./iterations/neb0_image02_iter191_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 05:24:09
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 0.463 0.255 0.491- 6 1.64 5 1.64
2 0.529 0.487 0.369- 6 1.64 8 1.65
3 0.318 0.361 0.693- 5 1.64 7 1.65
4 0.267 0.613 0.602- 18 0.96 7 1.65
5 0.328 0.240 0.583- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.585 0.345 0.430- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.553 0.650 0.361- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.339 0.111 0.656- 5 1.49
10 0.209 0.241 0.493- 5 1.49
11 0.645 0.267 0.319- 6 1.48
12 0.684 0.374 0.538- 6 1.49
13 0.103 0.491 0.743- 7 1.48
14 0.317 0.556 0.851- 7 1.49
15 0.427 0.715 0.317- 8 1.49
16 0.662 0.681 0.264- 8 1.49
17 0.591 0.703 0.496- 8 1.50
18 0.340 0.676 0.598- 4 0.96
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)
0.463237340 0.255393290 0.490957250
0.528837430 0.487333230 0.369246140
0.317779320 0.360587180 0.693397370
0.266566970 0.613443770 0.601996310
0.328274630 0.239739770 0.582783480
0.585406040 0.345279080 0.429701260
0.249913690 0.506618010 0.727201510
0.553285550 0.650023380 0.360964970
0.338908420 0.110888500 0.655899010
0.209214790 0.241363080 0.493321920
0.645327500 0.266842600 0.318785070
0.683992120 0.374152500 0.537919080
0.103177800 0.490839390 0.742586150
0.316624200 0.555719120 0.850930320
0.426714900 0.715168430 0.317246880
0.661855640 0.681016650 0.263525960
0.590744960 0.702518300 0.496150780
0.340224830 0.675591660 0.598444670
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)
0.46323734 0.25539329 0.49095725
0.52883743 0.48733323 0.36924614
0.31777932 0.36058718 0.69339737
0.26656697 0.61344377 0.60199631
0.32827463 0.23973977 0.58278348
0.58540604 0.34527908 0.42970126
0.24991369 0.50661801 0.72720151
0.55328555 0.65002338 0.36096497
0.33890842 0.11088850 0.65589901
0.20921479 0.24136308 0.49332192
0.64532750 0.26684260 0.31878507
0.68399212 0.37415250 0.53791908
0.10317780 0.49083939 0.74258615
0.31662420 0.55571912 0.85093032
0.42671490 0.71516843 0.31724688
0.66185564 0.68101665 0.26352596
0.59074496 0.70251830 0.49615078
0.34022483 0.67559166 0.59844467
position of ions in cartesian coordinates (Angst):
4.63237340 2.55393290 4.90957250
5.28837430 4.87333230 3.69246140
3.17779320 3.60587180 6.93397370
2.66566970 6.13443770 6.01996310
3.28274630 2.39739770 5.82783480
5.85406040 3.45279080 4.29701260
2.49913690 5.06618010 7.27201510
5.53285550 6.50023380 3.60964970
3.38908420 1.10888500 6.55899010
2.09214790 2.41363080 4.93321920
6.45327500 2.66842600 3.18785070
6.83992120 3.74152500 5.37919080
1.03177800 4.90839390 7.42586150
3.16624200 5.55719120 8.50930320
4.26714900 7.15168430 3.17246880
6.61855640 6.81016650 2.63525960
5.90744960 7.02518300 4.96150780
3.40224830 6.75591660 5.98444670
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4071 (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) : 0.3669478E+03 (-0.1429745E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2652.28740793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84233517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00402147
eigenvalues EBANDS = -271.39858785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.94776627 eV
energy without entropy = 366.94374480 energy(sigma->0) = 366.94642578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648062E+03 (-0.3527274E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2652.28740793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84233517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00185824
eigenvalues EBANDS = -636.20264193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.14154895 eV
energy without entropy = 2.13969071 energy(sigma->0) = 2.14092953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9769197E+02 (-0.9735775E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2652.28740793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84233517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022322
eigenvalues EBANDS = -733.91297582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55041996 eV
energy without entropy = -95.57064318 energy(sigma->0) = -95.55716103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4693035E+01 (-0.4682037E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2652.28740793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84233517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02714165
eigenvalues EBANDS = -738.61292966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24345538 eV
energy without entropy = -100.27059702 energy(sigma->0) = -100.25250259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9274026E-01 (-0.9270430E-01)
