./iterations/neb0_image08_iter47_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 2024.09.29 22:39:57
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.215 0.488- 5 1.64 6 1.65
2 0.555 0.457 0.401- 6 1.63 8 1.65
3 0.333 0.355 0.673- 7 1.65 5 1.65
4 0.365 0.589 0.542- 8 1.66 7 1.66
5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.601 0.306 0.444- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.297 0.516 0.675- 14 1.49 13 1.49 3 1.65 4 1.66
8 0.504 0.605 0.453- 16 1.48 17 1.49 2 1.65 4 1.66
9 0.334 0.105 0.669- 5 1.48
10 0.216 0.223 0.486- 5 1.49
11 0.662 0.241 0.325- 6 1.48
12 0.698 0.320 0.556- 6 1.49
13 0.149 0.537 0.668- 7 1.49
14 0.352 0.573 0.800- 7 1.49
15 0.333 0.834 0.416- 18 0.74
16 0.480 0.681 0.328- 8 1.48
17 0.605 0.672 0.540- 8 1.49
18 0.320 0.821 0.487- 15 0.74
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)
0.470921510 0.215280840 0.487596170
0.555051810 0.457290880 0.400793630
0.332624690 0.355233490 0.673261910
0.365043490 0.589153800 0.542359390
0.334151180 0.221021020 0.577626900
0.601121160 0.306378650 0.443629020
0.296770820 0.515788030 0.674889410
0.504244280 0.605015450 0.453241890
0.333857910 0.104834160 0.669439640
0.216198130 0.223209830 0.486327990
0.662061530 0.241082240 0.325165910
0.697853230 0.319850200 0.556310100
0.149494900 0.536618760 0.668494960
0.352003760 0.573479720 0.800454780
0.332814510 0.834302940 0.415912060
0.479991930 0.681265230 0.328495260
0.605403830 0.672110780 0.539842230
0.320477450 0.820601960 0.487216760
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)
0.47092151 0.21528084 0.48759617
0.55505181 0.45729088 0.40079363
0.33262469 0.35523349 0.67326191
0.36504349 0.58915380 0.54235939
0.33415118 0.22102102 0.57762690
0.60112116 0.30637865 0.44362902
0.29677082 0.51578803 0.67488941
0.50424428 0.60501545 0.45324189
0.33385791 0.10483416 0.66943964
0.21619813 0.22320983 0.48632799
0.66206153 0.24108224 0.32516591
0.69785323 0.31985020 0.55631010
0.14949490 0.53661876 0.66849496
0.35200376 0.57347972 0.80045478
0.33281451 0.83430294 0.41591206
0.47999193 0.68126523 0.32849526
0.60540383 0.67211078 0.53984223
0.32047745 0.82060196 0.48721676
position of ions in cartesian coordinates (Angst):
4.70921510 2.15280840 4.87596170
5.55051810 4.57290880 4.00793630
3.32624690 3.55233490 6.73261910
3.65043490 5.89153800 5.42359390
3.34151180 2.21021020 5.77626900
6.01121160 3.06378650 4.43629020
2.96770820 5.15788030 6.74889410
5.04244280 6.05015450 4.53241890
3.33857910 1.04834160 6.69439640
2.16198130 2.23209830 4.86327990
6.62061530 2.41082240 3.25165910
6.97853230 3.19850200 5.56310100
1.49494900 5.36618760 6.68494960
3.52003760 5.73479720 8.00454780
3.32814510 8.34302940 4.15912060
4.79991930 6.81265230 3.28495260
6.05403830 6.72110780 5.39842230
3.20477450 8.20601960 4.87216760
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3752651E+03 (-0.1427669E+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 = 1094.28471457
-Hartree energ DENC = -2886.23744564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16689718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00687432
eigenvalues EBANDS = -265.68079452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.26506391 eV
energy without entropy = 375.25818959 energy(sigma->0) = 375.26277247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715759E+03 (-0.3578694E+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 = 1094.28471457
-Hartree energ DENC = -2886.23744564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16689718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00553858
eigenvalues EBANDS = -637.25532204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.68920064 eV
energy without entropy = 3.68366206 energy(sigma->0) = 3.68735445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1003528E+03 (-0.1000156E+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 = 1094.28471457
-Hartree energ DENC = -2886.23744564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16689718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01541864
