./iterations/neb0_image06_iter251_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 08:13:18
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 0.474 0.237 0.493- 5 1.64 6 1.64
2 0.579 0.486 0.498- 6 1.63 8 1.64
3 0.281 0.353 0.644- 5 1.64 7 1.64
4 0.329 0.578 0.505- 7 1.66 8 1.75
5 0.327 0.218 0.563- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.329 0.465- 12 1.49 11 1.50 2 1.63 1 1.64
7 0.282 0.517 0.652- 14 1.47 13 1.49 3 1.64 4 1.66
8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75
9 0.337 0.110 0.665- 5 1.48
10 0.228 0.184 0.457- 5 1.49
11 0.647 0.318 0.321- 6 1.50
12 0.715 0.283 0.557- 6 1.49
13 0.147 0.549 0.704- 7 1.49
14 0.383 0.572 0.743- 7 1.47
15 0.390 0.805 0.521-
16 0.475 0.632 0.305- 8 1.48
17 0.594 0.719 0.488- 8 1.52
18 0.326 0.766 0.498-
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)
0.473710520 0.237176230 0.493114340
0.578668330 0.486390670 0.498090130
0.280867460 0.352669550 0.643963820
0.328668850 0.577505520 0.504969450
0.326947540 0.217633160 0.563495380
0.606815840 0.328783780 0.465379030
0.282369320 0.516747780 0.652031860
0.490221360 0.615894000 0.450774560
0.337149360 0.109925480 0.665165830
0.228455530 0.184269700 0.456601920
0.647015890 0.317925860 0.321381750
0.714698190 0.283311490 0.557067790
0.147006780 0.549194360 0.703959360
0.383213270 0.572210120 0.742968170
0.389515650 0.805431240 0.520814860
0.474815430 0.631833520 0.304648290
0.594403890 0.719490010 0.488474350
0.325542780 0.766125540 0.498157340
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)
0.47371052 0.23717623 0.49311434
0.57866833 0.48639067 0.49809013
0.28086746 0.35266955 0.64396382
0.32866885 0.57750552 0.50496945
0.32694754 0.21763316 0.56349538
0.60681584 0.32878378 0.46537903
0.28236932 0.51674778 0.65203186
0.49022136 0.61589400 0.45077456
0.33714936 0.10992548 0.66516583
0.22845553 0.18426970 0.45660192
0.64701589 0.31792586 0.32138175
0.71469819 0.28331149 0.55706779
0.14700678 0.54919436 0.70395936
0.38321327 0.57221012 0.74296817
0.38951565 0.80543124 0.52081486
0.47481543 0.63183352 0.30464829
0.59440389 0.71949001 0.48847435
0.32554278 0.76612554 0.49815734
position of ions in cartesian coordinates (Angst):
4.73710520 2.37176230 4.93114340
5.78668330 4.86390670 4.98090130
2.80867460 3.52669550 6.43963820
3.28668850 5.77505520 5.04969450
3.26947540 2.17633160 5.63495380
6.06815840 3.28783780 4.65379030
2.82369320 5.16747780 6.52031860
4.90221360 6.15894000 4.50774560
3.37149360 1.09925480 6.65165830
2.28455530 1.84269700 4.56601920
6.47015890 3.17925860 3.21381750
7.14698190 2.83311490 5.57067790
1.47006780 5.49194360 7.03959360
3.83213270 5.72210120 7.42968170
3.89515650 8.05431240 5.20814860
4.74815430 6.31833520 3.04648290
5.94403890 7.19490010 4.88474350
3.25542780 7.66125540 4.98157340
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4063 (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 : 632
total energy-change (2. order) : 0.3737507E+03 (-0.1431799E+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 = 1161.33244053
-Hartree energ DENC = -2953.49161114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49610593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00704795
eigenvalues EBANDS = -267.30400681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.75069855 eV
energy without entropy = 373.75774651 energy(sigma->0) = 373.75304787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3687154E+03 (-0.3562989E+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 = 1161.33244053
-Hartree energ DENC = -2953.49161114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49610593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00377451
eigenvalues EBANDS = -636.03024471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.03528311 eV
energy without entropy = 5.03150861 energy(sigma->0) = 5.03402494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001718E+03 (-0.9978699E+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 = 1161.33244053
