iterations/neb0_image06_iter166_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 04:14:00
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.228 0.485- 6 1.64 5 1.65
2 0.568 0.472 0.445- 6 1.62 8 1.62
3 0.305 0.356 0.661- 7 1.64 5 1.65
4 0.331 0.576 0.509- 7 1.66 8 1.70
5 0.331 0.223 0.568- 9 1.49 10 1.49 3 1.65 1 1.65
6 0.609 0.316 0.452- 11 1.50 12 1.51 2 1.62 1 1.64
7 0.284 0.518 0.658- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.485 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.107 0.660- 5 1.49
10 0.225 0.207 0.464- 5 1.49
11 0.664 0.281 0.317- 6 1.50
12 0.709 0.297 0.563- 6 1.51
13 0.142 0.541 0.700- 7 1.50
14 0.374 0.583 0.757- 7 1.49
15 0.393 0.818 0.514- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.702 0.520- 8 1.51
18 0.328 0.779 0.509- 15 0.76
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)
0.473672840 0.227797670 0.484801170
0.567795680 0.472258770 0.444906450
0.305012140 0.355963860 0.660655850
0.331499780 0.575717990 0.509148940
0.331240150 0.222715680 0.567689340
0.608697740 0.315749580 0.452159230
0.284164340 0.518238920 0.657698910
0.485192060 0.611835340 0.445251910
0.337901130 0.106672810 0.660113900
0.224907530 0.207226850 0.464343280
0.663659510 0.281004370 0.316641300
0.708547210 0.296570590 0.563444090
0.141913600 0.540643710 0.699526020
0.373622870 0.583437670 0.756865330
0.393354340 0.817801410 0.514372040
0.471361020 0.657194890 0.303876190
0.579371100 0.702429220 0.520207510
0.328172880 0.779258480 0.509356610
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)
0.47367284 0.22779767 0.48480117
0.56779568 0.47225877 0.44490645
0.30501214 0.35596386 0.66065585
0.33149978 0.57571799 0.50914894
0.33124015 0.22271568 0.56768934
0.60869774 0.31574958 0.45215923
0.28416434 0.51823892 0.65769891
0.48519206 0.61183534 0.44525191
0.33790113 0.10667281 0.66011390
0.22490753 0.20722685 0.46434328
0.66365951 0.28100437 0.31664130
0.70854721 0.29657059 0.56344409
0.14191360 0.54064371 0.69952602
0.37362287 0.58343767 0.75686533
0.39335434 0.81780141 0.51437204
0.47136102 0.65719489 0.30387619
0.57937110 0.70242922 0.52020751
0.32817288 0.77925848 0.50935661
position of ions in cartesian coordinates (Angst):
4.73672840 2.27797670 4.84801170
5.67795680 4.72258770 4.44906450
3.05012140 3.55963860 6.60655850
3.31499780 5.75717990 5.09148940
3.31240150 2.22715680 5.67689340
6.08697740 3.15749580 4.52159230
2.84164340 5.18238920 6.57698910
4.85192060 6.11835340 4.45251910
3.37901130 1.06672810 6.60113900
2.24907530 2.07226850 4.64343280
6.63659510 2.81004370 3.16641300
7.08547210 2.96570590 5.63444090
1.41913600 5.40643710 6.99526020
3.73622870 5.83437670 7.56865330
3.93354340 8.17801410 5.14372040
4.71361020 6.57194890 3.03876190
5.79371100 7.02429220 5.20207510
3.28172880 7.79258480 5.09356610
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3709496E+03 (-0.1434336E+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 = 1140.65032652
-Hartree energ DENC = -2932.06502001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41067839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02031154
eigenvalues EBANDS = -270.75087505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.94961629 eV
energy without entropy = 370.96992783 energy(sigma->0) = 370.95638681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674275E+03 (-0.3557822E+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 = 1140.65032652
-Hartree energ DENC = -2932.06502001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41067839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479812
eigenvalues EBANDS = -638.20353291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52206810 eV
