iterations/neb0_image09_iter22_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 21:29:24
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 0.472 0.215 0.495- 5 1.64 6 1.64
2 0.559 0.451 0.401- 6 1.64 8 1.64
3 0.328 0.357 0.675- 7 1.64 5 1.64
4 0.368 0.587 0.538- 8 1.66 7 1.66
5 0.336 0.217 0.588- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.603 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.295 0.517 0.670- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.507 0.599 0.448- 16 1.48 17 1.48 2 1.64 4 1.66
9 0.343 0.105 0.685- 5 1.49
10 0.218 0.207 0.497- 5 1.49
11 0.659 0.228 0.326- 6 1.49
12 0.703 0.307 0.555- 6 1.49
13 0.147 0.533 0.662- 7 1.49
14 0.346 0.572 0.798- 7 1.49
15 0.322 0.883 0.413- 18 0.74
16 0.489 0.674 0.322- 8 1.48
17 0.609 0.665 0.534- 8 1.48
18 0.306 0.856 0.480- 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)
0.471696700 0.214995150 0.495090540
0.559297040 0.450930180 0.400515950
0.327847310 0.356715800 0.674739020
0.367896690 0.586609700 0.537670620
0.336182500 0.217417240 0.587693130
0.603395660 0.299044380 0.444247860
0.294760190 0.516889790 0.669969620
0.507138760 0.599368640 0.448355460
0.342600460 0.104771650 0.684782760
0.217829650 0.207175010 0.497055570
0.658535080 0.227510630 0.326086830
0.703172360 0.306738280 0.554911140
0.147356950 0.533214950 0.662178650
0.345846040 0.572428780 0.797925820
0.322240000 0.882892860 0.413479230
0.489331460 0.674319760 0.322445010
0.608735930 0.665130010 0.533737750
0.306223340 0.856365160 0.480173060
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)
0.47169670 0.21499515 0.49509054
0.55929704 0.45093018 0.40051595
0.32784731 0.35671580 0.67473902
0.36789669 0.58660970 0.53767062
0.33618250 0.21741724 0.58769313
0.60339566 0.29904438 0.44424786
0.29476019 0.51688979 0.66996962
0.50713876 0.59936864 0.44835546
0.34260046 0.10477165 0.68478276
0.21782965 0.20717501 0.49705557
0.65853508 0.22751063 0.32608683
0.70317236 0.30673828 0.55491114
0.14735695 0.53321495 0.66217865
0.34584604 0.57242878 0.79792582
0.32224000 0.88289286 0.41347923
0.48933146 0.67431976 0.32244501
0.60873593 0.66513001 0.53373775
0.30622334 0.85636516 0.48017306
position of ions in cartesian coordinates (Angst):
4.71696700 2.14995150 4.95090540
5.59297040 4.50930180 4.00515950
3.27847310 3.56715800 6.74739020
3.67896690 5.86609700 5.37670620
3.36182500 2.17417240 5.87693130
6.03395660 2.99044380 4.44247860
2.94760190 5.16889790 6.69969620
5.07138760 5.99368640 4.48355460
3.42600460 1.04771650 6.84782760
2.17829650 2.07175010 4.97055570
6.58535080 2.27510630 3.26086830
7.03172360 3.06738280 5.54911140
1.47356950 5.33214950 6.62178650
3.45846040 5.72428780 7.97925820
3.22240000 8.82892860 4.13479230
4.89331460 6.74319760 3.22445010
6.08735930 6.65130010 5.33737750
3.06223340 8.56365160 4.80173060
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3738074E+03 (-0.1428041E+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 = 1070.93456424
-Hartree energ DENC = -2862.91603025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03621838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792672
eigenvalues EBANDS = -266.99010759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.80738950 eV
energy without entropy = 373.78946278 energy(sigma->0) = 373.80141393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.3718829E+03 (-0.3593467E+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 = 1070.93456424
