iterations/neb0_image02_iter162_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 04:02:45
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 0.464 0.251 0.489- 6 1.63 5 1.64
2 0.529 0.484 0.371- 6 1.64 8 1.65
3 0.320 0.363 0.689- 5 1.64 7 1.65
4 0.268 0.618 0.601- 18 0.97 7 1.65
5 0.329 0.240 0.581- 10 1.48 9 1.49 3 1.64 1 1.64
6 0.586 0.342 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.253 0.509 0.725- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.549 0.648 0.364- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.336 0.112 0.656- 5 1.49
10 0.211 0.243 0.490- 5 1.48
11 0.649 0.266 0.319- 6 1.48
12 0.685 0.372 0.539- 6 1.49
13 0.107 0.492 0.741- 7 1.48
14 0.320 0.557 0.849- 7 1.49
15 0.420 0.710 0.323- 8 1.49
16 0.656 0.683 0.266- 8 1.49
17 0.589 0.701 0.498- 8 1.50
18 0.341 0.682 0.601- 4 0.97
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)
0.464206000 0.251128290 0.489132650
0.529205830 0.484323470 0.370664800
0.319534040 0.362861980 0.688621280
0.267900220 0.617526330 0.601192730
0.328506290 0.239586180 0.580752070
0.586386070 0.342480030 0.430334810
0.252803920 0.509053420 0.724648130
0.548843580 0.647778390 0.363689770
0.336117450 0.111779970 0.656035290
0.210954230 0.242683570 0.490164320
0.649181680 0.266466710 0.319450910
0.684608000 0.371551270 0.538815800
0.106575800 0.491825110 0.741136750
0.320000720 0.557364910 0.848550650
0.420150640 0.710229800 0.323451580
0.655929180 0.682649580 0.265565080
0.588643270 0.701344570 0.497811170
0.340539170 0.681884350 0.601040350
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)
0.46420600 0.25112829 0.48913265
0.52920583 0.48432347 0.37066480
0.31953404 0.36286198 0.68862128
0.26790022 0.61752633 0.60119273
0.32850629 0.23958618 0.58075207
0.58638607 0.34248003 0.43033481
0.25280392 0.50905342 0.72464813
0.54884358 0.64777839 0.36368977
0.33611745 0.11177997 0.65603529
0.21095423 0.24268357 0.49016432
0.64918168 0.26646671 0.31945091
0.68460800 0.37155127 0.53881580
0.10657580 0.49182511 0.74113675
0.32000072 0.55736491 0.84855065
0.42015064 0.71022980 0.32345158
0.65592918 0.68264958 0.26556508
0.58864327 0.70134457 0.49781117
0.34053917 0.68188435 0.60104035
position of ions in cartesian coordinates (Angst):
4.64206000 2.51128290 4.89132650
5.29205830 4.84323470 3.70664800
3.19534040 3.62861980 6.88621280
2.67900220 6.17526330 6.01192730
3.28506290 2.39586180 5.80752070
5.86386070 3.42480030 4.30334810
2.52803920 5.09053420 7.24648130
5.48843580 6.47778390 3.63689770
3.36117450 1.11779970 6.56035290
2.10954230 2.42683570 4.90164320
6.49181680 2.66466710 3.19450910
6.84608000 3.71551270 5.38815800
1.06575800 4.91825110 7.41136750
3.20000720 5.57364910 8.48550650
4.20150640 7.10229800 3.23451580
6.55929180 6.82649580 2.65565080
5.88643270 7.01344570 4.97811170
3.40539170 6.81884350 6.01040350
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3640654E+03 (-0.1433101E+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 = 865.38327630
-Hartree energ DENC = -2659.54865445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85662323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00776442
eigenvalues EBANDS = -274.35840613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.06542136 eV
energy without entropy = 364.05765694 energy(sigma->0) = 364.06283322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3621900E+03 (-0.3500792E+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 = 865.38327630
-Hartree energ DENC = -2659.54865445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85662323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00850939
eigenvalues EBANDS = -636.54916660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.87540586 eV
energy without entropy = 1.86689647 energy(sigma->0) = 1.87256940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9750318E+02 (-0.9716662E+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 = 865.38327630
