./iterations/neb0_image09_iter81_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 00:15:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.213 0.495- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.328 0.355 0.676- 5 1.65 7 1.65
4 0.369 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.681- 5 1.49
10 0.218 0.209 0.495- 5 1.49
11 0.659 0.233 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.576 0.794- 7 1.49
15 0.324 0.879 0.414- 18 0.76
16 0.476 0.679 0.330- 8 1.48
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.76
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)
0.472475510 0.213439250 0.494865020
0.559746810 0.451895990 0.401575830
0.328483860 0.354662890 0.675531510
0.368592570 0.584755780 0.538085000
0.335954530 0.216499130 0.586499830
0.603126940 0.299325970 0.444973210
0.296737210 0.516097000 0.669410670
0.506888600 0.599315790 0.450968090
0.339766080 0.102039100 0.681034920
0.218370510 0.209295140 0.495318290
0.659071550 0.232512090 0.324952860
0.701708420 0.305700080 0.556637410
0.150434140 0.538055920 0.655903150
0.351295910 0.576020670 0.793999590
0.323539830 0.878582470 0.413524560
0.475611650 0.678765130 0.329812090
0.611460760 0.663641110 0.535744900
0.306821290 0.851914410 0.482221070
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)
0.47247551 0.21343925 0.49486502
0.55974681 0.45189599 0.40157583
0.32848386 0.35466289 0.67553151
0.36859257 0.58475578 0.53808500
0.33595453 0.21649913 0.58649983
0.60312694 0.29932597 0.44497321
0.29673721 0.51609700 0.66941067
0.50688860 0.59931579 0.45096809
0.33976608 0.10203910 0.68103492
0.21837051 0.20929514 0.49531829
0.65907155 0.23251209 0.32495286
0.70170842 0.30570008 0.55663741
0.15043414 0.53805592 0.65590315
0.35129591 0.57602067 0.79399959
0.32353983 0.87858247 0.41352456
0.47561165 0.67876513 0.32981209
0.61146076 0.66364111 0.53574490
0.30682129 0.85191441 0.48222107
position of ions in cartesian coordinates (Angst):
4.72475510 2.13439250 4.94865020
5.59746810 4.51895990 4.01575830
3.28483860 3.54662890 6.75531510
3.68592570 5.84755780 5.38085000
3.35954530 2.16499130 5.86499830
6.03126940 2.99325970 4.44973210
2.96737210 5.16097000 6.69410670
5.06888600 5.99315790 4.50968090
3.39766080 1.02039100 6.81034920
2.18370510 2.09295140 4.95318290
6.59071550 2.32512090 3.24952860
7.01708420 3.05700080 5.56637410
1.50434140 5.38055920 6.55903150
3.51295910 5.76020670 7.93999590
3.23539830 8.78582470 4.13524560
4.75611650 6.78765130 3.29812090
6.11460760 6.63641110 5.35744900
3.06821290 8.51914410 4.82221070
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (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) : 0.3747414E+03 (-0.1428090E+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 = 1079.67628343
-Hartree energ DENC = -2871.03282321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09153794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736510
eigenvalues EBANDS = -266.73582655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.74135470 eV
energy without entropy = 374.72398960 energy(sigma->0) = 374.73556633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721958E+03 (-0.3598195E+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 = 1079.67628343
-Hartree energ DENC = -2871.03282321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09153794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00528368
eigenvalues EBANDS = -638.91953255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.54556729 eV
energy without entropy = 2.54028361 energy(sigma->0) = 2.54380606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923455E+02 (-0.9889605E+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 = 1079.67628343
-Hartree energ DENC = -2871.03282321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09153794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445810
eigenvalues EBANDS = -738.16325690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68898265 eV
energy without entropy = -96.70344075 energy(sigma->0) = -96.69380202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4539424E+01 (-0.4530133E+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 = 1079.67628343
-Hartree energ DENC = -2871.03282321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09153794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01860199
eigenvalues EBANDS = -742.70682510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22840695 eV
energy without entropy = -101.24700895 energy(sigma->0) = -101.23460762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8991200E-01 (-0.8987329E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6985226 magnetization
Broyden mixing:
rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01
rms(prec ) = 0.27719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -2871.03282321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09153794
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01827587
eigenvalues EBANDS = -742.79641097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31831895 eV
energy without entropy = -101.33659482 energy(sigma->0) = -101.32441091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8652539E+01 (-0.3085104E+01)
number of electron 49.9999978 magnetization
augmentation part 2.1305664 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -2973.00574783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91762514
PAW double counting = 3156.72647906 -3095.11700950
entropy T*S EENTRO = 0.01692252
eigenvalues EBANDS = -637.51548446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66578044 eV
energy without entropy = -92.68270296 energy(sigma->0) = -92.67142128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8655075E+00 (-0.1715955E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0441983 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47972E+00
rms(prec ) = 0.58387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1141 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -2999.47956363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09579330
PAW double counting = 4875.32262982 -4813.83896134
entropy T*S EENTRO = 0.01509550
eigenvalues EBANDS = -612.22670119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80027292 eV
energy without entropy = -91.81536842 energy(sigma->0) = -91.80530476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3770698E+00 (-0.5443248E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0633305 magnetization
Broyden mixing:
rms(total) = 0.16304E+00 rms(broyden)= 0.16303E+00
rms(prec ) = 0.22257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1948 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3015.14442150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39551768
PAW double counting = 5645.71245777 -5584.23941819
entropy T*S EENTRO = 0.01397152
eigenvalues EBANDS = -597.47274500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42320310 eV
energy without entropy = -91.43717462 energy(sigma->0) = -91.42786027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8279002E-01 (-0.1311352E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0655244 magnetization
Broyden mixing:
rms(total) = 0.42364E-01 rms(broyden)= 0.42343E-01
rms(prec ) = 0.86048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.4443 1.0970 1.0970 1.6929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3030.98808124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39922432
PAW double counting = 5947.85631979 -5886.43618593
entropy T*S EENTRO = 0.01394147
eigenvalues EBANDS = -582.49706612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34041308 eV
energy without entropy = -91.35435454 energy(sigma->0) = -91.34506023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8982371E-02 (-0.4596005E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0547985 magnetization
Broyden mixing:
rms(total) = 0.30458E-01 rms(broyden)= 0.30446E-01
rms(prec ) = 0.53607E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
2.4952 2.4952 0.9534 1.1638 1.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3041.03546064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79163494
PAW double counting = 5961.05708534 -5899.65197347
entropy T*S EENTRO = 0.01425463
eigenvalues EBANDS = -572.81840612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33143071 eV
energy without entropy = -91.34568533 energy(sigma->0) = -91.33618225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4547700E-02 (-0.1343560E-02)
number of electron 49.9999978 magnetization
augmentation part 2.0623540 magnetization
Broyden mixing:
rms(total) = 0.14838E-01 rms(broyden)= 0.14830E-01
rms(prec ) = 0.30231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6730
2.8237 1.9741 1.9741 0.9503 1.1579 1.1579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3042.23209164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69169361
PAW double counting = 5876.81832086 -5815.36468823
entropy T*S EENTRO = 0.01418883
eigenvalues EBANDS = -571.57483647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33597841 eV
energy without entropy = -91.35016723 energy(sigma->0) = -91.34070802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2929443E-02 (-0.3043440E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0625827 magnetization
Broyden mixing:
rms(total) = 0.11338E-01 rms(broyden)= 0.11338E-01
rms(prec ) = 0.19477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