eigenvalues EBANDS = -737.61797696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.66357422 eV
energy without entropy = -96.67899286 energy(sigma->0) = -96.66871377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4402850E+01 (-0.4392739E+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 = 1094.28471457
-Hartree energ DENC = -2886.23744564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16689718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02063524
eigenvalues EBANDS = -742.02604310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06642375 eV
energy without entropy = -101.08705899 energy(sigma->0) = -101.07330216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8621444E-01 (-0.8617626E-01)
number of electron 49.9999925 magnetization
augmentation part 2.6935210 magnetization
Broyden mixing:
rms(total) = 0.22606E+01 rms(broyden)= 0.22597E+01
rms(prec ) = 0.27644E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -2886.23744564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16689718
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02022230
eigenvalues EBANDS = -742.11184459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.15263819 eV
energy without entropy = -101.17286049 energy(sigma->0) = -101.15937895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8608797E+01 (-0.3076083E+01)
number of electron 49.9999937 magnetization
augmentation part 2.1243030 magnetization
Broyden mixing:
rms(total) = 0.11869E+01 rms(broyden)= 0.11865E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -2987.85375857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.96023895
PAW double counting = 3141.41204176 -3079.78805328
entropy T*S EENTRO = 0.01916328
eigenvalues EBANDS = -637.21333908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54384116 eV
energy without entropy = -92.56300444 energy(sigma->0) = -92.55022892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8714946E+00 (-0.1676790E+00)
number of electron 49.9999938 magnetization
augmentation part 2.0391389 magnetization
Broyden mixing:
rms(total) = 0.48057E+00 rms(broyden)= 0.48050E+00
rms(prec ) = 0.58576E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1087 1.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3014.09081463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11117276
PAW double counting = 4835.08056183 -4773.57348141
entropy T*S EENTRO = 0.01661424
eigenvalues EBANDS = -612.13626512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67234656 eV
energy without entropy = -91.68896080 energy(sigma->0) = -91.67788464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3810072E+00 (-0.5659957E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0584486 magnetization
Broyden mixing:
rms(total) = 0.16292E+00 rms(broyden)= 0.16290E+00
rms(prec ) = 0.22312E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.1854 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3029.98573237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41657125
PAW double counting = 5595.14035142 -5533.64216248
entropy T*S EENTRO = 0.01506244
eigenvalues EBANDS = -597.15529542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29133939 eV
energy without entropy = -91.30640183 energy(sigma->0) = -91.29636021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8437615E-01 (-0.1279469E-01)
number of electron 49.9999937 magnetization
augmentation part 2.0600527 magnetization
Broyden mixing:
rms(total) = 0.43100E-01 rms(broyden)= 0.43077E-01
rms(prec ) = 0.87245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5933
2.4709 1.0917 1.0917 1.7190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3045.90988240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41374731
PAW double counting = 5888.82341630 -5827.37884528
entropy T*S EENTRO = 0.01500605
eigenvalues EBANDS = -582.09027099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20696325 eV
