./iterations/neb0_image09_iter70_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 2024.09.29 23:44:38
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 1.65
3 0.329 0.355 0.675- 5 1.64 7 1.65
4 0.368 0.585 0.538- 8 1.64 7 1.65
5 0.336 0.216 0.587- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
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 1.49 17 1.49 4 1.64 2 1.64
9 0.340 0.102 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.306 0.557- 6 1.49
13 0.150 0.538 0.655- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.414- 18 0.75
16 0.476 0.678 0.329- 8 1.49
17 0.611 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 15 0.75
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)
0.472457910 0.212943570 0.494676830
0.559780490 0.451687490 0.402082210
0.328931790 0.354858640 0.674656640
0.368367130 0.585257550 0.538244330
0.336153700 0.216380820 0.586556540
0.603044720 0.298861240 0.445082620
0.296542610 0.516242020 0.669468250
0.506551280 0.599022000 0.451201860
0.340055780 0.102485490 0.681503920
0.218422530 0.209065280 0.496022950
0.658850290 0.232193100 0.324805650
0.701805790 0.306435560 0.556504910
0.150308720 0.538209420 0.655486730
0.351302640 0.576628570 0.793797990
0.323518360 0.877958670 0.413595400
0.475905550 0.678405060 0.329479820
0.610830400 0.663668210 0.536036250
0.307256490 0.852215250 0.481855070
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)
0.47245791 0.21294357 0.49467683
0.55978049 0.45168749 0.40208221
0.32893179 0.35485864 0.67465664
0.36836713 0.58525755 0.53824433
0.33615370 0.21638082 0.58655654
0.60304472 0.29886124 0.44508262
0.29654261 0.51624202 0.66946825
0.50655128 0.59902200 0.45120186
0.34005578 0.10248549 0.68150392
0.21842253 0.20906528 0.49602295
0.65885029 0.23219310 0.32480565
0.70180579 0.30643556 0.55650491
0.15030872 0.53820942 0.65548673
0.35130264 0.57662857 0.79379799
0.32351836 0.87795867 0.41359540
0.47590555 0.67840506 0.32947982
0.61083040 0.66366821 0.53603625
0.30725649 0.85221525 0.48185507
position of ions in cartesian coordinates (Angst):
4.72457910 2.12943570 4.94676830
5.59780490 4.51687490 4.02082210
3.28931790 3.54858640 6.74656640
3.68367130 5.85257550 5.38244330
3.36153700 2.16380820 5.86556540
6.03044720 2.98861240 4.45082620
2.96542610 5.16242020 6.69468250
5.06551280 5.99022000 4.51201860
3.40055780 1.02485490 6.81503920
2.18422530 2.09065280 4.96022950
6.58850290 2.32193100 3.24805650
7.01805790 3.06435560 5.56504910
1.50308720 5.38209420 6.55486730
3.51302640 5.76628570 7.93797990
3.23518360 8.77958670 4.13595400
4.75905550 6.78405060 3.29479820
6.10830400 6.63668210 5.36036250
3.07256490 8.52215250 4.81855070
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4068 (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) : 0.3749627E+03 (-0.1428288E+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 = 1081.53655690
-Hartree energ DENC = -2872.51199742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10741303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01692366
eigenvalues EBANDS = -266.91102244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.96269173 eV
energy without entropy = 374.94576807 energy(sigma->0) = 374.95705051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723962E+03 (-0.3600178E+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 = 1081.53655690
-Hartree energ DENC = -2872.51199742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10741303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530561
eigenvalues EBANDS = -639.29556218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.56653393 eV
energy without entropy = 2.56122833 energy(sigma->0) = 2.56476540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9934253E+02 (-0.9900633E+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 = 1081.53655690
-Hartree energ DENC = -2872.51199742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10741303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01426787
eigenvalues EBANDS = -738.64705601
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77599763 eV
energy without entropy = -96.79026550 energy(sigma->0) = -96.78075359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4479222E+01 (-0.4470048E+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 = 1081.53655690
-Hartree energ DENC = -2872.51199742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10741303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01818339
eigenvalues EBANDS = -743.13019366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25521976 eV
energy without entropy = -101.27340316 energy(sigma->0) = -101.26128089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8873803E-01 (-0.8869941E-01)