-Hartree energ DENC = -2659.54865445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85662323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02107760
eigenvalues EBANDS = -734.06491949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62777882 eV
energy without entropy = -95.64885643 energy(sigma->0) = -95.63480469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4607808E+01 (-0.4597026E+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 = 865.38327630
-Hartree energ DENC = -2659.54865445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85662323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657178
eigenvalues EBANDS = -738.67822155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23558670 eV
energy without entropy = -100.26215848 energy(sigma->0) = -100.24444396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9104866E-01 (-0.9101896E-01)
number of electron 50.0000183 magnetization
augmentation part 2.6717293 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2659.54865445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85662323
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02617025
eigenvalues EBANDS = -738.76886868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32663536 eV
energy without entropy = -100.35280561 energy(sigma->0) = -100.33535878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8643408E+01 (-0.3091582E+01)
number of electron 50.0000161 magnetization
augmentation part 2.1097380 magnetization
Broyden mixing:
rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01
rms(prec ) = 0.13060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2762.66226129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62869908
PAW double counting = 3108.61390236 -3047.03145337
entropy T*S EENTRO = 0.02336657
eigenvalues EBANDS = -632.27390797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68322714 eV
energy without entropy = -91.70659371 energy(sigma->0) = -91.69101600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8213418E+00 (-0.1844711E+00)
number of electron 50.0000158 magnetization
augmentation part 2.0214754 magnetization
Broyden mixing:
rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00
rms(prec ) = 0.59090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
1.1442 1.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2788.98887174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72927305
PAW double counting = 4745.00245174 -4683.53244592
entropy T*S EENTRO = 0.02213052
eigenvalues EBANDS = -607.11285043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86188530 eV
energy without entropy = -90.88401582 energy(sigma->0) = -90.86926214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3816067E+00 (-0.5602238E-01)
number of electron 50.0000158 magnetization
augmentation part 2.0453652 magnetization
Broyden mixing:
rms(total) = 0.16898E+00 rms(broyden)= 0.16896E+00
rms(prec ) = 0.23000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.2025 1.0996 1.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2803.80248818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95804030
PAW double counting = 5455.76966833 -5394.30031991
entropy T*S EENTRO = 0.02156554
eigenvalues EBANDS = -593.14517217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48027859 eV
energy without entropy = -90.50184413 energy(sigma->0) = -90.48746710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8641601E-01 (-0.1366321E-01)
number of electron 50.0000157 magnetization
augmentation part 2.0487171 magnetization
Broyden mixing:
rms(total) = 0.43104E-01 rms(broyden)= 0.43080E-01
rms(prec ) = 0.85650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.3848 1.1072 1.1072 1.5085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2819.87280235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99620432
PAW double counting = 5769.37176876 -5707.95918521
entropy T*S EENTRO = 0.02128952
eigenvalues EBANDS = -577.96956512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39386258 eV