energy without entropy = -91.22196930 energy(sigma->0) = -91.21196526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9827853E-02 (-0.4681310E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0495933 magnetization
Broyden mixing:
rms(total) = 0.30711E-01 rms(broyden)= 0.30698E-01
rms(prec ) = 0.53935E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6747
2.5377 2.5377 0.9611 1.1685 1.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3056.23008604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81793015
PAW double counting = 5901.79124302 -5840.36086687
entropy T*S EENTRO = 0.01534637
eigenvalues EBANDS = -572.15056779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19713539 eV
energy without entropy = -91.21248176 energy(sigma->0) = -91.20225085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5463446E-02 (-0.1674688E-02)
number of electron 49.9999937 magnetization
augmentation part 2.0586401 magnetization
Broyden mixing:
rms(total) = 0.19409E-01 rms(broyden)= 0.19399E-01
rms(prec ) = 0.33054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.7585 2.0485 1.8866 0.9365 1.1378 1.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3057.39943334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69550333
PAW double counting = 5802.11126648 -5740.62775067
entropy T*S EENTRO = 0.01525336
eigenvalues EBANDS = -570.91730376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20259884 eV
energy without entropy = -91.21785220 energy(sigma->0) = -91.20768329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2124055E-02 (-0.2763548E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0581304 magnetization
Broyden mixing:
rms(total) = 0.12956E-01 rms(broyden)= 0.12955E-01
rms(prec ) = 0.21361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8118
3.7511 2.5598 2.0465 0.9503 1.0666 1.1540 1.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3060.18851793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80130520
PAW double counting = 5830.51643008 -5769.03467472
entropy T*S EENTRO = 0.01523174
eigenvalues EBANDS = -568.23436304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20472289 eV
energy without entropy = -91.21995464 energy(sigma->0) = -91.20980014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4288527E-02 (-0.3585413E-03)
number of electron 49.9999937 magnetization
augmentation part 2.0533226 magnetization
Broyden mixing:
rms(total) = 0.63616E-02 rms(broyden)= 0.63529E-02
rms(prec ) = 0.10333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7694
4.0088 2.3686 2.3686 0.9611 1.1381 1.1381 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.39269401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84839206
PAW double counting = 5843.35378183 -5781.87679652
entropy T*S EENTRO = 0.01528834
eigenvalues EBANDS = -566.07684890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20901142 eV
energy without entropy = -91.22429976 energy(sigma->0) = -91.21410753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2319646E-02 (-0.5391635E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0544452 magnetization
Broyden mixing:
rms(total) = 0.29294E-02 rms(broyden)= 0.29282E-02
rms(prec ) = 0.57794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
5.7855 2.7505 2.4210 1.6434 0.9268 1.0951 1.0951 1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.58892392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84160045
PAW double counting = 5842.06232215 -5780.58249040
entropy T*S EENTRO = 0.01528877
eigenvalues EBANDS = -565.87899389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21133107 eV
energy without entropy = -91.22661984 energy(sigma->0) = -91.21642732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2662654E-02 (-0.3400460E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0545382 magnetization
Broyden mixing:
rms(total) = 0.23485E-02 rms(broyden)= 0.23479E-02
rms(prec ) = 0.36055E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9161