-Hartree energ DENC = -2862.91603025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03621838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00415937
eigenvalues EBANDS = -638.85920164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.92452810 eV
energy without entropy = 1.92036873 energy(sigma->0) = 1.92314164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9872519E+02 (-0.9839997E+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 = 1070.93456424
-Hartree energ DENC = -2862.91603025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03621838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01464414
eigenvalues EBANDS = -737.59488026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80066575 eV
energy without entropy = -96.81530989 energy(sigma->0) = -96.80554713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4420675E+01 (-0.4410974E+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 = 1070.93456424
-Hartree energ DENC = -2862.91603025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03621838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01873430
eigenvalues EBANDS = -742.01964555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22134088 eV
energy without entropy = -101.24007518 energy(sigma->0) = -101.22758565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8627819E-01 (-0.8623212E-01)
number of electron 49.9999980 magnetization
augmentation part 2.7001869 magnetization
Broyden mixing:
rms(total) = 0.22664E+01 rms(broyden)= 0.22655E+01
rms(prec ) = 0.27714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -2862.91603025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03621838
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01840690
eigenvalues EBANDS = -742.10559634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30761907 eV
energy without entropy = -101.32602597 energy(sigma->0) = -101.31375470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8676152E+01 (-0.3090037E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1309103 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11908E+01
rms(prec ) = 0.13245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -2964.88560142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87712665
PAW double counting = 3146.24485023 -3084.63213213
entropy T*S EENTRO = 0.01742662
eigenvalues EBANDS = -636.82285266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63146729 eV
energy without entropy = -92.64889391 energy(sigma->0) = -92.63727616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8828686E+00 (-0.1689846E+00)
number of electron 49.9999979 magnetization
augmentation part 2.0459885 magnetization
Broyden mixing:
rms(total) = 0.47858E+00 rms(broyden)= 0.47851E+00
rms(prec ) = 0.58319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1061 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -2991.06615068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05147464
PAW double counting = 4848.22487577 -4786.73396643
entropy T*S EENTRO = 0.01527097
eigenvalues EBANDS = -611.80981843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74859873 eV
energy without entropy = -91.76386970 energy(sigma->0) = -91.75368905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3780909E+00 (-0.5427484E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0641214 magnetization
Broyden mixing:
rms(total) = 0.16417E+00 rms(broyden)= 0.16415E+00