number of electron 50.0000012 magnetization
augmentation part 2.6732954 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27347E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2652.28740793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84233517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02676455
eigenvalues EBANDS = -738.70529283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33619564 eV
energy without entropy = -100.36296019 energy(sigma->0) = -100.34511715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8659766E+01 (-0.3095200E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1112377 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2755.51546493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62012558
PAW double counting = 3105.45518852 -3043.87293573
entropy T*S EENTRO = 0.02346878
eigenvalues EBANDS = -632.08455034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67642951 eV
energy without entropy = -91.69989828 energy(sigma->0) = -91.68425243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8175188E+00 (-0.1845567E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0223897 magnetization
Broyden mixing:
rms(total) = 0.48425E+00 rms(broyden)= 0.48418E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
1.1470 1.3688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2781.92698971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72293596
PAW double counting = 4738.25623236 -4676.78712134
entropy T*S EENTRO = 0.02208840
eigenvalues EBANDS = -606.84379496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85891069 eV
energy without entropy = -90.88099909 energy(sigma->0) = -90.86627349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3808060E+00 (-0.5511205E-01)
number of electron 50.0000010 magnetization
augmentation part 2.0461258 magnetization
Broyden mixing:
rms(total) = 0.16979E+00 rms(broyden)= 0.16978E+00
rms(prec ) = 0.23087E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2019 1.1000 1.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2796.67926089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94597958
PAW double counting = 5442.54833538 -5381.07923284
entropy T*S EENTRO = 0.02123290
eigenvalues EBANDS = -592.93289742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47810467 eV
energy without entropy = -90.49933757 energy(sigma->0) = -90.48518230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8688456E-01 (-0.1372909E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0495895 magnetization
Broyden mixing:
rms(total) = 0.42915E-01 rms(broyden)= 0.42892E-01
rms(prec ) = 0.85356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
2.3951 1.1068 1.1068 1.5270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2812.76932613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98711489
PAW double counting = 5755.25637689 -5693.84344386
entropy T*S EENTRO = 0.02086137
eigenvalues EBANDS = -577.74054187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39122011 eV
energy without entropy = -90.41208148 energy(sigma->0) = -90.39817390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5368012E-02 (-0.5000302E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0385686 magnetization
Broyden mixing:
rms(total) = 0.33160E-01 rms(broyden)= 0.33146E-01
rms(prec ) = 0.55103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5379
2.2555 2.2555 0.9246 1.1270 1.1270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2821.68580809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36579150
PAW double counting = 5793.42501539 -5732.02742383
entropy T*S EENTRO = 0.02049025
eigenvalues EBANDS = -569.18165593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38585210 eV
energy without entropy = -90.40634235 energy(sigma->0) = -90.39268218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3645797E-02 (-0.8050829E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0417542 magnetization
Broyden mixing:
rms(total) = 0.12307E-01 rms(broyden)= 0.12305E-01
rms(prec ) = 0.31572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
2.6623 2.0041 1.0453 1.1369 1.2141 1.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2822.19216101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28879882
PAW double counting = 5736.26303576 -5674.82990112
entropy T*S EENTRO = 0.02048686
eigenvalues EBANDS = -568.63749583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38949789 eV
energy without entropy = -90.40998476 energy(sigma->0) = -90.39632685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3045744E-02 (-0.7053510E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0455708 magnetization