-Hartree energ DENC = -2953.49161114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49610593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01784315
eigenvalues EBANDS = -736.21606557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13646911 eV
energy without entropy = -95.15431225 energy(sigma->0) = -95.14241682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4783766E+01 (-0.4768697E+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 = 1161.33244053
-Hartree energ DENC = -2953.49161114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49610593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02617605
eigenvalues EBANDS = -741.00816480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.92023543 eV
energy without entropy = -99.94641149 energy(sigma->0) = -99.92896078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9947587E-01 (-0.9942621E-01)
number of electron 49.9999923 magnetization
augmentation part 2.6841005 magnetization
Broyden mixing:
rms(total) = 0.22468E+01 rms(broyden)= 0.22458E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -2953.49161114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49610593
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582664
eigenvalues EBANDS = -741.10729125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.01971130 eV
energy without entropy = -100.04553794 energy(sigma->0) = -100.02832018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8544542E+01 (-0.3016409E+01)
number of electron 49.9999932 magnetization
augmentation part 2.1159321 magnetization
Broyden mixing:
rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
1.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3054.69580508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.18121580
PAW double counting = 3125.50324454 -3063.85223583
entropy T*S EENTRO = 0.01595334
eigenvalues EBANDS = -636.59513330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47516881 eV
energy without entropy = -91.49112215 energy(sigma->0) = -91.48048659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8250686E+00 (-0.1727702E+00)
number of electron 49.9999933 magnetization
augmentation part 2.0265708 magnetization
Broyden mixing:
rms(total) = 0.48041E+00 rms(broyden)= 0.48034E+00
rms(prec ) = 0.58557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
1.1199 1.4140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3081.05668570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26824310
PAW double counting = 4795.60777742 -4734.06840703
entropy T*S EENTRO = 0.01373047
eigenvalues EBANDS = -611.38235026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65010026 eV
energy without entropy = -90.66383073 energy(sigma->0) = -90.65467708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3742005E+00 (-0.5602688E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0496329 magnetization
Broyden mixing:
rms(total) = 0.16717E+00 rms(broyden)= 0.16715E+00
rms(prec ) = 0.22847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.1804 1.1061 1.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3096.53506622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49410948
PAW double counting = 5519.87951185 -5458.33440085
entropy T*S EENTRO = 0.01270985
eigenvalues EBANDS = -596.76035563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27589979 eV
energy without entropy = -90.28860964 energy(sigma->0) = -90.28013641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8941825E-01 (-0.1282016E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0500112 magnetization
Broyden mixing:
rms(total) = 0.43182E-01 rms(broyden)= 0.43162E-01
rms(prec ) = 0.87357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5120
2.3761 1.0840 1.0840 1.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3113.00541578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50058230
PAW double counting = 5815.92534822 -5754.43635182
entropy T*S EENTRO = 0.01268959
eigenvalues EBANDS = -581.15092579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18648154 eV