rms(prec ) = 0.22356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.1932 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3006.91237480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36666580
PAW double counting = 5607.27404051 -5545.79717468
entropy T*S EENTRO = 0.01407973
eigenvalues EBANDS = -596.88545980
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37050782 eV
energy without entropy = -91.38458755 energy(sigma->0) = -91.37520106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8316849E-01 (-0.1317282E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0661311 magnetization
Broyden mixing:
rms(total) = 0.42898E-01 rms(broyden)= 0.42876E-01
rms(prec ) = 0.86197E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
2.4244 1.0918 1.0918 1.6908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3022.76748282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37290815
PAW double counting = 5903.15870022 -5841.73528125
entropy T*S EENTRO = 0.01407699
eigenvalues EBANDS = -581.89997605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28733933 eV
energy without entropy = -91.30141632 energy(sigma->0) = -91.29203166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8902780E-02 (-0.4215285E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0562400 magnetization
Broyden mixing:
rms(total) = 0.29203E-01 rms(broyden)= 0.29192E-01
rms(prec ) = 0.52867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6497
2.4841 2.4841 0.9543 1.1631 1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3032.50253703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75023842
PAW double counting = 5911.03866288 -5849.62866378
entropy T*S EENTRO = 0.01438970
eigenvalues EBANDS = -572.52024217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27843655 eV
energy without entropy = -91.29282625 energy(sigma->0) = -91.28323312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4543346E-02 (-0.1221126E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0631985 magnetization
Broyden mixing:
rms(total) = 0.14497E-01 rms(broyden)= 0.14489E-01
rms(prec ) = 0.29968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
2.7249 2.2275 1.5831 0.9460 1.1528 1.1528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3034.02111482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66772196
PAW double counting = 5831.64106665 -5770.18457833
entropy T*S EENTRO = 0.01431339
eigenvalues EBANDS = -570.97010419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28297990 eV
energy without entropy = -91.29729328 energy(sigma->0) = -91.28775103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2828589E-02 (-0.2306740E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0633372 magnetization
Broyden mixing:
rms(total) = 0.10957E-01 rms(broyden)= 0.10957E-01
rms(prec ) = 0.19802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
3.6501 2.4779 2.1354 1.1605 1.1605 0.9426 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3036.76946311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75849388
PAW double counting = 5848.05950842 -5786.60110879
entropy T*S EENTRO = 0.01431438
eigenvalues EBANDS = -568.31726870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28580849 eV
energy without entropy = -91.30012287 energy(sigma->0) = -91.29057995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4034296E-02 (-0.2246940E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0602129 magnetization
Broyden mixing:
rms(total) = 0.49181E-02 rms(broyden)= 0.49127E-02
rms(prec ) = 0.92837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7846