energy without entropy = 3.51726997 energy(sigma->0) = 3.52046872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9941407E+02 (-0.9908048E+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 = 1140.65032652
-Hartree energ DENC = -2932.06502001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41067839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01553760
eigenvalues EBANDS = -737.62834347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.89200299 eV
energy without entropy = -95.90754058 energy(sigma->0) = -95.89718219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4599006E+01 (-0.4586445E+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 = 1140.65032652
-Hartree energ DENC = -2932.06502001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41067839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02065134
eigenvalues EBANDS = -742.23246272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49100850 eV
energy without entropy = -100.51165984 energy(sigma->0) = -100.49789228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9104391E-01 (-0.9099242E-01)
number of electron 49.9999909 magnetization
augmentation part 2.6988555 magnetization
Broyden mixing:
rms(total) = 0.22577E+01 rms(broyden)= 0.22568E+01
rms(prec ) = 0.27589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -2932.06502001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41067839
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02036471
eigenvalues EBANDS = -742.32322000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58205242 eV
energy without entropy = -100.60241712 energy(sigma->0) = -100.58884065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8575957E+01 (-0.3078311E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1332186 magnetization
Broyden mixing:
rms(total) = 0.11820E+01 rms(broyden)= 0.11817E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3033.85511167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13199460
PAW double counting = 3139.31845928 -3077.69296423
entropy T*S EENTRO = 0.02024191
eigenvalues EBANDS = -637.21419278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00609517 eV
energy without entropy = -92.02633708 energy(sigma->0) = -92.01284247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8180811E+00 (-0.1722281E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0429058 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48003E+00
rms(prec ) = 0.58485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2645
1.1215 1.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3060.57602961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24689473
PAW double counting = 4832.59343416 -4771.09094503
entropy T*S EENTRO = 0.01771010
eigenvalues EBANDS = -611.66455612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18801405 eV
energy without entropy = -91.20572416 energy(sigma->0) = -91.19391742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3735760E+00 (-0.5317683E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0638920 magnetization
Broyden mixing:
rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00
rms(prec ) = 0.23024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1889 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3075.95528367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47668696
PAW double counting = 5557.37615077 -5495.87525226
entropy T*S EENTRO = 0.01547691
eigenvalues EBANDS = -597.13769444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81443801 eV
energy without entropy = -90.82991492 energy(sigma->0) = -90.81959698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9069980E-01 (-0.1309130E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0651761 magnetization