3.6782 2.5650 2.0105 0.9721 1.0288 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3045.32154055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79569167
PAW double counting = 5896.70279775 -5835.24703837
entropy T*S EENTRO = 0.01414922
eigenvalues EBANDS = -568.59440220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33890785 eV
energy without entropy = -91.35305707 energy(sigma->0) = -91.34362426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3848559E-02 (-0.1608108E-03)
number of electron 49.9999978 magnetization
augmentation part 2.0598796 magnetization
Broyden mixing:
rms(total) = 0.44644E-02 rms(broyden)= 0.44607E-02
rms(prec ) = 0.88241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8719
4.4075 2.5240 2.2213 1.5076 0.9563 1.0408 1.1587 1.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3046.94014444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81131385
PAW double counting = 5897.50793555 -5836.05364287
entropy T*S EENTRO = 0.01420179
eigenvalues EBANDS = -566.99385491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34275641 eV
energy without entropy = -91.35695820 energy(sigma->0) = -91.34749034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3488588E-02 (-0.6283920E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0596929 magnetization
Broyden mixing:
rms(total) = 0.33098E-02 rms(broyden)= 0.33077E-02
rms(prec ) = 0.53992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
5.5181 2.6430 2.3986 1.5805 0.9105 1.0665 1.0665 1.0793 1.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.53920093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81745747
PAW double counting = 5904.08213474 -5842.62855357
entropy T*S EENTRO = 0.01423960
eigenvalues EBANDS = -566.40375692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34624500 eV
energy without entropy = -91.36048459 energy(sigma->0) = -91.35099153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1356466E-02 (-0.1347126E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0591777 magnetization
Broyden mixing:
rms(total) = 0.35176E-02 rms(broyden)= 0.35172E-02
rms(prec ) = 0.48637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9765
6.0959 2.7444 2.2908 1.9292 1.2538 1.2538 0.9575 0.9575 1.1412 1.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.74451792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82266086
PAW double counting = 5905.69548800 -5844.24372732
entropy T*S EENTRO = 0.01422330
eigenvalues EBANDS = -566.20316301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34760146 eV
energy without entropy = -91.36182476 energy(sigma->0) = -91.35234256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1338073E-02 (-0.3899008E-04)
number of electron 49.9999978 magnetization
augmentation part 2.0604443 magnetization
Broyden mixing:
rms(total) = 0.22013E-02 rms(broyden)= 0.21986E-02
rms(prec ) = 0.30004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0094
6.8971 3.2177 2.5447 1.9821 1.1516 1.1516 1.1589 0.9580 0.9580 1.0417
1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.54725514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80622763
PAW double counting = 5897.04184969 -5835.58694824
entropy T*S EENTRO = 0.01418910
eigenvalues EBANDS = -566.38843720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34893954 eV
energy without entropy = -91.36312864 energy(sigma->0) = -91.35366924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2514944E-03 (-0.5579266E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0603434 magnetization
Broyden mixing:
rms(total) = 0.13261E-02 rms(broyden)= 0.13258E-02
rms(prec ) = 0.17362E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9505
6.9857 3.2625 2.5094 2.1609 1.0488 1.0488 1.3904 1.1327 1.1327 0.9290
0.9290 0.8762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.58048371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80777805
PAW double counting = 5899.20292049 -5837.74894670
entropy T*S EENTRO = 0.01421025
eigenvalues EBANDS = -566.35610405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34919103 eV
energy without entropy = -91.36340128 energy(sigma->0) = -91.35392778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2326491E-03 (-0.4792945E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0603580 magnetization
Broyden mixing:
rms(total) = 0.11847E-02 rms(broyden)= 0.11842E-02
rms(prec ) = 0.14821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0172
7.3117 4.0230 2.4897 2.4897 1.8081 1.1417 1.1417 1.0588 1.0588 0.9205
0.9205 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.53031517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80516144
PAW double counting = 5898.36849414 -5836.91407209