4.0213 2.5021 2.1552 0.9486 1.1740 1.1740 1.1507 1.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3038.82918668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79432283
PAW double counting = 5855.05243784 -5793.59592668
entropy T*S EENTRO = 0.01436484
eigenvalues EBANDS = -566.29557036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28984278 eV
energy without entropy = -91.30420762 energy(sigma->0) = -91.29463106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3076906E-02 (-0.7244336E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0616230 magnetization
Broyden mixing:
rms(total) = 0.31596E-02 rms(broyden)= 0.31576E-02
rms(prec ) = 0.56962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9537
5.6598 2.7157 2.3290 1.6002 0.9377 1.0808 1.0808 1.0896 1.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.03135462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77990197
PAW double counting = 5851.61472601 -5790.15540374
entropy T*S EENTRO = 0.01434725
eigenvalues EBANDS = -566.08485199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29291969 eV
energy without entropy = -91.30726694 energy(sigma->0) = -91.29770211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1764466E-02 (-0.2776471E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0607401 magnetization
Broyden mixing:
rms(total) = 0.26666E-02 rms(broyden)= 0.26656E-02
rms(prec ) = 0.40515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
5.8339 2.6847 2.3103 1.7825 1.1099 1.1099 0.9421 0.9421 1.0053 1.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.36575075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78778359
PAW double counting = 5856.23323550 -5794.77748530
entropy T*S EENTRO = 0.01436151
eigenvalues EBANDS = -565.75654414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29468416 eV
energy without entropy = -91.30904566 energy(sigma->0) = -91.29947133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 797
total energy-change (2. order) :-0.8398312E-03 (-0.1468333E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0608270 magnetization
Broyden mixing:
rms(total) = 0.13175E-02 rms(broyden)= 0.13162E-02
rms(prec ) = 0.23778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9911
6.7959 3.1457 2.5106 1.9667 1.1670 1.1670 1.1997 0.9593 0.9593 1.0153
1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.33385349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78267240
PAW double counting = 5853.63367976 -5792.17666108
entropy T*S EENTRO = 0.01436349
eigenvalues EBANDS = -565.78544050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29552399 eV
energy without entropy = -91.30988747 energy(sigma->0) = -91.30031182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.7678934E-03 (-0.8620972E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0610866 magnetization
Broyden mixing:
rms(total) = 0.14045E-02 rms(broyden)= 0.14043E-02
rms(prec ) = 0.18528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
7.0295 3.3513 2.5054 2.1814 1.5382 1.1244 1.1244 0.8892 0.9349 0.9349
0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.26843262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77789777
PAW double counting = 5852.64214318 -5791.18453033
entropy T*S EENTRO = 0.01435520
eigenvalues EBANDS = -565.84744052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29629188 eV