energy without entropy = -90.19917114 energy(sigma->0) = -90.19071141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9777166E-02 (-0.3459696E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0417543 magnetization
Broyden mixing:
rms(total) = 0.28627E-01 rms(broyden)= 0.28618E-01
rms(prec ) = 0.55168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
2.5052 2.5052 0.9634 1.1526 1.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3121.55549658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83649330
PAW double counting = 5834.65210355 -5773.17360483
entropy T*S EENTRO = 0.01276486
eigenvalues EBANDS = -572.91655640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17670438 eV
energy without entropy = -90.18946923 energy(sigma->0) = -90.18095933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4018644E-02 (-0.1052805E-02)
number of electron 49.9999933 magnetization
augmentation part 2.0481008 magnetization
Broyden mixing:
rms(total) = 0.16509E-01 rms(broyden)= 0.16501E-01
rms(prec ) = 0.32252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5588
2.6764 2.0132 1.3181 1.0126 1.1662 1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3124.54878449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81406258
PAW double counting = 5753.69179053 -5692.17132060
entropy T*S EENTRO = 0.01270873
eigenvalues EBANDS = -569.94677150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18072302 eV
energy without entropy = -90.19343175 energy(sigma->0) = -90.18495926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1773657E-02 (-0.3366214E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0445325 magnetization
Broyden mixing:
rms(total) = 0.88672E-02 rms(broyden)= 0.88631E-02
rms(prec ) = 0.21426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
3.1501 2.5090 1.7408 1.1010 1.1010 0.9623 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3127.05288835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91805557
PAW double counting = 5781.97930340 -5720.46584063
entropy T*S EENTRO = 0.01275907
eigenvalues EBANDS = -567.54147746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18249668 eV
energy without entropy = -90.19525575 energy(sigma->0) = -90.18674970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.4278792E-02 (-0.2314095E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0463355 magnetization
Broyden mixing:
rms(total) = 0.81334E-02 rms(broyden)= 0.81306E-02
rms(prec ) = 0.13403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6669
3.4268 2.3485 2.3485 0.9354 1.1239 1.1239 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3128.70014013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90570532
PAW double counting = 5761.63409626 -5700.10420646
entropy T*S EENTRO = 0.01277255
eigenvalues EBANDS = -565.90259474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18677547 eV
energy without entropy = -90.19954802 energy(sigma->0) = -90.19103298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2311431E-02 (-0.5821913E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0454364 magnetization
Broyden mixing:
rms(total) = 0.32463E-02 rms(broyden)= 0.32443E-02
rms(prec ) = 0.72320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8210
5.0017 2.6563 2.1769 0.9261 1.1736 1.1254 1.1254 1.1018 1.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.52741169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92765996
PAW double counting = 5770.12849172 -5708.60203314
entropy T*S EENTRO = 0.01273539
eigenvalues EBANDS = -565.09612087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18908690 eV
energy without entropy = -90.20182229 energy(sigma->0) = -90.19333203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2923898E-02 (-0.5298314E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0446851 magnetization
Broyden mixing:
rms(total) = 0.36075E-02 rms(broyden)= 0.36057E-02
rms(prec ) = 0.54582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
