./iterations/neb0_image07_iter167_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 04:16:47
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 0.471 0.241 0.492- 6 1.64 5 1.64
2 0.599 0.466 0.418- 8 1.65 6 1.65
3 0.305 0.348 0.682- 7 1.65 5 1.65
4 0.354 0.544 0.507- 8 1.65 7 1.65
5 0.333 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.291 0.510 0.656- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.495 0.592 0.438- 16 1.48 17 1.49 4 1.65 2 1.65
9 0.344 0.100 0.662- 5 1.49
10 0.222 0.214 0.479- 5 1.49
11 0.665 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.658- 7 1.48
14 0.369 0.585 0.758- 7 1.48
15 0.348 0.897 0.494- 18 0.75
16 0.458 0.651 0.307- 8 1.48
17 0.563 0.691 0.527- 8 1.49
18 0.318 0.838 0.529- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470920930 0.241343610 0.492369630
0.598762260 0.465581220 0.418352580
0.304788060 0.348408500 0.682451200
0.353843720 0.543953370 0.507419770
0.332551910 0.222725520 0.578446630
0.616408110 0.304448730 0.451595030
0.290658100 0.510347710 0.656140010
0.495004670 0.592445590 0.438097790
0.343782630 0.100411010 0.662081260
0.222061130 0.213964980 0.478743850
0.664703230 0.236362340 0.328578410
0.713161620 0.282043860 0.563984040
0.147468110 0.548248130 0.658413580
0.368838050 0.584895290 0.757673590
0.347914760 0.897121340 0.493707440
0.457882630 0.650936980 0.306853200
0.563179600 0.691287280 0.526884390
0.318156460 0.837992350 0.529265430
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)
0.47092093 0.24134361 0.49236963
0.59876226 0.46558122 0.41835258
0.30478806 0.34840850 0.68245120
0.35384372 0.54395337 0.50741977
0.33255191 0.22272552 0.57844663
0.61640811 0.30444873 0.45159503
0.29065810 0.51034771 0.65614001
0.49500467 0.59244559 0.43809779
0.34378263 0.10041101 0.66208126
0.22206113 0.21396498 0.47874385
0.66470323 0.23636234 0.32857841
0.71316162 0.28204386 0.56398404
0.14746811 0.54824813 0.65841358
0.36883805 0.58489529 0.75767359
0.34791476 0.89712134 0.49370744
0.45788263 0.65093698 0.30685320
0.56317960 0.69128728 0.52688439
0.31815646 0.83799235 0.52926543
position of ions in cartesian coordinates (Angst):
4.70920930 2.41343610 4.92369630
5.98762260 4.65581220 4.18352580
3.04788060 3.48408500 6.82451200
3.53843720 5.43953370 5.07419770
3.32551910 2.22725520 5.78446630
6.16408110 3.04448730 4.51595030
2.90658100 5.10347710 6.56140010
4.95004670 5.92445590 4.38097790
3.43782630 1.00411010 6.62081260
2.22061130 2.13964980 4.78743850
6.64703230 2.36362340 3.28578410
7.13161620 2.82043860 5.63984040
1.47468110 5.48248130 6.58413580
3.68838050 5.84895290 7.57673590
3.47914760 8.97121340 4.93707440
4.57882630 6.50936980 3.06853200
5.63179600 6.91287280 5.26884390
3.18156460 8.37992350 5.29265430
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1334
Maximum index for augmentation-charges 4061 (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) : 0.3709540E+03 (-0.1431831E+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 = 1107.71222822
-Hartree energ DENC = -2899.85182552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14472743
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00031866
eigenvalues EBANDS = -269.77566006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.95396940 eV
energy without entropy = 370.95428806 energy(sigma->0) = 370.95407562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3677320E+03 (-0.3550647E+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 = 1107.71222822
-Hartree energ DENC = -2899.85182552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14472743
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00498508
eigenvalues EBANDS = -637.51296832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22196488 eV
energy without entropy = 3.21697980 energy(sigma->0) = 3.22030319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9946535E+02 (-0.9914690E+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 = 1107.71222822
-Hartree energ DENC = -2899.85182552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14472743