Broyden mixing:
rms(total) = 0.42315E-01 rms(broyden)= 0.42291E-01
rms(prec ) = 0.86785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5268
2.3824 1.0891 1.0891 1.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3092.40487118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49774479
PAW double counting = 5860.14604087 -5798.70076854
entropy T*S EENTRO = 0.01471479
eigenvalues EBANDS = -581.56207666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72373821 eV
energy without entropy = -90.73845300 energy(sigma->0) = -90.72864314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1003700E-01 (-0.3538372E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0568615 magnetization
Broyden mixing:
rms(total) = 0.27971E-01 rms(broyden)= 0.27961E-01
rms(prec ) = 0.53776E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6488
2.5038 2.5038 0.9476 1.1443 1.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3101.41525136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84834344
PAW double counting = 5872.45631697 -5811.02198813
entropy T*S EENTRO = 0.01480317
eigenvalues EBANDS = -572.88140301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71370121 eV
energy without entropy = -90.72850438 energy(sigma->0) = -90.71863560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4012074E-02 (-0.8834967E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0618923 magnetization
Broyden mixing:
rms(total) = 0.13948E-01 rms(broyden)= 0.13942E-01
rms(prec ) = 0.29856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
2.6615 2.1505 1.4534 0.9693 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3104.21190740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82132176
PAW double counting = 5793.93116531 -5732.45621727
entropy T*S EENTRO = 0.01481363
eigenvalues EBANDS = -570.10236703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71771328 eV
energy without entropy = -90.73252692 energy(sigma->0) = -90.72265116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2795450E-02 (-0.1787314E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0608951 magnetization
Broyden mixing:
rms(total) = 0.84579E-02 rms(broyden)= 0.84572E-02
rms(prec ) = 0.19300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
3.5633 2.5021 2.0922 1.1317 1.1317 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3106.66440546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90524822
PAW double counting = 5812.40372407 -5750.92806595
entropy T*S EENTRO = 0.01464020
eigenvalues EBANDS = -567.73712752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72050873 eV
energy without entropy = -90.73514894 energy(sigma->0) = -90.72538880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4091498E-02 (-0.1731062E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0611012 magnetization
Broyden mixing:
rms(total) = 0.63548E-02 rms(broyden)= 0.63529E-02
rms(prec ) = 0.11013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7127
3.5699 2.4629 2.1488 0.9321 1.1197 1.1197 1.1743 1.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3108.52565680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91601688
PAW double counting = 5805.66181569 -5744.17808081
entropy T*S EENTRO = 0.01457979
eigenvalues EBANDS = -565.89875270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72460023 eV
energy without entropy = -90.73918002 energy(sigma->0) = -90.72946016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.3403980E-02 (-0.1330347E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0602072 magnetization
Broyden mixing:
rms(total) = 0.48387E-02 rms(broyden)= 0.48351E-02
rms(prec ) = 0.77712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