6.0868 2.7608 2.3199 1.8887 0.9309 0.9309 1.0859 1.0859 1.0355 1.0355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.88052661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84056440
PAW double counting = 5841.91884311 -5780.44106451
entropy T*S EENTRO = 0.01529802
eigenvalues EBANDS = -565.58697389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21399372 eV
energy without entropy = -91.22929174 energy(sigma->0) = -91.21909306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7279420E-03 (-0.5890830E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0549566 magnetization
Broyden mixing:
rms(total) = 0.89291E-03 rms(broyden)= 0.89233E-03
rms(prec ) = 0.19546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0888
7.0270 3.4096 2.6158 2.0783 1.5392 1.0936 1.0936 1.1264 1.1264 0.9332
0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.78720347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83220694
PAW double counting = 5837.91546997 -5776.43610074
entropy T*S EENTRO = 0.01528869
eigenvalues EBANDS = -565.67424881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21472166 eV
energy without entropy = -91.23001035 energy(sigma->0) = -91.21981789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.8593085E-03 (-0.1219088E-04)
number of electron 49.9999937 magnetization
augmentation part 2.0549771 magnetization
Broyden mixing:
rms(total) = 0.12310E-02 rms(broyden)= 0.12305E-02
rms(prec ) = 0.16072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0241
7.1960 3.6146 2.5846 2.1550 1.6993 1.0448 1.0448 1.1079 1.1079 0.9041
0.9149 0.9149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.74764536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82935432
PAW double counting = 5838.23841338 -5776.75893530
entropy T*S EENTRO = 0.01527771
eigenvalues EBANDS = -565.71191150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21558097 eV
energy without entropy = -91.23085868 energy(sigma->0) = -91.22067354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.8611790E-04 (-0.6097335E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0549494 magnetization
Broyden mixing:
rms(total) = 0.80249E-03 rms(broyden)= 0.80245E-03
rms(prec ) = 0.10419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1175
7.5191 4.1078 2.7180 2.5280 1.7762 1.2601 1.2601 1.1496 1.1496 1.0976
1.0976 0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.73698157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82896638
PAW double counting = 5837.73041022 -5776.25095720
entropy T*S EENTRO = 0.01528398
eigenvalues EBANDS = -565.72225466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21566709 eV
energy without entropy = -91.23095107 energy(sigma->0) = -91.22076175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.1255256E-03 (-0.4785879E-05)
number of electron 49.9999937 magnetization
augmentation part 2.0547389 magnetization
Broyden mixing:
rms(total) = 0.84113E-03 rms(broyden)= 0.84020E-03
rms(prec ) = 0.10730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0497
7.5906 4.4505 2.6245 2.6245 1.7580 1.1914 1.1914 1.1566 1.1566 1.3010
0.9637 0.9637 0.9238 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.73290088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82940238
PAW double counting = 5837.75819943 -5776.27889425
entropy T*S EENTRO = 0.01529255
eigenvalues EBANDS = -565.72675761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21579261 eV
energy without entropy = -91.23108517 energy(sigma->0) = -91.22089013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4716359E-05 (-0.3183504E-06)
number of electron 49.9999937 magnetization
augmentation part 2.0547389 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.28471457
-Hartree energ DENC = -3062.73274797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82941047
PAW double counting = 5838.12984617 -5776.65055264
entropy T*S EENTRO = 0.01528884
eigenvalues EBANDS = -565.72690796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21579733 eV
energy without entropy = -91.23108617 energy(sigma->0) = -91.22089361