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437624
eigenvalues EBANDS = -736.98770821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.24338385 eV
energy without entropy = -96.25776009 energy(sigma->0) = -96.24817593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4763417E+01 (-0.4751530E+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 = 1107.71222822
-Hartree energ DENC = -2899.85182552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14472743
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01713331
eigenvalues EBANDS = -741.75388214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00680072 eV
energy without entropy = -101.02393402 energy(sigma->0) = -101.01251182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9957551E-01 (-0.9950253E-01)
number of electron 50.0000000 magnetization
augmentation part 2.6882973 magnetization
Broyden mixing:
rms(total) = 0.22565E+01 rms(broyden)= 0.22556E+01
rms(prec ) = 0.27578E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -2899.85182552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14472743
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01689708
eigenvalues EBANDS = -741.85322143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10637623 eV
energy without entropy = -101.12327331 energy(sigma->0) = -101.11200859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8564175E+01 (-0.3046621E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1221799 magnetization
Broyden mixing:
rms(total) = 0.11845E+01 rms(broyden)= 0.11842E+01
rms(prec ) = 0.13163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1897
1.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3000.88437704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92862187
PAW double counting = 3141.82422213 -3080.19189622
entropy T*S EENTRO = 0.02110684
eigenvalues EBANDS = -637.58725847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54220147 eV
energy without entropy = -92.56330832 energy(sigma->0) = -92.54923709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8457852E+00 (-0.1724757E+00)
number of electron 50.0000000 magnetization
augmentation part 2.0360306 magnetization
Broyden mixing:
rms(total) = 0.47780E+00 rms(broyden)= 0.47774E+00
rms(prec ) = 0.58130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1136 1.4355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3027.19307058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08419752
PAW double counting = 4839.25943727 -4777.74621154
entropy T*S EENTRO = 0.01906642
eigenvalues EBANDS = -612.46721473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69641623 eV
energy without entropy = -91.71548265 energy(sigma->0) = -91.70277170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3691620E+00 (-0.5220577E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0551379 magnetization
Broyden mixing:
rms(total) = 0.16432E+00 rms(broyden)= 0.16430E+00
rms(prec ) = 0.22302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4754
2.2020 1.1121 1.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3042.63144356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36119551
PAW double counting = 5591.83931387 -5530.33470163
entropy T*S EENTRO = 0.01652394
eigenvalues EBANDS = -597.92552174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32725420 eV
energy without entropy = -91.34377814 energy(sigma->0) = -91.33276218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8156650E-01 (-0.1317600E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0576379 magnetization
Broyden mixing:
rms(total) = 0.42125E-01 rms(broyden)= 0.42104E-01
rms(prec ) = 0.84653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
2.4210 1.0986 1.0986 1.6622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3058.40411371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36073194
PAW double counting = 5892.51469813 -5831.06307691
entropy T*S EENTRO = 0.01615586