entropy T*S EENTRO = 0.01421655
eigenvalues EBANDS = -566.40434318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34942368 eV
energy without entropy = -91.36364023 energy(sigma->0) = -91.35416253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1146909E-03 (-0.1276174E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0601553 magnetization
Broyden mixing:
rms(total) = 0.52924E-03 rms(broyden)= 0.52908E-03
rms(prec ) = 0.68350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0136
7.5961 4.2910 2.6916 2.4329 1.9104 1.0027 1.0027 1.1596 1.1596 1.0320
1.0320 0.9408 0.9692 0.9692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.54405546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80655130
PAW double counting = 5899.45204863 -5837.99810260
entropy T*S EENTRO = 0.01421546
eigenvalues EBANDS = -566.39163033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34953837 eV
energy without entropy = -91.36375383 energy(sigma->0) = -91.35427686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3781682E-04 (-0.1034169E-05)
number of electron 49.9999978 magnetization
augmentation part 2.0599957 magnetization
Broyden mixing:
rms(total) = 0.20768E-03 rms(broyden)= 0.20695E-03
rms(prec ) = 0.29397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0467
7.8054 4.6076 2.7377 2.7377 1.8967 1.8967 0.9891 0.9891 1.1298 1.1298
1.0424 1.0424 0.9092 0.9092 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.55715687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80755219
PAW double counting = 5899.89341497 -5838.43964368
entropy T*S EENTRO = 0.01421042
eigenvalues EBANDS = -566.37938785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34957619 eV
energy without entropy = -91.36378661 energy(sigma->0) = -91.35431299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2342028E-04 (-0.4242817E-06)
number of electron 49.9999978 magnetization
augmentation part 2.0600188 magnetization
Broyden mixing:
rms(total) = 0.24666E-03 rms(broyden)= 0.24660E-03
rms(prec ) = 0.30618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0248
7.9224 4.9169 2.8695 2.7262 2.1659 1.8650 0.9842 0.9842 1.1560 1.1560
1.0534 1.0534 0.9070 0.9070 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.54835387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80704919
PAW double counting = 5899.84058552 -5838.38668434
entropy T*S EENTRO = 0.01420975
eigenvalues EBANDS = -566.38784049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34959961 eV
energy without entropy = -91.36380936 energy(sigma->0) = -91.35433619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2954141E-05 (-0.7109713E-07)
number of electron 49.9999978 magnetization
augmentation part 2.0600188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.67628343
-Hartree energ DENC = -3047.55042153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80718117
PAW double counting = 5899.87204544 -5838.41814025
entropy T*S EENTRO = 0.01421058
eigenvalues EBANDS = -566.38591260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34960256 eV
energy without entropy = -91.36381314 energy(sigma->0) = -91.35433942
--------------------------------------------------------------------------------------------------------
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 -79.6763 2 -79.6954 3 -79.7413 4 -79.7287 5 -93.1427
6 -93.1217 7 -93.1801 8 -93.1202 9 -39.6864 10 -39.6544
11 -39.6887 12 -39.6352 13 -39.7289 14 -39.7226 15 -40.3545
16 -39.6745 17 -39.6521 18 -40.3640
E-fermi : -5.7249 XC(G=0): -2.5952 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3218 2.00000
2 -23.7946 2.00000
3 -23.7888 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
13.678 -16.759 -0.042 -0.020 0.002 0.053 0.025 -0.003
-16.759 20.564 0.054 0.025 -0.003 -0.068 -0.032 0.004
-0.042 0.054 -10.246 0.013 -0.037 12.656 -0.017 0.049
-0.020 0.025 0.013 -10.252 0.066 -0.017 12.665 -0.088
0.002 -0.003 -0.037 0.066 -10.340 0.049 -0.088 12.781
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0.025 -0.032 -0.017 12.665 -0.088 0.023 -15.564 0.118
-0.003 0.004 0.049 -0.088 12.781 -0.066 0.118 -15.720
total augmentation occupancy for first ion, spin component: 1
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0.148 0.137 2.265 -0.029 0.073 0.279 -0.018 0.050
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-0.003 -0.002 0.050 -0.089 0.409 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 80.14193 1255.17079 -255.63856 -78.44000 -63.07618 -727.44555
Hartree 788.77972 1704.33783 554.42876 -58.05593 -42.07543 -471.00034
E(xc) -204.62369 -204.02655 -204.69440 -0.05067 -0.09822 -0.63526
Local -1449.61857 -3519.71854 -883.87995 135.58767 101.57003 1173.79871
n-local 15.37950 14.45487 14.93234 -0.03823 0.19092 0.71981