number of electron 49.9999973 magnetization
augmentation part 2.6999531 magnetization
Broyden mixing:
rms(total) = 0.22724E+01 rms(broyden)= 0.22715E+01
rms(prec ) = 0.27757E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -2872.51199742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10741303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01787327
eigenvalues EBANDS = -743.21862157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34395780 eV
energy without entropy = -101.36183107 energy(sigma->0) = -101.34991555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8671852E+01 (-0.3087166E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1320346 magnetization
Broyden mixing:
rms(total) = 0.11918E+01 rms(broyden)= 0.11915E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1912
1.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -2974.58611761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94132459
PAW double counting = 3159.81402735 -3098.20690385
entropy T*S EENTRO = 0.01654757
eigenvalues EBANDS = -637.82269226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67210611 eV
energy without entropy = -92.68865368 energy(sigma->0) = -92.67762197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8717665E+00 (-0.1726948E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0455330 magnetization
Broyden mixing:
rms(total) = 0.47978E+00 rms(broyden)= 0.47971E+00
rms(prec ) = 0.58394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1139 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3001.18113954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.12945086
PAW double counting = 4883.85801647 -4822.37846432
entropy T*S EENTRO = 0.01480183
eigenvalues EBANDS = -612.41471306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80033966 eV
energy without entropy = -91.81514149 energy(sigma->0) = -91.80527360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3780889E+00 (-0.5433683E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0644375 magnetization
Broyden mixing:
rms(total) = 0.16311E+00 rms(broyden)= 0.16310E+00
rms(prec ) = 0.22266E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
2.1957 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3016.87471316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43145158
PAW double counting = 5654.80682921 -5593.33899667
entropy T*S EENTRO = 0.01373295
eigenvalues EBANDS = -597.63226271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42225071 eV
energy without entropy = -91.43598366 energy(sigma->0) = -91.42682836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8288142E-01 (-0.1320730E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0668784 magnetization
Broyden mixing:
rms(total) = 0.42432E-01 rms(broyden)= 0.42411E-01
rms(prec ) = 0.86186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5867
2.4457 1.0982 1.0982 1.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3032.70492473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43489016
PAW double counting = 5958.15668090 -5896.74135465
entropy T*S EENTRO = 0.01368797
eigenvalues EBANDS = -582.67005703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33936928 eV
energy without entropy = -91.35305726 energy(sigma->0) = -91.34393194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8962134E-02 (-0.4687189E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0559531 magnetization
Broyden mixing:
rms(total) = 0.30725E-01 rms(broyden)= 0.30713E-01
rms(prec ) = 0.53811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.4944 2.4944 0.9529 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3042.83383594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82975625
PAW double counting = 5971.04748143 -5909.64768202
entropy T*S EENTRO = 0.01397955
eigenvalues EBANDS = -572.91181452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33040715 eV
energy without entropy = -91.34438671 energy(sigma->0) = -91.33506700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4544776E-02 (-0.1411087E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0637395 magnetization
Broyden mixing:
rms(total) = 0.15094E-01 rms(broyden)= 0.15086E-01
rms(prec ) = 0.30426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
2.8170 1.9632 1.9632 0.9489 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3043.95678850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72621068
PAW double counting = 5886.67265203 -5825.22367087
entropy T*S EENTRO = 0.01392524
eigenvalues EBANDS = -571.73898860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33495193 eV
energy without entropy = -91.34887717 energy(sigma->0) = -91.33959367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2866995E-02 (-0.3039743E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0640147 magnetization