eigenvalues EBANDS = -583.01746243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24568770 eV
energy without entropy = -91.26184356 energy(sigma->0) = -91.25107299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) : 0.8376690E-02 (-0.4141043E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0474216 magnetization
Broyden mixing:
rms(total) = 0.29200E-01 rms(broyden)= 0.29189E-01
rms(prec ) = 0.52497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6540
2.4840 2.4840 0.9600 1.1710 1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3067.93065111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73100770
PAW double counting = 5904.52407666 -5843.08662857
entropy T*S EENTRO = 0.01680940
eigenvalues EBANDS = -573.83930450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23731101 eV
energy without entropy = -91.25412042 energy(sigma->0) = -91.24291415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4138308E-02 (-0.1121234E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0538627 magnetization
Broyden mixing:
rms(total) = 0.13384E-01 rms(broyden)= 0.13377E-01
rms(prec ) = 0.29287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
2.7593 1.8331 1.8331 0.9722 1.1876 1.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3069.52681135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65896872
PAW double counting = 5829.09763868 -5767.61555383
entropy T*S EENTRO = 0.01700342
eigenvalues EBANDS = -572.22007437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24144932 eV
energy without entropy = -91.25845274 energy(sigma->0) = -91.24711713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2833710E-02 (-0.2620408E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0532302 magnetization
Broyden mixing:
rms(total) = 0.89806E-02 rms(broyden)= 0.89797E-02
rms(prec ) = 0.18482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7459
3.4417 2.5409 1.9443 0.9874 1.0087 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3072.43371727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76073332
PAW double counting = 5847.82382720 -5786.34185794
entropy T*S EENTRO = 0.01696927
eigenvalues EBANDS = -569.41761703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24428303 eV
energy without entropy = -91.26125230 energy(sigma->0) = -91.24993945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3734923E-02 (-0.1104470E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0530508 magnetization
Broyden mixing:
rms(total) = 0.55635E-02 rms(broyden)= 0.55625E-02
rms(prec ) = 0.10158E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7542
3.8129 2.4828 2.1316 0.9328 1.1404 1.1404 1.1963 1.1963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3073.92291999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75932683
PAW double counting = 5837.92349503 -5776.43559678
entropy T*S EENTRO = 0.01704685
eigenvalues EBANDS = -567.93674931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24801795 eV
energy without entropy = -91.26506481 energy(sigma->0) = -91.25370024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2796392E-02 (-0.5560172E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0524043 magnetization
Broyden mixing:
rms(total) = 0.31963E-02 rms(broyden)= 0.31942E-02
rms(prec ) = 0.60595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
5.0681 2.5913 2.3420 0.9181 1.0747 1.2070 1.2070 1.1425 1.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.56271513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77077569
PAW double counting = 5846.10901369 -5784.62358056
entropy T*S EENTRO = 0.01722773
eigenvalues EBANDS = -567.30891518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25081434 eV
energy without entropy = -91.26804207 energy(sigma->0) = -91.25655692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1781345E-02 (-0.2513157E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0515319 magnetization
Broyden mixing:
rms(total) = 0.32821E-02 rms(broyden)= 0.32812E-02
rms(prec ) = 0.48080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8910