energy without entropy = -90.41515210 energy(sigma->0) = -90.40095908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5558799E-02 (-0.4950364E-02)
number of electron 50.0000157 magnetization
augmentation part 2.0376749 magnetization
Broyden mixing:
rms(total) = 0.33076E-01 rms(broyden)= 0.33061E-01
rms(prec ) = 0.55171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.2440 2.2440 0.9120 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2828.73240049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37149637
PAW double counting = 5807.99176954 -5746.59417625
entropy T*S EENTRO = 0.02091000
eigenvalues EBANDS = -569.46433045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38830378 eV
energy without entropy = -90.40921378 energy(sigma->0) = -90.39527378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3419365E-02 (-0.7284215E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0401666 magnetization
Broyden mixing:
rms(total) = 0.13269E-01 rms(broyden)= 0.13268E-01
rms(prec ) = 0.32580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5432
2.6665 1.9911 1.0843 1.0843 1.2164 1.2164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2829.37599834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30634349
PAW double counting = 5754.39552350 -5692.96461716
entropy T*S EENTRO = 0.02098866
eigenvalues EBANDS = -568.79239078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39172314 eV
energy without entropy = -90.41271181 energy(sigma->0) = -90.39871936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3218780E-02 (-0.7551677E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0445843 magnetization
Broyden mixing:
rms(total) = 0.13740E-01 rms(broyden)= 0.13729E-01
rms(prec ) = 0.24250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
2.6390 2.6390 0.9682 1.1408 1.1408 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2831.86613135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37871389
PAW double counting = 5752.60326941 -5691.15857740
entropy T*S EENTRO = 0.02084205
eigenvalues EBANDS = -566.39148602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39494192 eV
energy without entropy = -90.41578398 energy(sigma->0) = -90.40188927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2633978E-02 (-0.2039018E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0427573 magnetization
Broyden mixing:
rms(total) = 0.83460E-02 rms(broyden)= 0.83439E-02
rms(prec ) = 0.15449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6450
3.3785 2.5485 2.0271 0.9235 1.0812 1.0812 1.0599 1.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2832.85023212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37033116
PAW double counting = 5734.06564918 -5672.61882080
entropy T*S EENTRO = 0.02076675
eigenvalues EBANDS = -565.40369755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39757590 eV
energy without entropy = -90.41834265 energy(sigma->0) = -90.40449815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3070486E-02 (-0.1353023E-03)
number of electron 50.0000157 magnetization
augmentation part 2.0414252 magnetization
Broyden mixing:
rms(total) = 0.68610E-02 rms(broyden)= 0.68586E-02
rms(prec ) = 0.10269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.2680 2.4286 2.4286 1.1471 1.1471 1.0567 0.8919 0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.36609943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41163915
PAW double counting = 5745.45038961 -5684.00414640
entropy T*S EENTRO = 0.02066144
eigenvalues EBANDS = -563.93151826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40064639 eV
energy without entropy = -90.42130783 energy(sigma->0) = -90.40753354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2058732E-02 (-0.3844874E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0405123 magnetization
Broyden mixing:
rms(total) = 0.50424E-02 rms(broyden)= 0.50414E-02
rms(prec ) = 0.73052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7881