Broyden mixing:
rms(total) = 0.13711E-01 rms(broyden)= 0.13702E-01
rms(prec ) = 0.24118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
2.6343 2.6343 0.9691 1.1417 1.1417 1.0395 1.0395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2824.72719414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36722187
PAW double counting = 5738.19778683 -5676.75325453
entropy T*S EENTRO = 0.02026411
eigenvalues EBANDS = -566.19510638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39254364 eV
energy without entropy = -90.41280774 energy(sigma->0) = -90.39929834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2515039E-02 (-0.1951207E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0435822 magnetization
Broyden mixing:
rms(total) = 0.82399E-02 rms(broyden)= 0.82377E-02
rms(prec ) = 0.15373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
3.3443 2.5082 2.0621 0.9327 1.0862 1.0862 1.0610 1.0610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2825.70852350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36202559
PAW double counting = 5721.60850872 -5660.16189694
entropy T*S EENTRO = 0.02022878
eigenvalues EBANDS = -565.21313993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39505868 eV
energy without entropy = -90.41528745 energy(sigma->0) = -90.40180160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3248554E-02 (-0.1453497E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0421665 magnetization
Broyden mixing:
rms(total) = 0.71733E-02 rms(broyden)= 0.71707E-02
rms(prec ) = 0.10491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
4.2592 2.4335 2.4335 1.1557 1.1557 1.0590 0.8851 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.26363099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40467604
PAW double counting = 5733.06781669 -5671.62145677
entropy T*S EENTRO = 0.02010687
eigenvalues EBANDS = -563.70355768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39830723 eV
energy without entropy = -90.41841410 energy(sigma->0) = -90.40500952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1844741E-02 (-0.3145572E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0413921 magnetization
Broyden mixing:
rms(total) = 0.53960E-02 rms(broyden)= 0.53953E-02
rms(prec ) = 0.77139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
5.1486 2.6787 2.3709 1.4373 1.0576 1.0576 1.0828 1.0828 0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.74214998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41604515
PAW double counting = 5735.05036452 -5673.60595560
entropy T*S EENTRO = 0.02006274
eigenvalues EBANDS = -563.23625742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40015197 eV
energy without entropy = -90.42021472 energy(sigma->0) = -90.40683955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1511930E-02 (-0.1104887E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0438039 magnetization
Broyden mixing:
rms(total) = 0.41392E-02 rms(broyden)= 0.41333E-02
rms(prec ) = 0.56495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8336
5.8715 2.7860 2.5824 1.7641 1.0220 1.0220 1.1338 1.1338 0.9896 0.9896
0.8744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.59284463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39571656
PAW double counting = 5727.48833532 -5666.03891303
entropy T*S EENTRO = 0.02008008
eigenvalues EBANDS = -563.37177682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40166390 eV
energy without entropy = -90.42174398 energy(sigma->0) = -90.40835726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6927115E-03 (-0.1645562E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0434459 magnetization
Broyden mixing:
rms(total) = 0.26617E-02 rms(broyden)= 0.26615E-02
rms(prec ) = 0.33314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8243
6.1762 2.9107 2.2329 2.2329 1.0419 1.0419 1.1713 1.1713 1.0244 1.0244
0.9465 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.69263321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39803965
PAW double counting = 5730.31916085 -5668.87144059
entropy T*S EENTRO = 0.02009033
eigenvalues EBANDS = -563.27331225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40235661 eV
energy without entropy = -90.42244694 energy(sigma->0) = -90.40905339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3123956E-03 (-0.7867243E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0433094 magnetization
Broyden mixing:
rms(total) = 0.11085E-02 rms(broyden)= 0.11077E-02
rms(prec ) = 0.15216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9397
7.0103 3.5230 2.5507 2.2841 1.5489 1.0569 1.0569 1.1624 1.1624 1.0378