energy without entropy = -91.31064708 energy(sigma->0) = -91.30107695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1788952E-03 (-0.1579487E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0611937 magnetization
Broyden mixing:
rms(total) = 0.10803E-02 rms(broyden)= 0.10802E-02
rms(prec ) = 0.13907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1111
7.4685 4.3336 2.6352 2.6352 1.8130 1.1825 1.1825 1.2448 1.0614 0.9405
0.9405 1.0030 1.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.23884124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77616045
PAW double counting = 5851.59621144 -5790.13814992
entropy T*S EENTRO = 0.01435478
eigenvalues EBANDS = -565.87592172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29647078 eV
energy without entropy = -91.31082555 energy(sigma->0) = -91.30125570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.1689728E-03 (-0.6316147E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0608313 magnetization
Broyden mixing:
rms(total) = 0.89617E-03 rms(broyden)= 0.89507E-03
rms(prec ) = 0.11520E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9937
7.5056 4.4072 2.5709 2.5709 1.8843 1.1644 1.1644 1.1135 1.1135 0.9554
0.9554 1.0080 1.0080 0.4906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.25541455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77795380
PAW double counting = 5852.62965294 -5791.17203867
entropy T*S EENTRO = 0.01435846
eigenvalues EBANDS = -565.86086716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29663975 eV
energy without entropy = -91.31099821 energy(sigma->0) = -91.30142590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8238599E-06 (-0.4506218E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0608313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.93456424
-Hartree energ DENC = -3039.25524268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77802161
PAW double counting = 5852.62037253 -5791.16271358
entropy T*S EENTRO = 0.01435766
eigenvalues EBANDS = -565.86115155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29664057 eV
energy without entropy = -91.31099824 energy(sigma->0) = -91.30142646
--------------------------------------------------------------------------------------------------------
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 -79.6469 2 -79.6991 3 -79.7218 4 -79.7133 5 -93.1284
6 -93.1207 7 -93.1973 8 -93.1718 9 -39.6521 10 -39.6312
11 -39.6812 12 -39.6249 13 -39.7372 14 -39.7063 15 -40.5080
16 -39.7713 17 -39.6667 18 -40.5179
E-fermi : -5.7169 XC(G=0): -2.5918 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2900 2.00000
2 -23.7987 2.00000
3 -23.7170 2.00000
4 -23.2039 2.00000
5 -14.2686 2.00000
6 -13.0633 2.00000
7 -12.9966 2.00000
8 -11.0205 2.00000
9 -10.3153 2.00000
10 -9.6525 2.00000
11 -9.3957 2.00000
12 -9.2025 2.00000
13 -9.1850 2.00000
14 -9.0350 2.00000
15 -8.7561 2.00000
16 -8.4837 2.00000
17 -8.1452 2.00000
18 -7.6716 2.00000
19 -7.5609 2.00000
20 -7.1428 2.00000
21 -6.9307 2.00000
22 -6.8101 2.00000
23 -6.2164 2.00234
24 -6.1751 2.00560
25 -5.8791 1.98569
26 0.1959 0.00000
27 0.3634 0.00000
28 0.4946 0.00000
29 0.6002 0.00000
30 0.7223 0.00000
31 1.2990 0.00000
32 1.4388 0.00000
33 1.5153 0.00000
34 1.5385 0.00000
35 1.7833 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.7992 2.00000
3 -23.7175 2.00000
4 -23.2045 2.00000
5 -14.2688 2.00000
6 -13.0635 2.00000
7 -12.9971 2.00000
8 -11.0211 2.00000
9 -10.3136 2.00000
10 -9.6547 2.00000
11 -9.3954 2.00000
12 -9.2037 2.00000
13 -9.1857 2.00000
14 -9.0353 2.00000
15 -8.7560 2.00000
16 -8.4842 2.00000