5.2122 2.6830 2.3621 1.5057 1.0445 1.0445 1.0766 1.0766 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.89839355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42565387
PAW double counting = 5749.19266361 -5687.74885133
entropy T*S EENTRO = 0.02063393
eigenvalues EBANDS = -563.41283913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40270512 eV
energy without entropy = -90.42333905 energy(sigma->0) = -90.40958310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1452229E-02 (-0.9159345E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0427428 magnetization
Broyden mixing:
rms(total) = 0.37768E-02 rms(broyden)= 0.37717E-02
rms(prec ) = 0.52023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
5.8512 2.8241 2.6391 1.7583 1.0130 1.0130 1.1396 1.1396 1.1143 0.9379
0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.77020304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40645263
PAW double counting = 5742.20600209 -5680.75707802
entropy T*S EENTRO = 0.02065348
eigenvalues EBANDS = -563.52841199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40415735 eV
energy without entropy = -90.42481083 energy(sigma->0) = -90.41104184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.7710666E-03 (-0.1642574E-04)
number of electron 50.0000157 magnetization
augmentation part 2.0424773 magnetization
Broyden mixing:
rms(total) = 0.21917E-02 rms(broyden)= 0.21914E-02
rms(prec ) = 0.27528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8647
6.3524 2.9978 2.3176 2.3176 1.0343 1.0343 1.1462 1.1462 1.0989 1.0989
0.9311 0.9012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.86222536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40814571
PAW double counting = 5745.19751439 -5683.74991062
entropy T*S EENTRO = 0.02065173
eigenvalues EBANDS = -563.43753174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40492842 eV
energy without entropy = -90.42558014 energy(sigma->0) = -90.41181232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2823450E-03 (-0.7518086E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0422824 magnetization
Broyden mixing:
rms(total) = 0.75397E-03 rms(broyden)= 0.75268E-03
rms(prec ) = 0.10784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9354
6.9579 3.4321 2.4264 2.4264 1.5485 1.0383 1.0383 1.1883 1.1883 1.0726
1.0726 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.80836856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40461929
PAW double counting = 5745.62769486 -5684.17983304
entropy T*S EENTRO = 0.02062971
eigenvalues EBANDS = -563.48838053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40521076 eV
energy without entropy = -90.42584048 energy(sigma->0) = -90.41208733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 533
total energy-change (2. order) :-0.1497491E-03 (-0.2385308E-05)
number of electron 50.0000157 magnetization
augmentation part 2.0420030 magnetization
Broyden mixing:
rms(total) = 0.49347E-03 rms(broyden)= 0.49278E-03
rms(prec ) = 0.67704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9383
7.3553 3.9880 2.6371 2.2083 1.5974 1.0467 1.0467 1.1869 1.1869 1.1119
1.1119 0.9482 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.83623998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40649561
PAW double counting = 5747.31710468 -5685.86969164
entropy T*S EENTRO = 0.02061432
eigenvalues EBANDS = -563.46207098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40536051 eV
energy without entropy = -90.42597482 energy(sigma->0) = -90.41223195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3030018E-04 (-0.3192407E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0419946 magnetization
Broyden mixing:
rms(total) = 0.44122E-03 rms(broyden)= 0.44117E-03
rms(prec ) = 0.57442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9817
7.5025 4.2299 2.4791 2.2847 2.2847 1.0441 1.0441 1.2317 1.2317 1.3997