5.7664 2.7066 2.3022 1.8505 0.9399 0.9399 1.1059 1.1059 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.93981365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78029750
PAW double counting = 5850.62959352 -5789.14672597
entropy T*S EENTRO = 0.01722194
eigenvalues EBANDS = -566.94054845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25259569 eV
energy without entropy = -91.26981763 energy(sigma->0) = -91.25833634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1366416E-02 (-0.1719715E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0520330 magnetization
Broyden mixing:
rms(total) = 0.11586E-02 rms(broyden)= 0.11578E-02
rms(prec ) = 0.21082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
6.7694 3.1090 2.4550 2.1151 1.0712 1.0712 1.1610 1.1610 1.0918 0.9418
0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.88517311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76959931
PAW double counting = 5846.03407759 -5784.55009815
entropy T*S EENTRO = 0.01719804
eigenvalues EBANDS = -566.98694520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25396211 eV
energy without entropy = -91.27116014 energy(sigma->0) = -91.25969478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.6034403E-03 (-0.7147898E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0525945 magnetization
Broyden mixing:
rms(total) = 0.11560E-02 rms(broyden)= 0.11553E-02
rms(prec ) = 0.16015E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0941
7.2773 3.8044 2.6493 2.2170 1.8266 1.0795 1.0795 1.1409 1.1409 0.9300
0.9917 0.9917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.81330612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76415975
PAW double counting = 5844.48335005 -5782.99838209
entropy T*S EENTRO = 0.01719537
eigenvalues EBANDS = -567.05496191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25456555 eV
energy without entropy = -91.27176091 energy(sigma->0) = -91.26029733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 583
total energy-change (2. order) :-0.3265961E-03 (-0.4086280E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0522950 magnetization
Broyden mixing:
rms(total) = 0.37973E-03 rms(broyden)= 0.37931E-03
rms(prec ) = 0.51715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0902
7.5687 4.2240 2.6804 2.3917 1.8212 1.0681 1.0681 1.1541 1.1541 1.0803
1.0233 1.0233 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.82948174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76602557
PAW double counting = 5845.78977739 -5784.30545251
entropy T*S EENTRO = 0.01720571
eigenvalues EBANDS = -567.04034598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25489214 eV
energy without entropy = -91.27209785 energy(sigma->0) = -91.26062738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6013994E-04 (-0.4371884E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0522623 magnetization
Broyden mixing:
rms(total) = 0.16020E-03 rms(broyden)= 0.16016E-03
rms(prec ) = 0.26110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1451
7.8233 4.5665 2.6256 2.6256 2.2508 1.6908 1.0836 1.0836 1.1474 1.1474
1.0602 1.0602 0.9329 0.9329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.81417870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76518989
PAW double counting = 5845.93100143 -5784.44651299
entropy T*S EENTRO = 0.01720191
eigenvalues EBANDS = -567.05503323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25495228 eV
energy without entropy = -91.27215420 energy(sigma->0) = -91.26068625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.3899240E-04 (-0.5414860E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0522499 magnetization
Broyden mixing:
rms(total) = 0.15305E-03 rms(broyden)= 0.15297E-03
rms(prec ) = 0.18937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1433
7.9547 4.9278 3.0138 2.6591 2.2042 1.7801 1.0825 1.0825 1.1612 1.1612
1.1512 1.1512 0.9167 0.9512 0.9512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.81329501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76535423