5.2012 2.6634 2.2435 1.4451 1.1254 1.1254 0.8929 1.0067 1.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.15061840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92424578
PAW double counting = 5810.68069059 -5749.20091642
entropy T*S EENTRO = 0.01482413
eigenvalues EBANDS = -565.28170761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72800421 eV
energy without entropy = -90.74282834 energy(sigma->0) = -90.73294559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1616876E-02 (-0.3553213E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0597848 magnetization
Broyden mixing:
rms(total) = 0.47012E-02 rms(broyden)= 0.47006E-02
rms(prec ) = 0.65285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
5.7086 2.7141 2.3087 1.7553 1.1118 1.1118 0.9509 0.9509 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.45501185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92681915
PAW double counting = 5813.90472722 -5752.42592974
entropy T*S EENTRO = 0.01478524
eigenvalues EBANDS = -564.98048882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72962109 eV
energy without entropy = -90.74440632 energy(sigma->0) = -90.73454950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1109188E-02 (-0.4083485E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0598480 magnetization
Broyden mixing:
rms(total) = 0.19817E-02 rms(broyden)= 0.19788E-02
rms(prec ) = 0.30613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
6.7243 3.0812 2.5634 1.9733 1.1587 1.1587 1.0805 1.0214 0.9001 0.9858
0.9858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.48063335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92396188
PAW double counting = 5813.28919223 -5751.81005738
entropy T*S EENTRO = 0.01468735
eigenvalues EBANDS = -564.95335872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73073027 eV
energy without entropy = -90.74541762 energy(sigma->0) = -90.73562606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8680760E-03 (-0.1546528E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0604574 magnetization
Broyden mixing:
rms(total) = 0.15928E-02 rms(broyden)= 0.15919E-02
rms(prec ) = 0.21037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9959
7.0708 3.5225 2.5523 2.1560 1.5505 1.1443 1.1443 0.9184 1.0182 1.0182
0.9274 0.9274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.36708729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91607288
PAW double counting = 5811.28410665 -5749.80352240
entropy T*S EENTRO = 0.01469107
eigenvalues EBANDS = -565.06133697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73159835 eV
energy without entropy = -90.74628942 energy(sigma->0) = -90.73649537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3021766E-03 (-0.2744453E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0605306 magnetization
Broyden mixing:
rms(total) = 0.12383E-02 rms(broyden)= 0.12382E-02
rms(prec ) = 0.15756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
7.4335 4.1320 2.6817 2.4278 1.8084 0.9890 0.9890 1.1469 1.1469 1.0461
1.0461 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.34154093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91450729
PAW double counting = 5810.28546285 -5748.80449830
entropy T*S EENTRO = 0.01469432
eigenvalues EBANDS = -565.08600346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73190053 eV
energy without entropy = -90.74659484 energy(sigma->0) = -90.73679863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.1365835E-03 (-0.2876034E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0603215 magnetization
Broyden mixing:
rms(total) = 0.27243E-03 rms(broyden)= 0.27152E-03
rms(prec ) = 0.38554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9972