--------------------------------------------------------------------------------------------------------
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 -79.6933 2 -79.7026 3 -79.7283 4 -79.6336 5 -93.1270
6 -93.1118 7 -93.1973 8 -93.1778 9 -39.6714 10 -39.6914
11 -39.6743 12 -39.6459 13 -39.7359 14 -39.7204 15 -40.4282
16 -39.7013 17 -39.7263 18 -40.4520
E-fermi : -5.7510 XC(G=0): -2.5778 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2985 2.00000
2 -23.7962 2.00000
3 -23.7244 2.00000
4 -23.2006 2.00000
5 -14.2271 2.00000
6 -13.0327 2.00000
7 -12.9684 2.00000
8 -10.9907 2.00000
9 -10.3639 2.00000
10 -9.7602 2.00000
11 -9.5364 2.00000
12 -9.2592 2.00000
13 -9.1569 2.00000
14 -8.9068 2.00000
15 -8.6657 2.00000
16 -8.4659 2.00000
17 -8.0710 2.00000
18 -7.6823 2.00000
19 -7.5795 2.00000
20 -7.1240 2.00000
21 -6.9362 2.00000
22 -6.7562 2.00000
23 -6.2487 2.00244
24 -6.1835 2.00914
25 -5.9135 1.98634
26 0.1856 0.00000
27 0.4027 0.00000
28 0.4514 0.00000
29 0.6099 0.00000
30 0.7582 0.00000
31 1.2944 0.00000
32 1.4181 0.00000
33 1.4746 0.00000
34 1.5347 0.00000
35 1.7727 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7968 2.00000
3 -23.7249 2.00000
4 -23.2011 2.00000
5 -14.2272 2.00000
6 -13.0329 2.00000
7 -12.9689 2.00000
8 -10.9913 2.00000
9 -10.3624 2.00000
10 -9.7617 2.00000
11 -9.5369 2.00000
12 -9.2600 2.00000
13 -9.1578 2.00000
14 -8.9070 2.00000
15 -8.6659 2.00000
16 -8.4665 2.00000
17 -8.0715 2.00000
18 -7.6832 2.00000
19 -7.5805 2.00000
20 -7.1253 2.00000
21 -6.9374 2.00000
22 -6.7574 2.00000
23 -6.2452 2.00264
24 -6.1836 2.00912
25 -5.9203 2.00205
26 0.3130 0.00000
27 0.3662 0.00000
28 0.5623 0.00000
29 0.6573 0.00000
30 0.7280 0.00000
31 0.9393 0.00000
32 1.3795 0.00000
33 1.4323 0.00000
34 1.6979 0.00000
35 1.7307 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2989 2.00000
2 -23.7967 2.00000
3 -23.7250 2.00000
4 -23.2011 2.00000
5 -14.2265 2.00000
6 -13.0334 2.00000
7 -12.9710 2.00000
8 -10.9888 2.00000
9 -10.3412 2.00000
10 -9.7601 2.00000
11 -9.5799 2.00000
12 -9.2995 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.045 -0.023 0.004 0.057 0.029 -0.006
-16.761 20.567 0.058 0.029 -0.006 -0.073 -0.037 0.007
-0.045 0.058 -10.252 0.011 -0.037 12.665 -0.014 0.050
-0.023 0.029 0.011 -10.254 0.062 -0.014 12.667 -0.082
0.004 -0.006 -0.037 0.062 -10.345 0.050 -0.082 12.788
0.057 -0.073 12.665 -0.014 0.050 -15.564 0.019 -0.067
0.029 -0.037 -0.014 12.667 -0.082 0.019 -15.567 0.111
-0.006 0.007 0.050 -0.082 12.788 -0.067 0.111 -15.731
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.158 0.079 -0.018 0.064 0.032 -0.007
0.571 0.140 0.148 0.074 -0.014 0.029 0.015 -0.003
0.158 0.148 2.269 -0.025 0.071 0.282 -0.016 0.051
0.079 0.074 -0.025 2.295 -0.122 -0.015 0.289 -0.084
-0.018 -0.014 0.071 -0.122 2.453 0.051 -0.085 0.409
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-0.007 -0.003 0.051 -0.084 0.409 0.014 -0.024 0.076
------------------------ 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 58.52426 1262.99068 -227.23233 -81.06617 -43.20214 -716.55065
Hartree 773.65519 1712.01037 577.07772 -59.91570 -35.61227 -468.12128
E(xc) -204.61334 -204.00053 -204.66604 -0.08894 -0.05553 -0.61313
Local -1413.17612 -3536.07752 -933.69071 139.60045 77.36203 1161.84826
n-local 15.03025 14.48276 14.96969 0.16120 0.58076 0.47822
augment 7.59187 6.96172 7.78433 0.01865 -0.04224 0.75461
Kinetic 752.12624 734.37842 754.58280 0.40725 0.54755 22.77062
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3285847 -1.7210454 -3.6414772 -0.8832580 -0.4218370 0.5666510
in kB -5.3329829 -2.7574199 -5.8342922 -1.4151359 -0.6758577 0.9078754
external PRESSURE = -4.6415650 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
-----------------------------------------------------------------------------------------------
-.363E+02 0.195E+03 0.666E+02 0.381E+02 -.213E+03 -.761E+02 -.162E+01 0.186E+02 0.940E+01 -.698E-04 -.301E-02 -.114E-02
-.114E+03 -.428E+02 0.170E+03 0.114E+03 0.443E+02 -.189E+03 -.539E+00 -.125E+01 0.194E+02 0.368E-03 -.547E-03 -.446E-03