5.8784 2.7193 2.3723 1.7585 1.0583 1.0583 0.9299 0.9299 1.0929 1.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3130.03375033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93121759
PAW double counting = 5773.63702461 -5712.11242259
entropy T*S EENTRO = 0.01273278
eigenvalues EBANDS = -564.59440459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19201080 eV
energy without entropy = -90.20474358 energy(sigma->0) = -90.19625506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1670830E-02 (-0.2571645E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0447455 magnetization
Broyden mixing:
rms(total) = 0.18738E-02 rms(broyden)= 0.18728E-02
rms(prec ) = 0.28749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9849
6.6576 3.1127 2.6221 1.8735 1.0783 1.0783 1.3063 1.1294 1.1294 0.9623
0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3130.13347014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92894920
PAW double counting = 5775.15607565 -5713.63214176
entropy T*S EENTRO = 0.01275192
eigenvalues EBANDS = -564.49343823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19368163 eV
energy without entropy = -90.20643355 energy(sigma->0) = -90.19793227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7941457E-03 (-0.1309849E-04)
number of electron 49.9999933 magnetization
augmentation part 2.0452024 magnetization
Broyden mixing:
rms(total) = 0.15877E-02 rms(broyden)= 0.15870E-02
rms(prec ) = 0.20734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
7.1042 3.5002 2.5616 2.0751 1.5040 1.0361 1.0361 1.1156 1.1156 0.9185
0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3130.03359452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92174682
PAW double counting = 5773.20522325 -5711.68054761
entropy T*S EENTRO = 0.01274536
eigenvalues EBANDS = -564.58764080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19447577 eV
energy without entropy = -90.20722113 energy(sigma->0) = -90.19872423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2313512E-03 (-0.2722972E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0453298 magnetization
Broyden mixing:
rms(total) = 0.91008E-03 rms(broyden)= 0.90980E-03
rms(prec ) = 0.11828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.4527 3.8883 2.5103 2.5103 1.6244 1.0905 1.0905 1.1560 1.1560 1.0893
1.0893 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.98931202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91920006
PAW double counting = 5772.09283798 -5710.56789965
entropy T*S EENTRO = 0.01274083
eigenvalues EBANDS = -564.62986605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19470712 eV
energy without entropy = -90.20744795 energy(sigma->0) = -90.19895407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.1517860E-03 (-0.3129883E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0451025 magnetization
Broyden mixing:
rms(total) = 0.40667E-03 rms(broyden)= 0.40598E-03
rms(prec ) = 0.54734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0328
7.6421 4.3090 2.5595 2.5595 1.7468 1.0936 1.0936 1.1536 1.1536 1.2689
0.9204 0.9761 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.99409847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91996159
PAW double counting = 5772.47735115 -5710.95261584
entropy T*S EENTRO = 0.01273957
eigenvalues EBANDS = -564.62578865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19485891 eV
energy without entropy = -90.20759848 energy(sigma->0) = -90.19910543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3042711E-04 (-0.3205185E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0450883 magnetization
Broyden mixing:
rms(total) = 0.29475E-03 rms(broyden)= 0.29471E-03
rms(prec ) = 0.38577E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.8312 4.5885 2.7084 2.7084 1.8255 1.4456 1.1284 1.1284 1.1779 1.1779
1.1262 1.1262 0.9611 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.99012836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91994443
PAW double counting = 5772.64315502 -5711.11826529
entropy T*S EENTRO = 0.01274046
eigenvalues EBANDS = -564.62992733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19488934 eV