augment 7.61300 6.96881 7.88662 0.04592 0.07434 0.78358
Kinetic 752.03079 732.66532 756.22636 0.86626 3.51800 23.58153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7642685 -2.6144197 -3.2057668 -0.0849773 0.1034549 -0.1975109
in kB -4.4288484 -4.1887640 -5.1362070 -0.1361487 0.1657531 -0.3164475
external PRESSURE = -4.5846064 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
-----------------------------------------------------------------------------------------------
-.355E+02 0.189E+03 0.579E+02 0.364E+02 -.206E+03 -.661E+02 -.102E+01 0.173E+02 0.819E+01 0.639E-04 0.216E-03 0.234E-03
-.118E+03 -.404E+02 0.168E+03 0.120E+03 0.412E+02 -.186E+03 -.169E+01 -.849E+00 0.185E+02 0.174E-03 0.198E-03 -.547E-03
0.720E+02 0.534E+02 -.190E+03 -.672E+02 -.580E+02 0.209E+03 -.477E+01 0.462E+01 -.187E+02 0.881E-05 -.339E-04 0.714E-03
0.969E+02 -.156E+03 0.203E+02 -.110E+03 0.167E+03 -.289E+02 0.133E+02 -.104E+02 0.880E+01 -.375E-04 0.158E-03 0.467E-04
0.113E+03 0.141E+03 -.254E+02 -.116E+03 -.143E+03 0.254E+02 0.259E+01 0.222E+01 -.525E-01 -.690E-03 0.547E-03 0.925E-03
-.169E+03 0.765E+02 0.414E+02 0.172E+03 -.776E+02 -.412E+02 -.325E+01 0.116E+01 -.194E+00 0.481E-03 0.976E-03 -.411E-03
0.111E+03 -.890E+02 -.129E+03 -.112E+03 0.906E+02 0.132E+03 0.186E+01 -.164E+01 -.231E+01 0.179E-03 -.596E-03 0.119E-03
-.820E+02 -.153E+03 0.586E+02 0.836E+02 0.155E+03 -.591E+02 -.153E+01 -.284E+01 0.485E+00 0.124E-03 -.460E-03 -.190E-03
0.831E+01 0.402E+02 -.325E+02 -.822E+01 -.427E+02 0.346E+02 -.853E-01 0.247E+01 -.204E+01 -.557E-04 -.248E-04 0.693E-04
0.458E+02 0.168E+02 0.250E+02 -.483E+02 -.170E+02 -.269E+02 0.249E+01 0.165E+00 0.194E+01 -.682E-04 0.111E-04 0.381E-04
-.300E+02 0.253E+02 0.395E+02 0.312E+02 -.267E+02 -.421E+02 -.121E+01 0.145E+01 0.262E+01 0.508E-04 0.202E-04 -.752E-04
-.459E+02 0.732E+01 -.283E+02 0.480E+02 -.718E+01 0.306E+02 -.208E+01 -.122E+00 -.235E+01 0.615E-04 0.519E-04 0.314E-04
0.515E+02 -.144E+02 -.863E+01 -.547E+02 0.149E+02 0.834E+01 0.315E+01 -.473E+00 0.295E+00 -.135E-04 -.291E-04 0.489E-04
-.509E+01 -.248E+02 -.485E+02 0.626E+01 0.261E+02 0.512E+02 -.117E+01 -.128E+01 -.268E+01 0.940E-05 -.909E-05 0.425E-04
0.526E+01 -.127E+02 0.286E+02 -.422E+01 0.145E+02 -.330E+02 -.109E+01 -.174E+01 0.454E+01 0.280E-04 -.118E-04 0.407E-04
0.834E+00 -.322E+02 0.430E+02 -.150E+01 0.339E+02 -.456E+02 0.695E+00 -.173E+01 0.264E+01 0.290E-04 0.951E-05 -.366E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.332E+02 0.211E+02 -.220E+01 -.136E+01 -.178E+01 -.918E-05 -.532E-05 -.704E-05
0.162E+02 -.404E+01 -.128E+02 -.173E+02 0.234E+01 0.171E+02 0.112E+01 0.178E+01 -.453E+01 0.427E-04 0.171E-04 -.806E-05
-----------------------------------------------------------------------------------------------
-.509E+01 -.870E+01 -.134E+02 0.000E+00 -.320E-13 -.391E-13 0.507E+01 0.867E+01 0.134E+02 0.378E-03 0.104E-02 0.103E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72476 2.13439 4.94865 -0.079109 -0.034292 0.034737
5.59747 4.51896 4.01576 0.067102 -0.050086 -0.011886
3.28484 3.54663 6.75532 -0.010759 0.060683 0.026508
3.68593 5.84756 5.38085 -0.139629 -0.056348 0.174991
3.35955 2.16499 5.86500 0.024031 -0.065853 -0.054648
6.03127 2.99326 4.44973 0.005760 0.036960 -0.014840
2.96737 5.16097 6.69411 0.051453 -0.018856 -0.074906
5.06889 5.99316 4.50968 0.071593 0.018942 -0.051717
3.39766 1.02039 6.81035 0.009900 0.008987 0.004141
2.18371 2.09295 4.95318 -0.000138 -0.001613 0.002059
6.59072 2.32512 3.24953 -0.003676 -0.015791 -0.003441
7.01708 3.05700 5.56637 0.020628 0.020594 -0.009296
1.50434 5.38056 6.55903 -0.019520 0.011267 -0.003021
3.51296 5.76021 7.94000 0.003835 0.009301 0.010533
3.23540 8.78582 4.13525 -0.046614 0.000299 0.146071
4.75612 6.78765 3.29812 0.033319 -0.008089 -0.012395
6.11461 6.63641 5.35745 -0.001221 -0.005085 -0.017112
3.06821 8.51914 4.82221 0.013047 0.088982 -0.145777
-----------------------------------------------------------------------------------
total drift: -0.019089 -0.024693 -0.009468
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3496025609 eV
energy without entropy= -91.3638131369 energy(sigma->0) = -91.35433942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.971 0.005 4.213
4 1.236 2.974 0.005 4.215
5 0.672 0.955 0.305 1.932
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.304 1.932
8 0.673 0.959 0.308 1.939
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 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.440
User time (sec): 157.600
System time (sec): 0.840
Elapsed time (sec): 158.620
Maximum memory used (kb): 895320.
Average memory used (kb): N/A
Minor page faults: 170059
Major page faults: 0
Voluntary context switches: 2297