7.5203 4.1372 2.5921 2.4085 1.8608 0.9869 0.9869 1.1694 1.1694 1.1176
1.1176 1.0398 0.9606 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.33797811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91497830
PAW double counting = 5810.92984206 -5749.44919155
entropy T*S EENTRO = 0.01471951
eigenvalues EBANDS = -565.08988505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73203711 eV
energy without entropy = -90.74675662 energy(sigma->0) = -90.73694362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2881891E-04 (-0.6898033E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0603119 magnetization
Broyden mixing:
rms(total) = 0.26257E-03 rms(broyden)= 0.26236E-03
rms(prec ) = 0.34245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0437
7.8316 4.6944 2.6766 2.6766 1.9846 1.7093 0.9942 0.9942 1.1341 1.1341
1.0599 1.0599 0.8966 0.8966 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.33995456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91521586
PAW double counting = 5811.25246550 -5749.77184845
entropy T*S EENTRO = 0.01471907
eigenvalues EBANDS = -565.08814107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73206593 eV
energy without entropy = -90.74678500 energy(sigma->0) = -90.73697229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2009098E-04 (-0.3000737E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0602992 magnetization
Broyden mixing:
rms(total) = 0.34031E-03 rms(broyden)= 0.34027E-03
rms(prec ) = 0.42337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9968
7.8899 4.7628 2.7548 2.7276 1.8153 1.8153 1.0949 1.0949 1.1461 1.1461
0.9521 0.9521 0.9978 0.9978 0.9239 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.34439155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91542185
PAW double counting = 5811.27108402 -5749.79058169
entropy T*S EENTRO = 0.01471986
eigenvalues EBANDS = -565.08381622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73208602 eV
energy without entropy = -90.74680588 energy(sigma->0) = -90.73699264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3099251E-05 (-0.5123644E-07)
number of electron 49.9999924 magnetization
augmentation part 2.0602992 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.65032652
-Hartree energ DENC = -3109.34605515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91545560
PAW double counting = 5811.23485982 -5749.75439482
entropy T*S EENTRO = 0.01471688
eigenvalues EBANDS = -565.08214918
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73208912 eV
energy without entropy = -90.74680600 energy(sigma->0) = -90.73699475
--------------------------------------------------------------------------------------------------------
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 -79.5966 2 -79.6372 3 -79.7241 4 -79.6349 5 -93.1058
6 -93.0932 7 -93.1918 8 -93.2884 9 -39.5976 10 -39.6010
11 -39.5783 12 -39.5610 13 -39.8076 14 -39.6247 15 -40.6617
16 -39.7596 17 -39.6721 18 -40.8257
E-fermi : -5.6558 XC(G=0): -2.5687 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2943 2.00000
2 -23.8101 2.00000
3 -23.6573 2.00000
4 -23.1581 2.00000
5 -14.2597 2.00000
6 -13.2037 2.00000
7 -12.8309 2.00000
8 -11.0947 2.00000
9 -10.6874 2.00000
10 -9.7223 2.00000
11 -9.5728 2.00000
12 -9.2723 2.00000
13 -9.1828 2.00000
14 -8.8372 2.00000
15 -8.6364 2.00000
16 -8.4003 2.00000
17 -8.1701 2.00000
18 -7.5161 2.00000
19 -7.4377 2.00000
20 -7.1418 2.00000
21 -7.0351 2.00000
22 -6.4946 2.00000
23 -6.2033 2.00075
24 -6.0912 2.00866
25 -5.8150 1.97822
26 0.1375 0.00000
27 0.2165 0.00000
28 0.4013 0.00000
29 0.6470 0.00000
30 0.8505 0.00000
31 1.3627 0.00000
32 1.4320 0.00000
33 1.4669 0.00000
34 1.5634 0.00000