PAW double counting = 5846.14572044 -5784.66124885
entropy T*S EENTRO = 0.01719768
eigenvalues EBANDS = -567.05609918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25499127 eV
energy without entropy = -91.27218895 energy(sigma->0) = -91.26072383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4565186E-05 (-0.8936595E-07)
number of electron 50.0000000 magnetization
augmentation part 2.0522499 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1107.71222822
-Hartree energ DENC = -3074.81364040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76534241
PAW double counting = 5845.99514173 -5784.51068897
entropy T*S EENTRO = 0.01720064
eigenvalues EBANDS = -567.05573066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25499584 eV
energy without entropy = -91.27219648 energy(sigma->0) = -91.26072939
--------------------------------------------------------------------------------------------------------
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 -79.7303 2 -79.6782 3 -79.6968 4 -79.7641 5 -93.1398
6 -93.1996 7 -93.1799 8 -93.1562 9 -39.6555 10 -39.6172
11 -39.6739 12 -39.6804 13 -39.8118 14 -39.7944 15 -40.5721
16 -39.7314 17 -39.6229 18 -40.5789
E-fermi : -5.7435 XC(G=0): -2.5794 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3599 2.00000
2 -23.8147 2.00000
3 -23.7634 2.00000
4 -23.2442 2.00000
5 -14.2010 2.00000
6 -13.1355 2.00000
7 -12.8918 2.00000
8 -11.0019 2.00000
9 -10.4116 2.00000
10 -9.6213 2.00000
11 -9.4108 2.00000
12 -9.3136 2.00000
13 -9.2234 2.00000
14 -9.0326 2.00000
15 -8.7464 2.00000
16 -8.5944 2.00000
17 -8.1375 2.00000
18 -7.7007 2.00000
19 -7.4782 2.00000
20 -7.2368 2.00000
21 -6.9747 2.00000
22 -6.9133 2.00000
23 -6.2702 2.00125
24 -6.1356 2.01813
25 -5.9004 1.97188
26 0.2004 0.00000
27 0.3282 0.00000
28 0.5342 0.00000
29 0.5609 0.00000
30 0.6736 0.00000
31 1.1756 0.00000
32 1.3847 0.00000
33 1.5176 0.00000
34 1.5766 0.00000
35 1.7731 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3604 2.00000
2 -23.8152 2.00000
3 -23.7638 2.00000
4 -23.2447 2.00000
5 -14.2012 2.00000
6 -13.1359 2.00000
7 -12.8921 2.00000
8 -11.0024 2.00000
9 -10.4103 2.00000
10 -9.6227 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
13.689 -16.774 -0.022 -0.023 -0.005 0.027 0.029 0.006
-16.774 20.583 0.028 0.029 0.006 -0.035 -0.037 -0.007
-0.022 0.028 -10.244 0.012 -0.040 12.654 -0.016 0.053
-0.023 0.029 0.012 -10.256 0.062 -0.016 12.670 -0.083
-0.005 0.006 -0.040 0.062 -10.364 0.053 -0.083 12.814
0.027 -0.035 12.654 -0.016 0.053 -15.550 0.021 -0.072
0.029 -0.037 -0.016 12.670 -0.083 0.021 -15.571 0.111
0.006 -0.007 0.053 -0.083 12.814 -0.072 0.111 -15.765
total augmentation occupancy for first ion, spin component: 1
3.027 0.583 0.077 0.076 0.014 0.031 0.031 0.005
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0.014 0.014 0.080 -0.120 2.500 0.055 -0.084 0.431
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0.005 0.002 0.055 -0.084 0.431 0.016 -0.024 0.083
------------------------ 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 341.25003 1108.23349 -341.77342 -59.06431 -129.65928 -713.30929
Hartree 989.92466 1593.76816 491.11948 -46.13973 -84.85636 -463.03011
E(xc) -204.38490 -203.98878 -204.74815 0.05948 -0.16787 -0.63772
Local -1905.71684 -3264.32983 -738.70483 107.49647 208.42835 1152.18293
n-local 15.38651 14.72184 15.15793 -1.15509 0.58356 0.90942
augment 7.33561 7.05820 7.85772 0.08761 0.09394 0.75142
Kinetic 745.43758 734.25380 760.44650 -0.79674 5.70775 22.86643
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2342957 -2.7500706 -3.1117144 0.4877035 0.1300787 -0.2669166
in kB -5.1819153 -4.4061007 -4.9855182 0.7813875 0.2084092 -0.4276477
external PRESSURE = -4.8578448 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.173E+03 0.644E+02 0.294E+02 -.182E+03 -.737E+02 0.188E+01 0.878E+01 0.938E+01 0.234E-03 -.192E-03 -.506E-04
-.188E+03 -.690E+02 0.113E+03 0.204E+03 0.753E+02 -.123E+03 -.163E+02 -.641E+01 0.102E+02 0.364E-03 0.183E-03 -.273E-03