17 -8.1458 2.00000
18 -7.6724 2.00000
19 -7.5619 2.00000
20 -7.1442 2.00000
21 -6.9319 2.00000
22 -6.8111 2.00000
23 -6.2123 2.00256
24 -6.1754 2.00556
25 -5.8869 2.00357
26 0.3110 0.00000
27 0.3359 0.00000
28 0.5751 0.00000
29 0.6645 0.00000
30 0.7121 0.00000
31 0.9201 0.00000
32 1.4569 0.00000
33 1.5263 0.00000
34 1.6582 0.00000
35 1.7385 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.7992 2.00000
3 -23.7176 2.00000
4 -23.2044 2.00000
5 -14.2683 2.00000
6 -13.0638 2.00000
7 -12.9984 2.00000
8 -11.0195 2.00000
9 -10.2933 2.00000
10 -9.6271 2.00000
11 -9.4975 2.00000
12 -9.2670 2.00000
13 -9.1676 2.00000
14 -8.9621 2.00000
15 -8.7016 2.00000
16 -8.4844 2.00000
17 -8.1688 2.00000
18 -7.6709 2.00000
19 -7.5609 2.00000
20 -7.1444 2.00000
21 -6.9294 2.00000
22 -6.8255 2.00000
23 -6.2149 2.00242
24 -6.1786 2.00522
25 -5.8761 1.97819
26 0.2796 0.00000
27 0.4704 0.00000
28 0.5254 0.00000
29 0.5557 0.00000
30 0.9376 0.00000
31 1.1162 0.00000
32 1.2926 0.00000
33 1.3937 0.00000
34 1.5608 0.00000
35 1.7068 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2905 2.00000
2 -23.7993 2.00000
3 -23.7175 2.00000
4 -23.2044 2.00000
5 -14.2688 2.00000
6 -13.0635 2.00000
7 -12.9969 2.00000
8 -11.0210 2.00000
9 -10.3153 2.00000
10 -9.6529 2.00000
11 -9.3960 2.00000
12 -9.2031 2.00000
13 -9.1858 2.00000
14 -9.0358 2.00000
15 -8.7564 2.00000
16 -8.4833 2.00000
17 -8.1463 2.00000
18 -7.6722 2.00000
19 -7.5618 2.00000
20 -7.1441 2.00000
21 -6.9299 2.00000
22 -6.8111 2.00000
23 -6.2168 2.00232
24 -6.1770 2.00539
25 -5.8810 1.99026
26 0.3054 0.00000
27 0.4252 0.00000
28 0.5051 0.00000
29 0.5981 0.00000
30 0.7513 0.00000
31 0.8347 0.00000
32 1.3279 0.00000
33 1.6517 0.00000
34 1.6948 0.00000
35 1.7713 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.7992 2.00000
3 -23.7176 2.00000
4 -23.2044 2.00000
5 -14.2682 2.00000
6 -13.0638 2.00000
7 -12.9987 2.00000
8 -11.0195 2.00000
9 -10.2914 2.00000
10 -9.6290 2.00000
11 -9.4969 2.00000
12 -9.2671 2.00000
13 -9.1680 2.00000
14 -8.9620 2.00000
15 -8.7013 2.00000
16 -8.4843 2.00000
17 -8.1689 2.00000
18 -7.6710 2.00000
19 -7.5609 2.00000
20 -7.1445 2.00000
21 -6.9296 2.00000
22 -6.8256 2.00000
23 -6.2107 2.00266
24 -6.1777 2.00531
25 -5.8833 1.99571
26 0.3549 0.00000
27 0.5050 0.00000
28 0.5650 0.00000
29 0.6280 0.00000
30 0.9326 0.00000
31 1.0462 0.00000
32 1.2220 0.00000
33 1.4136 0.00000
34 1.4827 0.00000
35 1.5124 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.7992 2.00000
3 -23.7175 2.00000
4 -23.2044 2.00000
5 -14.2682 2.00000
6 -13.0637 2.00000
7 -12.9985 2.00000
8 -11.0195 2.00000
9 -10.2931 2.00000
10 -9.6271 2.00000
11 -9.4973 2.00000
12 -9.2669 2.00000
13 -9.1684 2.00000
14 -8.9623 2.00000
15 -8.7015 2.00000
16 -8.4833 2.00000
17 -8.1694 2.00000
18 -7.6710 2.00000
19 -7.5609 2.00000
20 -7.1445 2.00000
21 -6.9278 2.00000
22 -6.8254 2.00000
23 -6.2145 2.00244
24 -6.1796 2.00511
25 -5.8772 1.98093
26 0.3688 0.00000
27 0.4229 0.00000
28 0.5850 0.00000
29 0.6438 0.00000
30 0.8932 0.00000
31 1.0241 0.00000
32 1.2303 0.00000
33 1.3828 0.00000
34 1.5065 0.00000
35 1.6656 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2904 2.00000
2 -23.7993 2.00000
3 -23.7174 2.00000
4 -23.2045 2.00000
5 -14.2688 2.00000
6 -13.0635 2.00000
7 -12.9971 2.00000
8 -11.0211 2.00000
9 -10.3134 2.00000
10 -9.6546 2.00000
11 -9.3954 2.00000
12 -9.2036 2.00000
13 -9.1861 2.00000
14 -9.0357 2.00000
15 -8.7560 2.00000
16 -8.4831 2.00000
17 -8.1462 2.00000
18 -7.6724 2.00000
19 -7.5619 2.00000