35 1.5833 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2946 2.00000
2 -23.8106 2.00000
3 -23.6578 2.00000
4 -23.1586 2.00000
5 -14.2599 2.00000
6 -13.2040 2.00000
7 -12.8313 2.00000
8 -11.0953 2.00000
9 -10.6873 2.00000
10 -9.7205 2.00000
11 -9.5739 2.00000
12 -9.2757 2.00000
13 -9.1832 2.00000
14 -8.8373 2.00000
15 -8.6357 2.00000
16 -8.4010 2.00000
17 -8.1703 2.00000
18 -7.5170 2.00000
19 -7.4391 2.00000
20 -7.1423 2.00000
21 -7.0364 2.00000
22 -6.4959 2.00000
23 -6.2035 2.00075
24 -6.0904 2.00878
25 -5.8195 1.98927
26 0.1896 0.00000
27 0.3394 0.00000
28 0.3973 0.00000
29 0.6873 0.00000
30 0.7800 0.00000
31 1.1415 0.00000
32 1.4162 0.00000
33 1.4719 0.00000
34 1.5661 0.00000
35 1.7095 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2948 2.00000
2 -23.8106 2.00000
3 -23.6578 2.00000
4 -23.1585 2.00000
5 -14.2583 2.00000
6 -13.2050 2.00000
7 -12.8363 2.00000
8 -11.0830 2.00000
9 -10.6707 2.00000
10 -9.7832 2.00000
11 -9.5712 2.00000
12 -9.2714 2.00000
13 -9.1930 2.00000
14 -8.8127 2.00000
15 -8.6302 2.00000
16 -8.3582 2.00000
17 -8.1941 2.00000
18 -7.5119 2.00000
19 -7.4392 2.00000
20 -7.1283 2.00000
21 -7.0376 2.00000
22 -6.5271 2.00000
23 -6.2003 2.00081
24 -6.0908 2.00873
25 -5.8202 1.99096
26 0.2381 0.00000
27 0.3329 0.00000
28 0.4191 0.00000
29 0.5489 0.00000
30 0.9334 0.00000
31 1.1896 0.00000
32 1.2738 0.00000
33 1.5557 0.00000
34 1.6041 0.00000
35 1.7050 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2947 2.00000
2 -23.8107 2.00000
3 -23.6577 2.00000
4 -23.1586 2.00000
5 -14.2599 2.00000
6 -13.2039 2.00000
7 -12.8312 2.00000
8 -11.0952 2.00000
9 -10.6877 2.00000
10 -9.7225 2.00000
11 -9.5737 2.00000
12 -9.2728 2.00000
13 -9.1834 2.00000
14 -8.8369 2.00000
15 -8.6370 2.00000
16 -8.4008 2.00000
17 -8.1708 2.00000
18 -7.5169 2.00000
19 -7.4383 2.00000
20 -7.1425 2.00000
21 -7.0349 2.00000
22 -6.4958 2.00000
23 -6.2053 2.00071
24 -6.0913 2.00865
25 -5.8165 1.98201
26 0.1784 0.00000
27 0.3091 0.00000
28 0.5274 0.00000
29 0.6272 0.00000
30 0.7708 0.00000
31 0.8922 0.00000
32 1.3822 0.00000
33 1.4853 0.00000
34 1.6831 0.00000
35 1.7163 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2947 2.00000
2 -23.8106 2.00000
3 -23.6577 2.00000
4 -23.1585 2.00000
5 -14.2583 2.00000
6 -13.2049 2.00000
7 -12.8364 2.00000
8 -11.0830 2.00000
9 -10.6701 2.00000
10 -9.7811 2.00000
11 -9.5718 2.00000
12 -9.2743 2.00000
13 -9.1929 2.00000
14 -8.8122 2.00000
15 -8.6292 2.00000
16 -8.3582 2.00000
17 -8.1937 2.00000
18 -7.5119 2.00000
19 -7.4399 2.00000
20 -7.1281 2.00000
21 -7.0384 2.00000
22 -6.5272 2.00000
23 -6.1997 2.00082
24 -6.0895 2.00893
25 -5.8240 1.99976
26 0.2770 0.00000
27 0.4348 0.00000
28 0.5018 0.00000
29 0.5980 0.00000
30 0.9113 0.00000
31 1.0187 0.00000
32 1.3427 0.00000
33 1.3970 0.00000
34 1.5393 0.00000
35 1.6537 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2947 2.00000
2 -23.8106 2.00000
3 -23.6578 2.00000
4 -23.1584 2.00000
5 -14.2583 2.00000
6 -13.2049 2.00000
7 -12.8362 2.00000
8 -11.0829 2.00000
9 -10.6707 2.00000
10 -9.7831 2.00000
11 -9.5714 2.00000
12 -9.2715 2.00000
13 -9.1932 2.00000
14 -8.8120 2.00000
15 -8.6304 2.00000
16 -8.3580 2.00000
17 -8.1943 2.00000
18 -7.5119 2.00000
19 -7.4393 2.00000
20 -7.1280 2.00000
21 -7.0369 2.00000
22 -6.5274 2.00000
23 -6.2017 2.00078
24 -6.0898 2.00888
25 -5.8208 1.99237
26 0.2434 0.00000
27 0.3977 0.00000
28 0.4735 0.00000
29 0.6494 0.00000
30 0.9243 0.00000
31 1.0538 0.00000
32 1.2622 0.00000
33 1.3810 0.00000
34 1.5163 0.00000
35 1.6936 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2947 2.00000
2 -23.8105 2.00000
3 -23.6578 2.00000
4 -23.1585 2.00000
5 -14.2599 2.00000
6 -13.2039 2.00000
7 -12.8313 2.00000
8 -11.0952 2.00000
9 -10.6871 2.00000
10 -9.7203 2.00000