0.635E+02 0.602E+02 -.191E+03 -.567E+02 -.658E+02 0.210E+03 -.685E+01 0.566E+01 -.183E+02 0.719E-03 -.889E-03 0.155E-02
0.988E+02 -.152E+03 0.135E+02 -.112E+03 0.163E+03 -.216E+02 0.136E+02 -.108E+02 0.830E+01 0.238E-03 0.230E-03 0.687E-03
0.120E+03 0.139E+03 -.170E+02 -.122E+03 -.142E+03 0.173E+02 0.218E+01 0.221E+01 -.738E-01 0.246E-02 -.186E-03 -.106E-02
-.171E+03 0.767E+02 0.376E+02 0.174E+03 -.770E+02 -.377E+02 -.341E+01 0.104E+00 0.776E-01 -.183E-02 -.303E-02 0.939E-03
0.109E+03 -.854E+02 -.135E+03 -.111E+03 0.866E+02 0.137E+03 0.202E+01 -.109E+01 -.296E+01 -.526E-03 -.119E-02 0.176E-02
-.812E+02 -.151E+03 0.538E+02 0.833E+02 0.153E+03 -.549E+02 -.245E+01 -.306E+01 0.115E+01 0.123E-02 0.154E-02 -.342E-03
0.101E+02 0.412E+02 -.310E+02 -.101E+02 -.438E+02 0.330E+02 -.852E-02 0.252E+01 -.202E+01 0.876E-04 -.217E-03 0.158E-04
0.463E+02 0.151E+02 0.260E+02 -.488E+02 -.151E+02 -.279E+02 0.249E+01 -.384E-01 0.193E+01 -.170E-04 -.112E-03 -.134E-03
-.316E+02 0.246E+02 0.389E+02 0.329E+02 -.260E+02 -.415E+02 -.132E+01 0.142E+01 0.258E+01 0.353E-04 -.325E-03 -.189E-03
-.460E+02 0.588E+01 -.289E+02 0.481E+02 -.570E+01 0.313E+02 -.205E+01 -.305E+00 -.236E+01 0.117E-03 -.114E-03 0.258E-03
0.511E+02 -.136E+02 -.112E+02 -.543E+02 0.140E+02 0.110E+02 0.315E+01 -.451E+00 0.121E+00 -.331E-03 0.107E-04 0.222E-03
-.534E+01 -.235E+02 -.487E+02 0.657E+01 0.247E+02 0.513E+02 -.117E+01 -.123E+01 -.270E+01 0.417E-04 0.119E-03 0.337E-03
0.786E+01 -.187E+02 0.314E+02 -.698E+01 0.199E+02 -.370E+02 -.852E+00 -.962E+00 0.511E+01 0.166E-03 0.250E-03 -.187E-03
-.126E+01 -.316E+02 0.438E+02 0.664E+00 0.332E+02 -.464E+02 0.498E+00 -.164E+01 0.275E+01 0.897E-04 0.371E-03 -.301E-03
-.396E+02 -.320E+02 -.199E+02 0.418E+02 0.334E+02 0.217E+02 -.212E+01 -.144E+01 -.183E+01 0.206E-03 0.265E-03 0.155E-03
0.163E+02 -.165E+02 -.140E+02 -.174E+02 0.155E+02 0.196E+02 0.921E+00 0.102E+01 -.511E+01 0.824E-04 0.250E-03 0.182E-03
-----------------------------------------------------------------------------------------------
-.250E+01 -.925E+01 -.155E+02 0.355E-14 -.108E-12 0.149E-12 0.250E+01 0.926E+01 0.155E+02 0.307E-02 -.658E-02 0.230E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70922 2.15281 4.87596 0.238749 0.091332 -0.069631
5.55052 4.57291 4.00794 -0.036977 0.314215 0.048797
3.32625 3.55233 6.73262 -0.076335 0.075942 0.037462
3.65043 5.89154 5.42359 0.106044 -0.216430 0.152021
3.34151 2.21021 5.77627 -0.096179 -0.002355 0.163177
6.01121 3.06379 4.43629 0.041655 -0.206712 0.009769
2.96771 5.15788 6.74889 0.219670 0.174922 -0.371868
5.04244 6.05015 4.53242 -0.288070 -0.205587 0.080754
3.33858 1.04834 6.69440 -0.039156 -0.107594 -0.013946
2.16198 2.23210 4.86328 0.033253 -0.022515 0.015555
6.62062 2.41082 3.25166 0.003682 -0.014307 0.006552
6.97853 3.19850 5.56310 -0.028024 -0.127621 0.052929
1.49495 5.36619 6.68495 0.034316 -0.016948 -0.086264
3.52004 5.73480 8.00455 0.056892 -0.025747 -0.038466
3.32815 8.34303 4.15912 0.023351 0.283699 -0.478249
4.79992 6.81265 3.28495 -0.099617 0.036061 0.070548
6.05404 6.72111 5.39842 0.069497 -0.090874 -0.029979
3.20477 8.20602 4.87217 -0.162751 0.060518 0.450839
-----------------------------------------------------------------------------------
total drift: 0.005183 0.003356 0.004044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2157973309 eV
energy without entropy= -91.2310861703 energy(sigma->0) = -91.22089361
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.237 2.975 0.005 4.217
3 1.237 2.970 0.005 4.212
4 1.236 2.962 0.005 4.202
5 0.674 0.959 0.306 1.939
6 0.673 0.960 0.308 1.940
7 0.672 0.948 0.297 1.917
8 0.672 0.947 0.296 1.916
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.18 15.70 1.23 26.10
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 149.105
User time (sec): 148.385
System time (sec): 0.720
Elapsed time (sec): 149.223
Maximum memory used (kb): 882396.
Average memory used (kb): N/A
Minor page faults: 162757
Major page faults: 0
Voluntary context switches: 2230