energy without entropy = -90.20762979 energy(sigma->0) = -90.19913616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2081989E-04 (-0.3743769E-06)
number of electron 49.9999933 magnetization
augmentation part 2.0450997 magnetization
Broyden mixing:
rms(total) = 0.92889E-04 rms(broyden)= 0.92474E-04
rms(prec ) = 0.13046E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0533
7.9475 4.8503 3.0154 2.6395 1.8653 1.8653 1.1364 1.1364 1.2228 1.2228
1.1293 1.1293 0.9372 0.9372 0.9304 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.98903211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91999519
PAW double counting = 5772.45306415 -5710.92807697
entropy T*S EENTRO = 0.01274113
eigenvalues EBANDS = -564.63119328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19491016 eV
energy without entropy = -90.20765128 energy(sigma->0) = -90.19915720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.5793652E-05 (-0.9495551E-07)
number of electron 49.9999933 magnetization
augmentation part 2.0450997 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1161.33244053
-Hartree energ DENC = -3129.99274624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92016515
PAW double counting = 5772.41411570 -5710.88914821
entropy T*S EENTRO = 0.01274047
eigenvalues EBANDS = -564.62763455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19491595 eV
energy without entropy = -90.20765642 energy(sigma->0) = -90.19916277
--------------------------------------------------------------------------------------------------------
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 -79.6761 2 -79.6974 3 -79.6519 4 -79.5222 5 -93.0841
6 -93.0770 7 -93.0974 8 -93.4442 9 -39.5809 10 -39.6253
11 -39.5959 12 -39.5920 13 -39.7949 14 -39.6962 15 -40.6528
16 -39.8161 17 -39.7155 18 -40.9419
E-fermi : -5.6538 XC(G=0): -2.5608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2918 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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 -0.034 -0.020 0.006 0.043 0.025 -0.008
-16.761 20.566 0.044 0.025 -0.008 -0.055 -0.032 0.010
-0.034 0.044 -10.249 0.012 -0.051 12.660 -0.016 0.068
-0.020 0.025 0.012 -10.234 0.050 -0.016 12.639 -0.066
0.006 -0.008 -0.051 0.050 -10.351 0.068 -0.066 12.795
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0.025 -0.032 -0.016 12.639 -0.066 0.021 -15.529 0.089
-0.008 0.010 0.068 -0.066 12.795 -0.091 0.089 -15.739
total augmentation occupancy for first ion, spin component: 1
3.022 0.580 0.121 0.071 -0.024 0.049 0.029 -0.009
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0.121 0.111 2.279 -0.030 0.103 0.287 -0.017 0.070
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-0.009 -0.004 0.070 -0.066 0.427 0.020 -0.018 0.081
------------------------ 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 492.23223 1277.26104 -608.16297 -21.07030 -83.70161 -555.81623
Hartree 1122.55812 1714.10398 293.33258 -26.09171 -60.84369 -367.92614
E(xc) -204.25436 -203.79313 -205.03580 -0.01216 0.03129 -0.43940
Local -2187.51368 -3550.32877 -279.67266 48.03853 145.23506 909.46550
n-local 15.68036 14.13440 15.52414 1.89736 -1.20649 0.23414
augment 7.15143 6.96861 7.96207 -0.27873 0.09737 0.45696
Kinetic 740.34553 735.97673 765.77133 -5.21582 0.79746 15.45963
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2673165 1.8559131 -2.7482563 -2.7328315 0.4093957 1.4344531
in kB -10.0413523 2.9735020 -4.4031939 -4.3784806 0.6559245 2.2982483
external PRESSURE = -3.8236814 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
-----------------------------------------------------------------------------------------------
-.535E+02 0.186E+03 0.740E+02 0.562E+02 -.200E+03 -.821E+02 -.261E+01 0.140E+02 0.794E+01 0.635E-04 -.415E-03 -.106E-03
-.193E+03 -.675E+02 -.215E+02 0.206E+03 0.740E+02 0.373E+02 -.128E+02 -.687E+01 -.159E+02 -.274E-04 0.175E-03 -.737E-04
0.144E+03 0.721E+02 -.155E+03 -.154E+03 -.775E+02 0.169E+03 0.982E+01 0.551E+01 -.141E+02 -.102E-03 0.141E-04 0.134E-03