11 -9.5742 2.00000
12 -9.2758 2.00000
13 -9.1834 2.00000
14 -8.8366 2.00000
15 -8.6357 2.00000
16 -8.4011 2.00000
17 -8.1706 2.00000
18 -7.5168 2.00000
19 -7.4390 2.00000
20 -7.1423 2.00000
21 -7.0359 2.00000
22 -6.4957 2.00000
23 -6.2047 2.00072
24 -6.0897 2.00890
25 -5.8201 1.99087
26 0.1690 0.00000
27 0.3506 0.00000
28 0.5370 0.00000
29 0.7929 0.00000
30 0.8803 0.00000
31 0.9767 0.00000
32 1.2172 0.00000
33 1.3930 0.00000
34 1.5728 0.00000
35 1.6815 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2942 2.00000
2 -23.8102 2.00000
3 -23.6574 2.00000
4 -23.1582 2.00000
5 -14.2582 2.00000
6 -13.2047 2.00000
7 -12.8362 2.00000
8 -11.0826 2.00000
9 -10.6698 2.00000
10 -9.7808 2.00000
11 -9.5717 2.00000
12 -9.2742 2.00000
13 -9.1928 2.00000
14 -8.8112 2.00000
15 -8.6288 2.00000
16 -8.3579 2.00000
17 -8.1936 2.00000
18 -7.5112 2.00000
19 -7.4393 2.00000
20 -7.1272 2.00000
21 -7.0374 2.00000
22 -6.5264 2.00000
23 -6.2005 2.00080
24 -6.0881 2.00916
25 -5.8240 1.99970
26 0.2403 0.00000
27 0.4299 0.00000
28 0.5866 0.00000
29 0.6991 0.00000
30 1.0471 0.00000
31 1.1438 0.00000
32 1.2237 0.00000
33 1.3194 0.00000
34 1.4099 0.00000
35 1.7081 0.00000
--------------------------------------------------------------------------------------------------------
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
13.666 -16.743 -0.039 -0.024 0.002 0.049 0.030 -0.002
-16.743 20.544 0.049 0.030 -0.002 -0.062 -0.038 0.003
-0.039 0.049 -10.230 0.008 -0.041 12.633 -0.011 0.055
-0.024 0.030 0.008 -10.227 0.056 -0.011 12.630 -0.075
0.002 -0.002 -0.041 0.056 -10.332 0.055 -0.075 12.771
0.049 -0.062 12.633 -0.011 0.055 -15.520 0.015 -0.073
0.030 -0.038 -0.011 12.630 -0.075 0.015 -15.516 0.101
-0.002 0.003 0.055 -0.075 12.771 -0.073 0.101 -15.705
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.138 0.080 -0.009 0.056 0.033 -0.004
0.572 0.139 0.126 0.077 -0.007 0.025 0.015 -0.002
0.138 0.126 2.271 -0.029 0.088 0.279 -0.014 0.057
0.080 0.077 -0.029 2.273 -0.102 -0.014 0.278 -0.076
-0.009 -0.007 0.088 -0.102 2.469 0.057 -0.076 0.420
0.056 0.025 0.279 -0.014 0.057 0.039 -0.004 0.016
0.033 0.015 -0.014 0.278 -0.076 -0.004 0.039 -0.021
-0.004 -0.002 0.057 -0.076 0.420 0.016 -0.021 0.079
------------------------ 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 314.86686 1281.03190 -455.25057 -91.24248 -82.08121 -652.24006
Hartree 973.77337 1715.99376 419.57230 -63.27164 -60.78707 -431.05996
E(xc) -204.31828 -203.84512 -204.98937 -0.05966 0.00566 -0.51393
Local -1861.28082 -3555.20538 -558.93262 153.68639 142.25817 1065.24726
n-local 14.29918 13.71583 15.24752 0.42595 -0.40944 -0.25740
augment 7.37994 7.11053 8.05968 -0.00079 0.04927 0.67841
Kinetic 742.12954 735.46896 763.79752 -1.47502 1.15524 19.48191
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6171514 1.8035307 -4.9625045 -1.9372484 0.1906227 1.3362350
in kB -8.9996727 2.8895759 -7.9508122 -3.1038155 0.3054113 2.1408853
external PRESSURE = -4.6869696 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.192E+03 0.727E+02 0.430E+02 -.208E+03 -.824E+02 -.655E+00 0.158E+02 0.973E+01 0.160E-03 -.391E-03 -.283E-04
-.169E+03 -.597E+02 0.781E+02 0.177E+03 0.636E+02 -.797E+02 -.835E+01 -.385E+01 0.164E+01 0.329E-03 0.208E-03 -.118E-03
0.981E+02 0.700E+02 -.186E+03 -.993E+02 -.764E+02 0.205E+03 0.126E+01 0.613E+01 -.187E+02 -.158E-03 -.157E-03 0.128E-02
0.147E+03 -.120E+03 0.801E+02 -.163E+03 0.123E+03 -.972E+02 0.172E+02 -.364E+01 0.170E+02 0.230E-03 0.210E-03 0.221E-03
0.106E+03 0.148E+03 -.114E+02 -.108E+03 -.151E+03 0.111E+02 0.227E+01 0.301E+01 0.202E+00 -.420E-03 0.981E-03 0.109E-02
-.177E+03 0.838E+02 0.451E+02 0.179E+03 -.836E+02 -.455E+02 -.206E+01 -.436E+00 0.394E+00 0.976E-04 0.556E-03 -.843E-04