Broyden mixing:
rms(total) = 0.11665E-01 rms(broyden)= 0.11664E-01
rms(prec ) = 0.19823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7947
3.6820 2.5589 2.0214 0.9702 1.0260 1.1520 1.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3047.02161609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82946529
PAW double counting = 5906.29270635 -5844.84179326
entropy T*S EENTRO = 0.01388734
eigenvalues EBANDS = -568.78217664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33781892 eV
energy without entropy = -91.35170626 energy(sigma->0) = -91.34244803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3902237E-02 (-0.1863347E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0609734 magnetization
Broyden mixing:
rms(total) = 0.44788E-02 rms(broyden)= 0.44741E-02
rms(prec ) = 0.88091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8645
4.4222 2.5283 2.2173 1.4525 0.9648 1.0255 1.1529 1.1529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3048.73463653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84975945
PAW double counting = 5908.83050092 -5847.38172938
entropy T*S EENTRO = 0.01393896
eigenvalues EBANDS = -567.09126269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34172116 eV
energy without entropy = -91.35566012 energy(sigma->0) = -91.34636748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3339284E-02 (-0.5511934E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0609736 magnetization
Broyden mixing:
rms(total) = 0.30936E-02 rms(broyden)= 0.30919E-02
rms(prec ) = 0.52579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9451
5.6057 2.6775 2.3916 1.6052 0.9156 1.0732 1.0732 1.0822 1.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.27096946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85354410
PAW double counting = 5914.16077121 -5852.71215068
entropy T*S EENTRO = 0.01397985
eigenvalues EBANDS = -566.56194356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34506044 eV
energy without entropy = -91.35904029 energy(sigma->0) = -91.34972039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1588142E-02 (-0.1427991E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0605163 magnetization
Broyden mixing:
rms(total) = 0.32855E-02 rms(broyden)= 0.32851E-02
rms(prec ) = 0.45891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9840
6.1591 2.7451 2.2482 2.0578 1.2120 1.2120 0.9607 0.9607 1.1423 1.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.48959151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85791961
PAW double counting = 5915.53852496 -5854.09173934
entropy T*S EENTRO = 0.01396565
eigenvalues EBANDS = -566.34743606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34664859 eV
energy without entropy = -91.36061424 energy(sigma->0) = -91.35130380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1283802E-02 (-0.3438579E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0617782 magnetization
Broyden mixing:
rms(total) = 0.19797E-02 rms(broyden)= 0.19774E-02
rms(prec ) = 0.27214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0135
6.8964 3.2306 2.5258 1.9980 1.1556 1.1556 1.2341 0.9517 0.9517 1.0244
1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.27614164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84100814
PAW double counting = 5907.21461520 -5845.76456457
entropy T*S EENTRO = 0.01393571
eigenvalues EBANDS = -566.54849332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34793239 eV
energy without entropy = -91.36186810 energy(sigma->0) = -91.35257763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2616575E-03 (-0.3946679E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0616361 magnetization
Broyden mixing:
rms(total) = 0.13128E-02 rms(broyden)= 0.13126E-02
rms(prec ) = 0.17167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
7.0405 3.3271 2.5304 2.1728 1.5143 1.1245 1.1245 1.1312 1.1312 0.9327
0.9327 0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.32007652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84336565
PAW double counting = 5909.08066978 -5847.63153841
entropy T*S EENTRO = 0.01395412
eigenvalues EBANDS = -566.50627676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34819405 eV
energy without entropy = -91.36214817 energy(sigma->0) = -91.35284542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2378113E-03 (-0.5114853E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0614993 magnetization
Broyden mixing:
rms(total) = 0.10395E-02 rms(broyden)= 0.10388E-02
rms(prec ) = 0.13202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0285
7.3029 4.0957 2.5105 2.5105 1.8102 1.1409 1.1409 1.0651 1.0651 0.9147