0.147E+03 -.117E+03 0.991E+02 -.162E+03 0.121E+03 -.119E+03 0.164E+02 -.430E+01 0.194E+02 -.621E-04 0.348E-03 -.205E-03
0.975E+02 0.160E+03 -.444E+01 -.990E+02 -.162E+03 0.479E+01 0.162E+01 0.263E+01 -.286E+00 0.334E-04 -.263E-03 -.345E-04
-.168E+03 0.782E+02 0.634E+02 0.171E+03 -.785E+02 -.641E+02 -.274E+01 0.101E-01 0.607E+00 0.507E-04 -.216E-03 -.654E-04
0.942E+02 -.906E+02 -.145E+03 -.933E+02 0.925E+02 0.148E+03 -.848E+00 -.234E+01 -.335E+01 0.480E-04 0.323E-03 -.102E-03
-.497E+02 -.155E+03 0.883E+02 0.558E+02 0.155E+03 -.935E+02 -.665E+01 -.508E-01 0.532E+01 -.363E-03 0.221E-03 -.307E-04
0.566E+01 0.406E+02 -.330E+02 -.545E+01 -.429E+02 0.352E+02 -.224E+00 0.230E+01 -.221E+01 -.167E-05 -.796E-04 0.253E-04
0.380E+02 0.241E+02 0.318E+02 -.401E+02 -.248E+02 -.340E+02 0.208E+01 0.714E+00 0.227E+01 -.200E-05 -.428E-04 -.214E-04
-.265E+02 0.117E+02 0.483E+02 0.272E+02 -.120E+02 -.511E+02 -.849E+00 0.208E+00 0.298E+01 0.253E-04 -.323E-04 -.591E-04
-.447E+02 0.202E+02 -.220E+02 0.470E+02 -.211E+02 0.240E+02 -.231E+01 0.972E+00 -.198E+01 0.354E-04 -.216E-04 0.184E-04
0.450E+02 -.178E+02 -.268E+02 -.479E+02 0.188E+02 0.276E+02 0.290E+01 -.614E+00 -.121E+01 -.707E-05 0.259E-04 0.497E-04
-.171E+02 -.244E+02 -.501E+02 0.196E+02 0.256E+02 0.527E+02 -.224E+01 -.128E+01 -.200E+01 -.349E-07 0.576E-04 0.476E-04
-.111E+02 -.392E+02 -.782E+01 0.140E+02 0.421E+02 0.898E+01 -.363E+01 -.245E+01 -.145E+01 0.187E-05 0.200E-04 0.362E-05
-.232E+01 -.184E+02 0.536E+02 0.182E+01 0.187E+02 -.570E+02 0.295E+00 -.380E+00 0.320E+01 -.132E-04 0.537E-04 -.384E-04
-.352E+02 -.396E+02 -.242E+01 0.365E+02 0.417E+02 0.346E+01 -.222E+01 -.192E+01 -.627E+00 -.506E-04 0.630E-04 -.245E-04
0.303E+02 -.311E+02 0.965E+01 -.336E+02 0.299E+02 -.107E+02 0.398E+01 0.232E+01 0.126E+01 0.825E-05 -.275E-04 0.413E-05
-----------------------------------------------------------------------------------------------
0.270E-01 -.846E+01 0.453E-01 0.355E-13 -.355E-13 0.178E-14 -.241E-01 0.846E+01 -.368E-01 -.363E-03 0.204E-03 -.477E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73711 2.37176 4.93114 0.039102 -0.030773 -0.164064
5.78668 4.86391 4.98090 0.095790 -0.308792 -0.023387
2.80867 3.52670 6.43964 0.012222 0.073429 0.113789
3.28669 5.77506 5.04969 1.061124 -0.127157 -0.345726
3.26948 2.17633 5.63495 0.046001 -0.092680 0.066128
6.06816 3.28784 4.65379 0.207921 -0.306830 -0.105464
2.82369 5.16748 6.52032 0.103676 -0.386154 -0.160800
4.90221 6.15894 4.50775 -0.577341 -0.412038 0.122114
3.37149 1.09925 6.65166 -0.012217 -0.086758 -0.017049
2.28456 1.84270 4.56602 0.021098 0.050946 0.053203
6.47016 3.17926 3.21382 -0.102037 -0.102822 0.147491
7.14698 2.83311 5.57068 0.016249 -0.000098 -0.034300
1.47007 5.49194 7.03959 -0.077098 0.296514 -0.380778
3.83213 5.72210 7.42968 0.296728 -0.094792 0.534946
3.89516 8.05431 5.20815 -0.704205 0.421523 -0.288981
4.74815 6.31834 3.04648 -0.210031 -0.101262 -0.165219
5.94404 7.19490 4.88474 -0.898786 0.147547 0.412544
3.25543 7.66126 4.98157 0.681803 1.060198 0.235552
-----------------------------------------------------------------------------------
total drift: 0.002492 0.001345 0.008116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1949159509 eV
energy without entropy= -90.2076564163 energy(sigma->0) = -90.19916277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.977 0.006 4.223
3 1.235 2.978 0.005 4.218
4 1.247 2.926 0.006 4.179
5 0.672 0.957 0.311 1.940
6 0.673 0.961 0.312 1.945
7 0.674 0.964 0.303 1.942
8 0.671 0.915 0.271 1.857
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.156 0.001 0.000 0.156
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.148
18 0.148 0.002 0.000 0.150
--------------------------------------------------
tot 9.17 15.67 1.22 26.05
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.535
User time (sec): 157.683
System time (sec): 0.852
Elapsed time (sec): 158.795
Maximum memory used (kb): 892224.
Average memory used (kb): N/A
Minor page faults: 172937
Major page faults: 0
Voluntary context switches: 3542