.302E+02 -.273E+02 -.423E+02 -.115E+01 0.148E+01 0.262E+01 0.322E-04 -.477E-05 -.548E-04
-.453E+02 0.871E+01 -.282E+02 0.474E+02 -.868E+01 0.306E+02 -.209E+01 -.433E-01 -.234E+01 0.423E-04 0.258E-04 0.293E-04
0.507E+02 -.167E+02 -.879E+01 -.538E+02 0.173E+02 0.850E+01 0.311E+01 -.647E+00 0.293E+00 0.469E-05 -.494E-05 0.374E-04
-.621E+01 -.238E+02 -.487E+02 0.742E+01 0.249E+02 0.513E+02 -.122E+01 -.119E+01 -.269E+01 0.821E-05 0.116E-04 0.253E-04
0.380E+00 -.130E+02 0.202E+02 0.180E+01 0.165E+02 -.228E+02 -.225E+01 -.355E+01 0.266E+01 0.141E-04 -.402E-04 0.378E-04
0.311E+01 -.321E+02 0.428E+02 -.392E+01 0.338E+02 -.455E+02 0.822E+00 -.168E+01 0.266E+01 0.814E-05 0.129E-04 -.104E-04
-.390E+02 -.329E+02 -.185E+02 0.412E+02 0.344E+02 0.202E+02 -.219E+01 -.147E+01 -.174E+01 -.365E-04 0.326E-05 -.109E-06
0.215E+02 0.671E+01 -.422E+01 -.237E+02 -.102E+02 0.679E+01 0.226E+01 0.358E+01 -.264E+01 0.543E-04 0.166E-04 0.117E-04
-----------------------------------------------------------------------------------------------
-.327E+01 -.835E+01 -.126E+02 -.568E-13 0.480E-13 0.195E-13 0.325E+01 0.834E+01 0.126E+02 0.636E-04 0.815E-03 0.699E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72019 2.15366 4.93913 0.105626 0.042980 -0.039771
5.69535 4.51664 4.03076 -0.020801 0.013720 0.009057
3.22753 3.49505 6.76601 0.018672 -0.062832 -0.039399
3.75271 5.78894 5.43121 0.060878 0.021562 -0.078686
3.33436 2.15032 5.81763 -0.044908 0.036483 0.053956
6.06136 2.97056 4.44907 -0.041848 -0.065529 0.038943
3.00014 5.12305 6.72831 -0.035385 0.019989 0.053834
5.11383 5.97241 4.52464 -0.049614 -0.026009 0.049443
3.34740 0.96868 6.71466 0.004122 0.005356 0.020294
2.18633 2.11704 4.86888 -0.005008 -0.002334 0.004231
6.59181 2.28731 3.24380 -0.000927 -0.001440 -0.003879
7.05363 2.99316 5.56255 -0.010169 -0.011213 -0.008872
1.55015 5.42427 6.59327 -0.002784 -0.002695 0.005402
3.57157 5.67972 7.98467 -0.004974 -0.013243 -0.009826
3.17278 9.11095 4.29854 -0.068848 -0.094602 0.065012
4.74376 6.73852 3.31264 0.013798 0.028364 -0.031886
6.14746 6.66459 5.34454 0.019004 0.000311 -0.008916
2.83052 8.57030 4.70029 0.063167 0.111132 -0.078935
-----------------------------------------------------------------------------------
total drift: -0.021762 -0.014179 0.020985
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3634950825 eV
energy without entropy= -91.3780528416 energy(sigma->0) = -91.36834767
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.235 2.976 0.005 4.216
5 0.673 0.955 0.305 1.933
6 0.671 0.955 0.306 1.932
7 0.673 0.957 0.307 1.937
8 0.673 0.955 0.305 1.933
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
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): 157.546
User time (sec): 156.766
System time (sec): 0.780
Elapsed time (sec): 157.732
Maximum memory used (kb): 887248.
Average memory used (kb): N/A
Minor page faults: 180420
Major page faults: 0
Voluntary context switches: 2288