20 -7.1445 2.00000
21 -6.9306 2.00000
22 -6.8109 2.00000
23 -6.2120 2.00258
24 -6.1764 2.00545
25 -5.8881 2.00611
26 0.2873 0.00000
27 0.3935 0.00000
28 0.5564 0.00000
29 0.6858 0.00000
30 0.8517 0.00000
31 1.0244 0.00000
32 1.1927 0.00000
33 1.4567 0.00000
34 1.5844 0.00000
35 1.7951 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2900 2.00000
2 -23.7988 2.00000
3 -23.7171 2.00000
4 -23.2041 2.00000
5 -14.2681 2.00000
6 -13.0635 2.00000
7 -12.9985 2.00000
8 -11.0190 2.00000
9 -10.2909 2.00000
10 -9.6287 2.00000
11 -9.4964 2.00000
12 -9.2667 2.00000
13 -9.1684 2.00000
14 -8.9617 2.00000
15 -8.7009 2.00000
16 -8.4830 2.00000
17 -8.1692 2.00000
18 -7.6704 2.00000
19 -7.5605 2.00000
20 -7.1442 2.00000
21 -6.9280 2.00000
22 -6.8246 2.00000
23 -6.2097 2.00272
24 -6.1785 2.00523
25 -5.8837 1.99663
26 0.3570 0.00000
27 0.5077 0.00000
28 0.5617 0.00000
29 0.6576 0.00000
30 1.0144 0.00000
31 1.1709 0.00000
32 1.2161 0.00000
33 1.3479 0.00000
34 1.5361 0.00000
35 1.6068 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
13.673 -16.753 -0.041 -0.021 0.002 0.051 0.026 -0.002
-16.753 20.557 0.052 0.026 -0.002 -0.066 -0.033 0.003
-0.041 0.052 -10.238 0.013 -0.036 12.645 -0.018 0.048
-0.021 0.026 0.013 -10.247 0.066 -0.018 12.657 -0.088
0.002 -0.002 -0.036 0.066 -10.334 0.048 -0.088 12.773
0.051 -0.066 12.645 -0.018 0.048 -15.536 0.024 -0.065
0.026 -0.033 -0.018 12.657 -0.088 0.024 -15.553 0.119
-0.002 0.003 0.048 -0.088 12.773 -0.065 0.119 -15.708
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.144 0.070 -0.008 0.058 0.028 -0.003
0.575 0.140 0.133 0.066 -0.006 0.027 0.013 -0.001
0.144 0.133 2.265 -0.029 0.072 0.278 -0.019 0.050
0.070 0.066 -0.029 2.303 -0.128 -0.018 0.294 -0.090
-0.008 -0.006 0.072 -0.128 2.458 0.050 -0.090 0.409
0.058 0.027 0.278 -0.018 0.050 0.038 -0.005 0.014
0.028 0.013 -0.019 0.294 -0.090 -0.005 0.044 -0.025
-0.003 -0.001 0.050 -0.090 0.409 0.014 -0.025 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 74.21194 1247.43490 -250.71441 -81.87843 -62.90486 -732.64959
Hartree 785.64080 1695.76793 557.83631 -58.51055 -42.56587 -474.54630
E(xc) -204.57263 -204.00057 -204.65859 -0.05248 -0.11314 -0.64816
Local -1440.57735 -3503.08574 -892.11097 138.86042 101.55301 1182.87537
n-local 14.64699 14.11202 14.91052 0.07964 0.56686 0.47072
augment 7.66773 7.02381 7.86451 0.05723 0.03799 0.80384
Kinetic 751.92852 733.27558 755.33640 0.94235 3.54381 24.84606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5209437 -1.9390156 -4.0031609 -0.5018190 0.1178026 1.1519472
in kB -5.6411761 -3.1066468 -6.4137737 -0.8040030 0.1887406 1.8456237
external PRESSURE = -5.0538655 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.188E+03 0.572E+02 0.352E+02 -.205E+03 -.656E+02 -.760E+00 0.167E+02 0.843E+01 -.167E-03 -.371E-02 -.173E-02
-.116E+03 -.398E+02 0.167E+03 0.117E+03 0.409E+02 -.185E+03 -.122E+01 -.103E+01 0.184E+02 -.923E-04 -.469E-03 -.316E-03
0.710E+02 0.530E+02 -.187E+03 -.661E+02 -.577E+02 0.206E+03 -.486E+01 0.447E+01 -.182E+02 0.617E-03 -.447E-03 0.868E-03
0.955E+02 -.158E+03 0.203E+02 -.108E+03 0.168E+03 -.281E+02 0.125E+02 -.104E+02 0.797E+01 0.135E-03 0.398E-03 0.426E-03
0.112E+03 0.142E+03 -.277E+02 -.115E+03 -.144E+03 0.278E+02 0.228E+01 0.213E+01 -.860E-01 0.369E-02 -.807E-03 -.250E-02
-.170E+03 0.777E+02 0.415E+02 0.173E+03 -.788E+02 -.411E+02 -.313E+01 0.985E+00 -.313E+00 -.327E-02 -.354E-02 0.139E-02
0.110E+03 -.947E+02 -.124E+03 -.112E+03 0.950E+02 0.128E+03 0.241E+01 -.101E+00 -.367E+01 -.598E-03 -.270E-03 0.151E-02