0.978E+02 0.647E+02 -.215E+03 -.100E+03 -.724E+02 0.239E+03 0.236E+01 0.767E+01 -.244E+02 -.228E-03 -.173E-04 0.231E-03
0.126E+03 -.118E+03 0.778E+02 -.141E+03 0.116E+03 -.930E+02 0.150E+02 0.265E+01 0.153E+02 -.162E-03 0.231E-03 -.202E-03
0.102E+03 0.151E+03 -.132E+02 -.104E+03 -.154E+03 0.129E+02 0.241E+01 0.284E+01 0.310E+00 -.297E-03 -.121E-03 0.223E-03
-.167E+03 0.912E+02 0.339E+02 0.170E+03 -.935E+02 -.342E+02 -.261E+01 0.242E+01 0.274E+00 0.282E-03 0.468E-03 -.182E-03
0.100E+03 -.112E+03 -.128E+03 -.101E+03 0.114E+03 0.130E+03 0.774E+00 -.205E+01 -.192E+01 0.253E-04 0.120E-03 -.572E-04
-.513E+02 -.162E+03 0.729E+02 0.516E+02 0.166E+03 -.731E+02 -.137E+00 -.357E+01 0.262E+00 0.887E-04 -.225E-03 -.177E-04
0.554E+01 0.425E+02 -.290E+02 -.531E+01 -.451E+02 0.308E+02 -.243E+00 0.264E+01 -.181E+01 -.243E-04 -.884E-04 0.457E-04
0.437E+02 0.194E+02 0.291E+02 -.460E+02 -.196E+02 -.312E+02 0.233E+01 0.187E+00 0.213E+01 -.596E-04 -.157E-04 -.505E-05
-.277E+02 0.270E+02 0.400E+02 0.287E+02 -.284E+02 -.426E+02 -.104E+01 0.147E+01 0.265E+01 0.377E-04 -.165E-04 -.511E-04
-.423E+02 0.148E+02 -.287E+02 0.442E+02 -.151E+02 0.309E+02 -.201E+01 0.498E+00 -.232E+01 0.540E-04 0.115E-04 0.256E-04
0.491E+02 -.200E+02 -.126E+02 -.523E+02 0.209E+02 0.126E+02 0.313E+01 -.818E+00 -.591E-01 -.325E-04 0.145E-04 0.359E-04
-.117E+02 -.301E+02 -.454E+02 0.135E+02 0.318E+02 0.477E+02 -.169E+01 -.162E+01 -.219E+01 0.119E-04 0.596E-04 0.664E-04
-.146E+01 -.171E+02 0.133E+02 0.344E+01 0.211E+02 -.157E+02 -.199E+01 -.397E+01 0.238E+01 0.153E-04 -.211E-04 0.362E-04
0.544E+01 -.290E+02 0.468E+02 -.616E+01 0.302E+02 -.497E+02 0.837E+00 -.128E+01 0.283E+01 0.148E-04 0.361E-04 -.428E-04
-.288E+02 -.405E+02 -.189E+02 0.302E+02 0.425E+02 0.207E+02 -.144E+01 -.208E+01 -.186E+01 -.124E-04 0.424E-04 0.143E-05
0.175E+02 0.279E+01 -.952E+01 -.195E+02 -.670E+01 0.119E+02 0.201E+01 0.395E+01 -.239E+01 0.421E-04 0.375E-04 0.141E-04
-----------------------------------------------------------------------------------------------
-.334E+01 -.113E+02 -.884E+01 0.178E-13 -.417E-13 0.604E-13 0.333E+01 0.113E+02 0.882E+01 0.353E-03 0.505E-03 -.201E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70921 2.41344 4.92370 0.025023 -0.128896 0.092316
5.98762 4.65581 4.18353 -0.050622 -0.151135 0.094446
3.04788 3.48408 6.82451 0.081501 -0.069785 -0.097709
3.53844 5.43953 5.07420 -0.145945 0.097381 0.084224
3.32552 2.22726 5.78447 -0.033298 -0.109579 0.028017
6.16408 3.04449 4.51595 -0.034974 0.154539 -0.075837
2.90658 5.10348 6.56140 0.081504 0.022179 -0.106413
4.95005 5.92446 4.38098 0.233121 0.013593 0.044260
3.43783 1.00411 6.62081 -0.012870 0.038574 -0.007286
2.22061 2.13965 4.78744 -0.008002 -0.016954 0.065208
6.64703 2.36362 3.28578 -0.029608 0.032284 -0.007689
7.13162 2.82044 5.63984 -0.117003 0.175231 -0.091386
1.47468 5.48248 6.58414 -0.072324 0.029203 -0.051310
3.68838 5.84895 7.57674 0.033691 -0.008225 0.164838
3.47915 8.97121 4.93707 -0.009962 -0.027106 0.001740
4.57883 6.50937 3.06853 0.110005 -0.056243 -0.059250
5.63180 6.91287 5.26884 -0.035016 -0.028728 -0.051647
3.18156 8.37992 5.29265 -0.015221 0.033666 -0.026524
-----------------------------------------------------------------------------------
total drift: -0.013912 0.013853 -0.017482
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2549958400 eV
energy without entropy= -91.2721964793 energy(sigma->0) = -91.26072939
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.236 2.965 0.005 4.206
3 1.242 2.959 0.006 4.207
4 1.238 2.968 0.005 4.212
5 0.672 0.953 0.303 1.928
6 0.670 0.948 0.303 1.921
7 0.677 0.963 0.302 1.942
8 0.674 0.953 0.302 1.929
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.151
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 154.450
User time (sec): 153.662
System time (sec): 0.788
Elapsed time (sec): 154.602
Maximum memory used (kb): 883724.
Average memory used (kb): N/A
Minor page faults: 164464
Major page faults: 0
Voluntary context switches: 2100