1.0378 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.63287435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39385813
PAW double counting = 5730.88128408 -5669.43303022
entropy T*S EENTRO = 0.02006476
eigenvalues EBANDS = -563.32971002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40266901 eV
energy without entropy = -90.42273377 energy(sigma->0) = -90.40935726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1790466E-03 (-0.4758667E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0428182 magnetization
Broyden mixing:
rms(total) = 0.71022E-03 rms(broyden)= 0.70897E-03
rms(prec ) = 0.92506E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9184
7.2925 3.9578 2.6129 2.1936 1.5372 1.0636 1.0636 1.1330 1.1330 1.1172
1.1172 0.9669 0.8879 0.7813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.68645164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39718515
PAW double counting = 5733.58687599 -5672.13947421
entropy T*S EENTRO = 0.02005522
eigenvalues EBANDS = -563.27877718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40284805 eV
energy without entropy = -90.42290327 energy(sigma->0) = -90.40953313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2869364E-04 (-0.4699714E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0428415 magnetization
Broyden mixing:
rms(total) = 0.59787E-03 rms(broyden)= 0.59781E-03
rms(prec ) = 0.76442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9391
7.4863 4.0232 2.5010 2.1202 2.1202 1.0727 1.0727 1.4704 1.1929 1.1929
1.1329 1.1329 0.8967 0.8355 0.8355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.67630480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39660738
PAW double counting = 5732.99411532 -5671.54660014
entropy T*S EENTRO = 0.02006837
eigenvalues EBANDS = -563.28850148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40287675 eV
energy without entropy = -90.42294512 energy(sigma->0) = -90.40956620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5601933E-04 (-0.1169923E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0429045 magnetization
Broyden mixing:
rms(total) = 0.34021E-03 rms(broyden)= 0.33998E-03
rms(prec ) = 0.43391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9608
7.7126 4.4311 2.7600 2.7600 2.1339 1.5588 1.0713 1.0713 1.0407 1.0407
1.1115 1.1115 0.9176 0.9176 0.8992 0.8343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.65906941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39609419
PAW double counting = 5731.73988820 -5670.29221820
entropy T*S EENTRO = 0.02007994
eigenvalues EBANDS = -563.30544609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40293277 eV
energy without entropy = -90.42301270 energy(sigma->0) = -90.40962608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7351131E-05 (-0.4364492E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0429045 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.06258742
-Hartree energ DENC = -2827.65333547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39581211
PAW double counting = 5731.73775202 -5670.28994607
entropy T*S EENTRO = 0.02006854
eigenvalues EBANDS = -563.31102986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40294012 eV
energy without entropy = -90.42300866 energy(sigma->0) = -90.40962963
--------------------------------------------------------------------------------------------------------
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 -79.7014 2 -79.6847 3 -79.6354 4 -79.6306 5 -93.1007
6 -93.1122 7 -92.9635 8 -92.8331 9 -39.6632 10 -39.6348
11 -39.6334 12 -39.6440 13 -39.5528 14 -39.6340 15 -39.7810
16 -39.7886 17 -39.8433 18 -44.0465
E-fermi : -5.7979 XC(G=0): -2.6668 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2127 2.00000
2 -24.0089 2.00000
3 -23.6700 2.00000
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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
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-16.766 20.573 0.047 0.019 -0.007 -0.059 -0.023 0.009
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-0.015 0.019 0.024 -10.262 0.068 -0.032 12.678 -0.091
0.006 -0.007 -0.045 0.068 -10.336 0.060 -0.091 12.776
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.003 0.061 -0.094 0.398 0.018 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -27.29142 910.76910 -25.41720 -4.90929 -150.81180 -599.65652
Hartree 725.14727 1342.70545 759.81315 -38.26317 -88.86261 -430.47973
E(xc) -204.24292 -203.51556 -204.40126 0.18539 -0.15569 -0.30215
Local -1277.81274 -2805.96776 -1327.67675 56.11700 232.82228 1017.29174
n-local 16.72336 16.63554 16.11062 0.18001 -0.31332 -0.29135