1.1681 1.1681 0.9064 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.83016909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40623118
PAW double counting = 5747.10022343 -5685.65272744
entropy T*S EENTRO = 0.02062564
eigenvalues EBANDS = -563.46800203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40539081 eV
energy without entropy = -90.42601645 energy(sigma->0) = -90.41226602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5294211E-04 (-0.9448616E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0420272 magnetization
Broyden mixing:
rms(total) = 0.30294E-03 rms(broyden)= 0.30278E-03
rms(prec ) = 0.39082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9762
7.7609 4.5566 2.7239 2.7239 2.1555 1.5940 1.0450 1.0450 1.0885 1.0885
1.1014 1.1014 0.9408 0.9408 0.8819 0.8714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.81481047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40578776
PAW double counting = 5746.04249505 -5684.59491674
entropy T*S EENTRO = 0.02063894
eigenvalues EBANDS = -563.48306578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40544375 eV
energy without entropy = -90.42608269 energy(sigma->0) = -90.41232340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4332641E-05 (-0.2498755E-06)
number of electron 50.0000157 magnetization
augmentation part 2.0420272 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.38327630
-Hartree energ DENC = -2834.81299072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40570760
PAW double counting = 5746.11473181 -5684.66708674
entropy T*S EENTRO = 0.02062833
eigenvalues EBANDS = -563.48486587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40544808 eV
energy without entropy = -90.42607641 energy(sigma->0) = -90.41232419
--------------------------------------------------------------------------------------------------------
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 -79.7078 2 -79.6855 3 -79.6375 4 -79.6602 5 -93.1057
6 -93.0970 7 -92.9615 8 -92.8243 9 -39.6917 10 -39.6532
11 -39.6211 12 -39.6294 13 -39.5280 14 -39.6423 15 -39.7992
16 -39.7488 17 -39.8211 18 -43.9961
E-fermi : -5.7963 XC(G=0): -2.6630 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0227 2.00000
3 -23.6704 2.00000
4 -23.3532 2.00000
5 -14.0903 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.574 0.050 0.020 -0.007 -0.063 -0.025 0.009
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-0.016 0.020 0.022 -10.263 0.067 -0.030 12.679 -0.090
0.005 -0.007 -0.044 0.067 -10.338 0.059 -0.090 12.779
0.049 -0.063 12.667 -0.030 0.059 -15.567 0.040 -0.079
0.020 -0.025 -0.030 12.679 -0.090 0.040 -15.583 0.121
-0.007 0.009 0.059 -0.090 12.779 -0.079 0.121 -15.717
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.136 0.052 -0.018 0.055 0.021 -0.007
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0.136 0.126 2.281 -0.044 0.088 0.285 -0.030 0.060
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-0.007 -0.003 0.060 -0.092 0.399 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -30.74003 943.60810 -47.48689 -13.59007 -136.91153 -595.59269
Hartree 723.96327 1366.17210 744.68312 -42.79886 -80.88230 -430.52712
E(xc) -204.27194 -203.50411 -204.42874 0.17347 -0.12535 -0.29070
Local -1274.16437 -2860.93456 -1291.06179 68.76366 211.98826 1014.34470
n-local 16.96416 16.82257 15.98195 0.29767 -0.44778 -0.23764
augment 7.29005 6.30715 8.13730 -0.78344 0.29923 0.40407
Kinetic 750.67947 721.02517 763.80919 -12.07366 6.00604 11.76200
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7463208 -2.9705266 -2.8327998 -0.0112315 -0.0734326 -0.1373738
in kB -4.4000930 -4.7593104 -4.5386477 -0.0179948 -0.1176521 -0.2200972
external PRESSURE = -4.5660170 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
-----------------------------------------------------------------------------------------------
-.425E+02 0.171E+03 0.513E+02 0.447E+02 -.187E+03 -.577E+02 -.227E+01 0.159E+02 0.641E+01 0.414E-04 -.295E-03 0.285E-03
-.181E+02 -.404E+02 0.128E+03 0.292E+01 0.358E+02 -.139E+03 0.152E+02 0.466E+01 0.106E+02 0.425E-03 0.434E-03 -.300E-03