-.754E+02 -.151E+03 0.584E+02 0.786E+02 0.154E+03 -.592E+02 -.333E+01 -.318E+01 0.104E+01 0.976E-03 0.127E-02 -.405E-03
0.739E+01 0.399E+02 -.333E+02 -.726E+01 -.423E+02 0.353E+02 -.145E+00 0.241E+01 -.208E+01 0.136E-03 -.260E-03 -.647E-04
0.457E+02 0.174E+02 0.244E+02 -.481E+02 -.176E+02 -.263E+02 0.248E+01 0.226E+00 0.191E+01 0.708E-04 -.135E-03 -.176E-03
-.297E+02 0.261E+02 0.388E+02 0.309E+02 -.276E+02 -.413E+02 -.118E+01 0.156E+01 0.254E+01 -.816E-04 -.355E-03 -.134E-03
-.459E+02 0.704E+01 -.279E+02 0.480E+02 -.688E+01 0.302E+02 -.210E+01 -.152E+00 -.232E+01 0.137E-04 -.139E-03 0.243E-03
0.512E+02 -.134E+02 -.978E+01 -.544E+02 0.139E+02 0.946E+01 0.318E+01 -.317E+00 0.125E+00 -.302E-03 0.379E-04 0.210E-03
-.417E+01 -.240E+02 -.486E+02 0.536E+01 0.253E+02 0.513E+02 -.108E+01 -.116E+01 -.278E+01 0.242E-04 0.167E-03 0.290E-03
0.511E+01 -.122E+02 0.289E+02 -.386E+01 0.143E+02 -.342E+02 -.114E+01 -.189E+01 0.479E+01 0.225E-03 0.188E-03 -.498E-04
-.201E+01 -.317E+02 0.433E+02 0.138E+01 0.335E+02 -.462E+02 0.326E+00 -.164E+01 0.281E+01 0.786E-04 0.337E-03 -.245E-03
-.396E+02 -.323E+02 -.194E+02 0.419E+02 0.338E+02 0.214E+02 -.219E+01 -.144E+01 -.184E+01 0.134E-03 0.240E-03 0.124E-03
0.160E+02 -.281E+01 -.129E+02 -.173E+02 0.700E+00 0.182E+02 0.117E+01 0.192E+01 -.478E+01 0.158E-03 0.143E-03 0.161E-03
-----------------------------------------------------------------------------------------------
-.320E+01 -.907E+01 -.120E+02 0.249E-13 0.493E-13 0.117E-12 0.320E+01 0.906E+01 0.120E+02 0.175E-02 -.735E-02 -.394E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71697 2.14995 4.95091 0.021609 -0.064337 0.015489
5.59297 4.50930 4.00516 0.070224 0.010298 0.008581
3.27847 3.56716 6.74739 0.070336 -0.262077 -0.019674
3.67897 5.86610 5.37671 -0.077857 -0.084314 0.153826
3.36182 2.17417 5.87693 -0.026886 -0.084944 -0.011138
6.03396 2.99044 4.44248 -0.043378 -0.113785 0.050282
2.94760 5.16890 6.69970 0.199323 0.172012 -0.288091
5.07139 5.99369 4.48355 -0.141448 -0.240500 0.255003
3.42600 1.04772 6.84783 -0.010466 0.037441 -0.048002
2.17830 2.07175 4.97056 0.052723 -0.000915 0.061916
6.58535 2.27511 3.26087 -0.030323 0.090853 0.008836
7.03172 3.06738 5.54911 -0.006111 0.008101 -0.007707
1.47357 5.33215 6.62179 -0.009818 0.153295 -0.190836
3.45846 5.72429 7.97926 0.108387 0.152374 -0.073344
3.22240 8.82893 4.13479 0.114716 0.249351 -0.509584
4.89331 6.74320 3.22445 -0.302956 0.130494 -0.018320
6.08736 6.65130 5.33738 0.146583 0.027892 0.111155
3.06223 8.56365 4.80173 -0.134656 -0.181241 0.501609
-----------------------------------------------------------------------------------
total drift: -0.005331 -0.016164 -0.003073
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2966405719 eV
energy without entropy= -91.3109982364 energy(sigma->0) = -91.30142646
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.237 2.976 0.005 4.218
4 1.234 2.960 0.005 4.199
5 0.672 0.955 0.306 1.932
6 0.671 0.957 0.307 1.935
7 0.672 0.951 0.301 1.924
8 0.672 0.952 0.300 1.925
9 0.152 0.001 0.000 0.153
10 0.151 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 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.154
18 0.160 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 150.335
User time (sec): 149.623
System time (sec): 0.712
Elapsed time (sec): 150.489
Maximum memory used (kb): 884168.
Average memory used (kb): N/A
Minor page faults: 142934
Major page faults: 0
Voluntary context switches: 2141