augment 7.25387 6.39308 8.11175 -0.78907 0.34831 0.46297
Kinetic 749.91334 722.61273 762.81557 -12.39137 7.11364 12.79121
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7761918 -2.8343569 -3.1110569 0.1295053 0.1407932 -0.1838343
in kB -4.4479516 -4.5411424 -4.9844649 0.2074904 0.2255756 -0.2945351
external PRESSURE = -4.6578530 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
-----------------------------------------------------------------------------------------------
-.426E+02 0.166E+03 0.503E+02 0.449E+02 -.181E+03 -.563E+02 -.236E+01 0.149E+02 0.596E+01 0.164E-03 0.518E-04 0.533E-03
-.143E+02 -.402E+02 0.127E+03 -.165E+01 0.356E+02 -.138E+03 0.160E+02 0.452E+01 0.104E+02 0.119E-02 0.533E-03 0.522E-03
0.166E+02 0.666E+02 -.160E+03 -.546E+01 -.711E+02 0.175E+03 -.111E+02 0.446E+01 -.153E+02 0.221E-03 -.652E-03 0.357E-03
0.105E+03 -.142E+03 0.518E+02 -.134E+03 0.137E+03 -.748E+02 0.288E+02 0.501E+01 0.230E+02 -.824E-03 0.648E-03 -.328E-03
0.987E+02 0.143E+03 -.212E+01 -.101E+03 -.145E+03 0.186E+01 0.274E+01 0.245E+01 0.251E+00 -.887E-03 -.609E-04 0.113E-02
-.158E+03 0.598E+02 0.321E+02 0.162E+03 -.607E+02 -.321E+02 -.381E+01 0.918E+00 -.291E-01 0.128E-02 -.353E-03 0.185E-03
0.868E+02 -.483E+02 -.141E+03 -.886E+02 0.500E+02 0.144E+03 0.176E+01 -.159E+01 -.246E+01 0.419E-04 0.260E-03 -.593E-03
-.465E+02 -.142E+03 0.471E+02 0.468E+02 0.146E+03 -.473E+02 -.428E+00 -.312E+01 0.188E+00 0.102E-03 0.113E-02 0.440E-04
0.506E+01 0.450E+02 -.231E+02 -.482E+01 -.477E+02 0.247E+02 -.227E+00 0.277E+01 -.157E+01 -.773E-04 -.915E-04 0.989E-04
0.441E+02 0.165E+02 0.266E+02 -.466E+02 -.164E+02 -.285E+02 0.252E+01 -.282E-01 0.191E+01 -.927E-04 -.485E-04 0.985E-04
-.301E+02 0.279E+02 0.355E+02 0.314E+02 -.296E+02 -.379E+02 -.128E+01 0.170E+01 0.240E+01 0.812E-04 -.878E-04 -.192E-04
-.441E+02 -.206E+00 -.272E+02 0.462E+02 0.799E+00 0.295E+02 -.207E+01 -.589E+00 -.228E+01 0.742E-04 -.269E-04 0.571E-04
0.489E+02 -.522E+00 -.181E+02 -.521E+02 0.150E+00 0.184E+02 0.317E+01 0.312E+00 -.322E+00 -.703E-04 0.111E-04 -.168E-05
-.939E+01 -.189E+02 -.452E+02 0.108E+02 0.200E+02 0.478E+02 -.141E+01 -.102E+01 -.264E+01 0.716E-05 0.589E-04 0.474E-04
0.240E+02 -.291E+02 0.222E+02 -.266E+02 0.304E+02 -.231E+02 0.268E+01 -.136E+01 0.932E+00 0.427E-04 0.785E-04 0.361E-04
-.304E+02 -.195E+02 0.283E+02 0.327E+02 0.201E+02 -.303E+02 -.226E+01 -.649E+00 0.204E+01 -.202E-04 0.855E-04 -.918E-05
-.211E+02 -.285E+02 -.250E+02 0.220E+02 0.295E+02 0.277E+02 -.801E+00 -.107E+01 -.272E+01 -.404E-04 0.660E-04 0.106E-04
-.581E+02 -.772E+02 0.667E+00 0.647E+02 0.828E+02 -.113E+01 -.636E+01 -.558E+01 0.521E+00 -.571E-03 -.345E-03 0.361E-04
-----------------------------------------------------------------------------------------------
-.255E+02 -.221E+02 -.202E+02 0.000E+00 0.284E-13 0.644E-13 0.255E+02 0.221E+02 0.202E+02 0.620E-03 0.126E-02 0.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63237 2.55393 4.90957 -0.053290 -0.010244 -0.002004
5.28837 4.87333 3.69246 0.040254 -0.081508 0.008074
3.17779 3.60587 6.93397 0.023037 -0.045657 -0.018664
2.66567 6.13444 6.01996 -0.217368 -0.113744 0.024582
3.28275 2.39740 5.82783 0.016892 0.003757 -0.012175
5.85406 3.45279 4.29701 0.011882 0.038781 -0.036687
2.49914 5.06618 7.27202 -0.034818 0.113550 -0.047512
5.53286 6.50023 3.60965 -0.037551 -0.014289 -0.011828
3.38908 1.10889 6.55899 0.011961 -0.009924 0.027541
2.09215 2.41363 4.93322 -0.010347 0.016997 -0.013440
6.45328 2.66843 3.18785 0.022082 -0.000435 -0.005093
6.83992 3.74153 5.37919 0.000800 0.004137 -0.007516
1.03178 4.90839 7.42586 -0.020208 -0.058900 0.033672
3.16624 5.55719 8.50930 -0.002038 0.030005 -0.012634
4.26715 7.15168 3.17247 -0.014757 -0.009626 -0.006611
6.61856 6.81017 2.63526 0.018436 0.019880 0.022314
5.90745 7.02518 4.96151 0.005202 0.017192 0.001478
3.40225 6.75592 5.98445 0.239832 0.100027 0.056502
-----------------------------------------------------------------------------------
total drift: 0.020068 -0.005421 0.004481
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4029401182 eV
energy without entropy= -90.4230086592 energy(sigma->0) = -90.40962963
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.235 2.972 0.005 4.212
3 1.237 2.973 0.005 4.215
4 1.243 2.952 0.010 4.205
5 0.671 0.958 0.308 1.937
6 0.670 0.958 0.309 1.938
7 0.674 0.961 0.300 1.936
8 0.687 0.980 0.204 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.684
User time (sec): 158.408
System time (sec): 1.276
Elapsed time (sec): 159.988
Maximum memory used (kb): 893948.
Average memory used (kb): N/A
Minor page faults: 173260
Major page faults: 0
Voluntary context switches: 4297