0.175E+02 0.634E+02 -.157E+03 -.642E+01 -.674E+02 0.172E+03 -.110E+02 0.395E+01 -.144E+02 0.129E-03 -.483E-03 0.627E-03
0.105E+03 -.142E+03 0.515E+02 -.133E+03 0.137E+03 -.757E+02 0.283E+02 0.511E+01 0.241E+02 -.583E-03 0.702E-03 -.120E-03
0.101E+03 0.142E+03 -.412E+01 -.103E+03 -.144E+03 0.371E+01 0.291E+01 0.231E+01 0.406E+00 -.815E-03 -.442E-04 0.102E-02
-.159E+03 0.597E+02 0.310E+02 0.163E+03 -.605E+02 -.310E+02 -.380E+01 0.801E+00 0.695E-02 0.969E-03 0.111E-03 -.120E-03
0.845E+02 -.463E+02 -.142E+03 -.866E+02 0.481E+02 0.145E+03 0.201E+01 -.184E+01 -.238E+01 0.474E-04 0.654E-04 -.344E-03
-.440E+02 -.142E+03 0.477E+02 0.444E+02 0.146E+03 -.479E+02 -.341E+00 -.335E+01 0.161E+00 -.233E-04 0.466E-03 0.160E-05
0.608E+01 0.444E+02 -.238E+02 -.590E+01 -.472E+02 0.254E+02 -.162E+00 0.274E+01 -.162E+01 -.723E-04 -.104E-03 0.895E-04
0.443E+02 0.160E+02 0.270E+02 -.469E+02 -.159E+02 -.290E+02 0.251E+01 -.671E-01 0.196E+01 -.969E-04 -.527E-04 0.744E-04
-.309E+02 0.272E+02 0.355E+02 0.322E+02 -.289E+02 -.379E+02 -.136E+01 0.164E+01 0.240E+01 0.741E-04 -.739E-04 -.350E-04
-.442E+02 -.199E+00 -.274E+02 0.462E+02 0.791E+00 0.297E+02 -.207E+01 -.597E+00 -.228E+01 0.108E-03 -.179E-04 0.542E-04
0.490E+02 -.181E+00 -.185E+02 -.523E+02 -.215E+00 0.189E+02 0.318E+01 0.350E+00 -.347E+00 -.640E-04 -.379E-05 0.136E-04
-.969E+01 -.185E+02 -.454E+02 0.111E+02 0.195E+02 0.480E+02 -.141E+01 -.100E+01 -.264E+01 0.114E-04 0.423E-04 0.584E-04
0.246E+02 -.288E+02 0.223E+02 -.274E+02 0.301E+02 -.232E+02 0.275E+01 -.132E+01 0.859E+00 0.341E-04 0.546E-04 0.182E-04
-.299E+02 -.202E+02 0.284E+02 0.321E+02 0.210E+02 -.305E+02 -.222E+01 -.728E+00 0.204E+01 -.204E-04 0.559E-04 -.755E-05
-.218E+02 -.286E+02 -.246E+02 0.226E+02 0.296E+02 0.274E+02 -.855E+00 -.110E+01 -.269E+01 -.278E-04 0.685E-04 0.132E-04
-.564E+02 -.782E+02 -.266E+01 0.625E+02 0.837E+02 0.247E+01 -.610E+01 -.562E+01 0.216E+00 -.381E-03 -.213E-03 0.198E-04
-----------------------------------------------------------------------------------------------
-.252E+02 -.219E+02 -.227E+02 0.213E-13 -.284E-13 -.666E-14 0.252E+02 0.219E+02 0.227E+02 -.244E-03 0.713E-03 0.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64206 2.51128 4.89133 -0.045519 -0.042977 0.039738
5.29206 4.84323 3.70665 0.003843 0.032639 -0.010971
3.19534 3.62862 6.88621 0.058469 0.014353 0.020785
2.67900 6.17526 6.01193 0.077078 0.158560 -0.065113
3.28506 2.39586 5.80752 0.057953 0.046970 -0.006916
5.86386 3.42480 4.30335 0.103115 0.049639 -0.052991
2.52804 5.09053 7.24648 -0.082888 -0.050974 0.061251
5.48844 6.47778 3.63690 0.084432 -0.024763 -0.000483
3.36117 1.11780 6.56035 0.012672 -0.008800 0.027738
2.10954 2.42684 4.90164 -0.089461 -0.006279 -0.052121
6.49182 2.66467 3.19451 -0.001935 -0.034607 -0.023451
6.84608 3.71551 5.38816 -0.025707 -0.003814 0.026054
1.06576 4.91825 7.41137 -0.063288 -0.046133 0.044776
3.20001 5.57365 8.48551 0.012797 0.011146 -0.034662
4.20151 7.10230 3.23452 -0.051614 0.001616 -0.040052
6.55929 6.82650 2.65565 -0.036413 -0.001172 0.009226
5.88643 7.01345 4.97811 -0.025300 -0.016578 0.027493
3.40539 6.81884 6.01040 0.011766 -0.078828 0.029699
-----------------------------------------------------------------------------------
total drift: 0.019146 -0.010437 0.030194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4054480845 eV
energy without entropy= -90.4260764131 energy(sigma->0) = -90.41232419
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.219
2 1.234 2.973 0.005 4.213
3 1.236 2.974 0.005 4.215
4 1.244 2.948 0.010 4.203
5 0.671 0.959 0.309 1.939
6 0.670 0.961 0.311 1.942
7 0.674 0.963 0.301 1.939
8 0.686 0.979 0.204 1.870
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.625
User time (sec): 159.773
System time (sec): 0.852
Elapsed time (sec): 160.896
Maximum memory used (kb): 889804.
Average memory used (kb): N/A
Minor page faults: 171605
Major page faults: 0
Voluntary context switches: 4853