0.9147 0.9494 0.9494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.29032240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84213570
PAW double counting = 5908.94873149 -5847.49948656
entropy T*S EENTRO = 0.01396596
eigenvalues EBANDS = -566.53516414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34843186 eV
energy without entropy = -91.36239782 energy(sigma->0) = -91.35308718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8346149E-04 (-0.8341468E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613974 magnetization
Broyden mixing:
rms(total) = 0.49549E-03 rms(broyden)= 0.49540E-03
rms(prec ) = 0.64115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
7.5998 4.2738 2.6807 2.3815 1.9107 1.0615 1.0615 1.1629 1.1629 1.0974
1.0974 0.9330 0.9360 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.28846076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84244281
PAW double counting = 5909.44014114 -5847.99114112
entropy T*S EENTRO = 0.01395898
eigenvalues EBANDS = -566.53716446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34851532 eV
energy without entropy = -91.36247430 energy(sigma->0) = -91.35316831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3334719E-04 (-0.1386027E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0612927 magnetization
Broyden mixing:
rms(total) = 0.33849E-03 rms(broyden)= 0.33785E-03
rms(prec ) = 0.44809E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0412
7.7641 4.6540 2.7140 2.5989 1.7550 1.7550 0.9988 0.9988 1.1838 1.1838
1.1417 1.1417 0.9293 0.9293 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.30281350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84348186
PAW double counting = 5909.90897234 -5848.46017800
entropy T*S EENTRO = 0.01395261
eigenvalues EBANDS = -566.52367208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34854867 eV
energy without entropy = -91.36250127 energy(sigma->0) = -91.35319954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.2207385E-04 (-0.3112507E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613057 magnetization
Broyden mixing:
rms(total) = 0.20756E-03 rms(broyden)= 0.20753E-03
rms(prec ) = 0.26684E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0351
7.9217 4.8758 2.8717 2.6156 2.0906 1.8460 1.0275 1.0275 1.1849 1.1849
1.1089 1.1089 0.9245 0.9245 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.29451237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84297633
PAW double counting = 5909.92784526 -5848.47900901
entropy T*S EENTRO = 0.01395572
eigenvalues EBANDS = -566.53153476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34857074 eV
energy without entropy = -91.36252646 energy(sigma->0) = -91.35322265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4574219E-05 (-0.1788350E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0613057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1081.53655690
-Hartree energ DENC = -3049.29809301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84321661
PAW double counting = 5910.08744518 -5848.63865267
entropy T*S EENTRO = 0.01395803
eigenvalues EBANDS = -566.52815754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34857531 eV
energy without entropy = -91.36253335 energy(sigma->0) = -91.35322799
--------------------------------------------------------------------------------------------------------
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 -79.6850 2 -79.6822 3 -79.7520 4 -79.7246 5 -93.1381
6 -93.1215 7 -93.1925 8 -93.1040 9 -39.6936 10 -39.6631
11 -39.6881 12 -39.6350 13 -39.7451 14 -39.7374 15 -40.4005
16 -39.6424 17 -39.6299 18 -40.4100
E-fermi : -5.7196 XC(G=0): -2.5943 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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
13.679 -16.761 -0.043 -0.020 0.002 0.054 0.025 -0.003
-16.761 20.566 0.054 0.026 -0.003 -0.068 -0.032 0.003
-0.043 0.054 -10.248 0.013 -0.037 12.658 -0.017 0.049
-0.020 0.026 0.013 -10.254 0.066 -0.017 12.667 -0.088
0.002 -0.003 -0.037 0.066 -10.341 0.049 -0.088 12.784
0.054 -0.068 12.658 -0.017 0.049 -15.555 0.023 -0.066
0.025 -0.032 -0.017 12.667 -0.088 0.023 -15.567 0.118
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.150 0.069 -0.007 0.061 0.028 -0.003
0.575 0.140 0.138 0.065 -0.007 0.028 0.013 -0.001
0.150 0.138 2.266 -0.029 0.073 0.279 -0.018 0.050
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0.028 0.013 -0.018 0.293 -0.089 -0.005 0.043 -0.025
-0.003 -0.001 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 80.93217 1259.63828 -259.03602 -79.77254 -60.93803 -727.59955
Hartree 789.14103 1708.25772 551.89458 -58.62955 -41.30837 -470.76096
E(xc) -204.66992 -204.06508 -204.73697 -0.05634 -0.09759 -0.63334
Local -1450.73742 -3528.11712 -877.88029 137.37664 98.75024 1173.63429