0.101E+03 -.951E+02 -.139E+03 -.100E+03 0.963E+02 0.142E+03 -.428E+00 -.112E+01 -.341E+01 0.221E-04 -.158E-02 0.839E-03
-.540E+02 -.161E+03 0.730E+02 0.587E+02 0.162E+03 -.756E+02 -.500E+01 -.110E+01 0.268E+01 0.816E-03 -.145E-03 -.211E-03
0.740E+01 0.414E+02 -.308E+02 -.730E+01 -.439E+02 0.328E+02 -.162E+00 0.250E+01 -.199E+01 -.292E-04 -.532E-04 0.109E-03
0.422E+02 0.202E+02 0.302E+02 -.444E+02 -.205E+02 -.323E+02 0.222E+01 0.348E+00 0.221E+01 -.801E-04 -.159E-04 -.522E-05
-.296E+02 0.175E+02 0.436E+02 0.307E+02 -.184E+02 -.461E+02 -.113E+01 0.658E+00 0.281E+01 0.576E-04 -.154E-04 -.103E-03
-.437E+02 0.133E+02 -.279E+02 0.455E+02 -.136E+02 0.299E+02 -.202E+01 0.377E+00 -.227E+01 0.671E-04 0.139E-04 0.658E-04
0.468E+02 -.149E+02 -.233E+02 -.496E+02 0.155E+02 0.238E+02 0.294E+01 -.404E+00 -.975E+00 -.343E-04 -.591E-04 0.113E-03
-.147E+02 -.263E+02 -.478E+02 0.167E+02 0.277E+02 0.500E+02 -.190E+01 -.140E+01 -.212E+01 0.237E-04 0.922E-06 0.116E-03
-.131E+02 -.357E+02 -.248E+01 0.171E+02 0.388E+02 0.290E+01 -.419E+01 -.263E+01 -.415E+00 0.410E-04 0.103E-03 0.246E-04
-.161E+01 -.252E+02 0.498E+02 0.112E+01 0.262E+02 -.527E+02 0.227E+00 -.938E+00 0.303E+01 0.566E-04 0.724E-04 -.111E-03
-.357E+02 -.371E+02 -.152E+02 0.372E+02 0.389E+02 0.168E+02 -.203E+01 -.178E+01 -.147E+01 0.227E-04 0.621E-04 0.119E-04
0.301E+02 -.254E+02 0.258E+01 -.344E+02 0.235E+02 -.289E+01 0.440E+01 0.251E+01 0.269E+00 0.166E-05 0.134E-03 0.307E-04
-----------------------------------------------------------------------------------------------
-.256E+01 -.140E+02 -.857E+01 0.000E+00 -.355E-14 -.258E-13 0.255E+01 0.140E+02 0.855E+01 0.120E-02 -.758E-04 0.325E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73673 2.27798 4.84801 0.060585 -0.032858 0.058487
5.67796 4.72259 4.44906 0.299372 -0.037161 -0.048090
3.05012 3.55964 6.60656 0.103081 -0.358536 -0.075073
3.31500 5.75718 5.09149 0.496856 -0.093464 -0.071147
3.31240 2.22716 5.67689 0.167185 -0.202372 -0.130651
6.08698 3.15750 4.52159 0.109240 -0.271501 -0.025934
2.84164 5.18239 6.57699 0.217520 0.088987 0.065876
4.85192 6.11835 4.45252 -0.361569 -0.187531 0.151466
3.37901 1.06673 6.60114 -0.061868 -0.005193 0.024007
2.24908 2.07227 4.64343 -0.059465 0.058471 0.110709
6.63660 2.81004 3.16641 -0.096746 -0.174299 0.314185
7.08547 2.96571 5.63444 -0.157123 -0.011135 -0.270066
1.41914 5.40644 6.99526 0.128861 0.199683 -0.482607
3.73623 5.83438 7.56865 0.066147 -0.055016 0.143366
3.93354 8.17801 5.14372 -0.253601 0.475240 0.004658
4.71361 6.57195 3.03876 -0.268113 0.070502 0.187162
5.79371 7.02429 5.20208 -0.541448 -0.029469 0.081853
3.28173 7.79258 5.09357 0.151086 0.565652 -0.038201
-----------------------------------------------------------------------------------
total drift: -0.008706 -0.017827 -0.015158
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7320891200 eV
energy without entropy= -90.7468060035 energy(sigma->0) = -90.73699475
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.973 0.005 4.213
2 1.232 3.004 0.004 4.240
3 1.237 2.975 0.005 4.217
4 1.241 2.941 0.006 4.188
5 0.671 0.951 0.303 1.926
6 0.670 0.954 0.315 1.938
7 0.673 0.955 0.301 1.929
8 0.671 0.931 0.292 1.895
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.150
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.159 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.154 0.001 0.000 0.156
--------------------------------------------------
tot 9.15 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.240
User time (sec): 158.428
System time (sec): 0.812
Elapsed time (sec): 159.377
Maximum memory used (kb): 888412.
Average memory used (kb): N/A
Minor page faults: 149354
Major page faults: 0
Voluntary context switches: 2450