n-local 15.41277 14.37341 14.82140 0.00711 0.29950 0.68426
augment 7.61187 6.97762 7.89956 0.05012 0.06114 0.79051
Kinetic 752.18277 732.82154 756.54652 1.01145 3.24310 23.60798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5936761 -2.5805717 -2.9581656 -0.0131029 0.0099849 -0.2767994
in kB -4.1555291 -4.1345334 -4.7395059 -0.0209932 0.0159976 -0.4434818
external PRESSURE = -4.3431895 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.190E+03 0.584E+02 0.361E+02 -.207E+03 -.667E+02 -.922E+00 0.174E+02 0.831E+01 0.967E-05 -.119E-03 -.146E-05
-.118E+03 -.404E+02 0.167E+03 0.120E+03 0.412E+02 -.185E+03 -.189E+01 -.877E+00 0.184E+02 0.182E-03 0.186E-03 -.221E-03
0.718E+02 0.528E+02 -.190E+03 -.669E+02 -.571E+02 0.208E+03 -.495E+01 0.447E+01 -.183E+02 -.460E-04 0.119E-04 0.403E-03
0.972E+02 -.157E+03 0.202E+02 -.111E+03 0.167E+03 -.287E+02 0.133E+02 -.106E+02 0.867E+01 0.830E-04 0.550E-04 0.584E-04
0.113E+03 0.141E+03 -.259E+02 -.116E+03 -.143E+03 0.259E+02 0.266E+01 0.216E+01 -.970E-01 0.242E-03 0.224E-03 0.757E-04
-.169E+03 0.765E+02 0.416E+02 0.172E+03 -.776E+02 -.414E+02 -.320E+01 0.114E+01 -.229E+00 -.225E-03 -.197E-03 0.788E-04
0.111E+03 -.884E+02 -.130E+03 -.113E+03 0.901E+02 0.132E+03 0.186E+01 -.173E+01 -.223E+01 0.932E-04 -.304E-03 0.141E-03
-.819E+02 -.152E+03 0.592E+02 0.836E+02 0.155E+03 -.597E+02 -.151E+01 -.282E+01 0.349E+00 0.649E-05 0.808E-04 -.904E-06
0.829E+01 0.402E+02 -.327E+02 -.819E+01 -.427E+02 0.348E+02 -.867E-01 0.247E+01 -.206E+01 -.181E-04 -.269E-04 0.266E-04
0.460E+02 0.169E+02 0.248E+02 -.485E+02 -.171E+02 -.268E+02 0.251E+01 0.167E+00 0.194E+01 -.142E-04 0.465E-05 0.149E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.266E+02 -.422E+02 -.121E+01 0.144E+01 0.262E+01 0.157E-04 -.157E-04 -.456E-04
-.460E+02 0.711E+01 -.283E+02 0.481E+02 -.697E+01 0.306E+02 -.208E+01 -.156E+00 -.235E+01 0.224E-04 0.171E-04 0.324E-04
0.515E+02 -.143E+02 -.856E+01 -.547E+02 0.148E+02 0.826E+01 0.315E+01 -.477E+00 0.310E+00 -.235E-04 -.182E-04 0.504E-04
-.508E+01 -.248E+02 -.484E+02 0.625E+01 0.261E+02 0.511E+02 -.118E+01 -.130E+01 -.267E+01 0.843E-05 0.808E-05 0.448E-04
0.532E+01 -.127E+02 0.289E+02 -.421E+01 0.145E+02 -.337E+02 -.110E+01 -.174E+01 0.467E+01 0.366E-04 -.267E-05 0.449E-04
0.681E+00 -.320E+02 0.430E+02 -.132E+01 0.337E+02 -.456E+02 0.672E+00 -.172E+01 0.264E+01 0.229E-04 0.423E-04 -.371E-04
-.400E+02 -.319E+02 -.193E+02 0.422E+02 0.333E+02 0.211E+02 -.219E+01 -.137E+01 -.178E+01 -.569E-05 0.113E-04 0.581E-05
0.161E+02 -.414E+01 -.129E+02 -.173E+02 0.234E+01 0.177E+02 0.112E+01 0.178E+01 -.465E+01 0.506E-04 0.264E-04 -.116E-04
-----------------------------------------------------------------------------------------------
-.498E+01 -.821E+01 -.135E+02 -.746E-13 -.355E-14 -.142E-13 0.497E+01 0.818E+01 0.135E+02 0.440E-03 -.161E-04 0.660E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72458 2.12944 4.94677 -0.080042 -0.053998 0.040690
5.59780 4.51687 4.02082 0.045420 -0.079503 -0.015600
3.28932 3.54859 6.74657 -0.027276 0.148429 0.095277
3.68367 5.85258 5.38244 -0.186629 -0.072992 0.189411
3.36154 2.16381 5.86557 0.031317 -0.080584 -0.064882
6.03045 2.98861 4.45083 0.033815 0.101341 -0.041769
2.96543 5.16242 6.69468 0.083046 -0.023868 -0.121389
5.06551 5.99022 4.51202 0.129826 0.073362 -0.121396
3.40056 1.02485 6.81504 0.013836 -0.016041 0.021664
2.18423 2.09065 4.96023 -0.031901 -0.012203 -0.032854
6.58850 2.32193 3.24806 -0.003813 -0.009673 0.013680
7.01806 3.06436 5.56505 0.018096 -0.013570 -0.004311
1.50309 5.38209 6.55487 -0.024956 0.000777 0.013458
3.51303 5.76629 7.93798 -0.009819 -0.012745 0.014705
3.23518 8.77959 4.13595 0.014001 0.098103 -0.106966
4.75906 6.78405 3.29480 0.032631 -0.034555 0.028775
6.10830 6.63668 5.36036 0.010582 -0.004906 -0.014985
3.07256 8.52215 4.81855 -0.048136 -0.007373 0.106492
-----------------------------------------------------------------------------------
total drift: -0.013557 -0.029668 -0.006032
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3485753137 eV
energy without entropy= -91.3625333462 energy(sigma->0) = -91.35322799
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.973 0.005 4.214
4 1.236 2.975 0.005 4.216
5 0.673 0.958 0.306 1.937
6 0.672 0.957 0.307 1.936
7 0.673 0.955 0.303 1.930
8 0.673 0.959 0.309 1.941
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
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 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
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): 157.663
User time (sec): 156.839
System time (sec): 0.824
Elapsed time (sec): 157.829
Maximum memory used (kb): 890636.
Average memory used (kb): N/A
Minor page faults: 173926
Major page faults: 0
Voluntary context switches: 3021