iterations/neb0_image09_iter58_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 23:10:55
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 0.212 0.494- 5 1.64 6 1.65
2 0.560 0.451 0.402- 6 1.64 8 1.65
3 0.329 0.355 0.675- 7 1.64 5 1.65
4 0.368 0.586 0.539- 8 1.64 7 1.64
5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.296 0.516 0.669- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.506 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.341 0.103 0.682- 5 1.49
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.323 0.878 0.414- 18 0.74
16 0.477 0.677 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.308 0.853 0.482- 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)
0.472193380 0.211846230 0.494320530
0.560180560 0.451469640 0.402187460
0.329394830 0.355462700 0.674658850
0.367923650 0.585753830 0.538618880
0.336256520 0.216109850 0.586335330
0.603108300 0.298998240 0.444966950
0.296390630 0.516312490 0.669373760
0.506431850 0.599057540 0.451193440
0.340594610 0.102788410 0.682310280
0.217766810 0.208839300 0.496012590
0.658543800 0.231721430 0.324957770
0.702209600 0.307476900 0.556119860
0.149855080 0.538295070 0.655764490
0.350892310 0.576862110 0.793867800
0.323466610 0.877598640 0.413652350
0.477078040 0.677429140 0.328976440
0.610270970 0.663954530 0.536203390
0.307528610 0.852541890 0.481537820
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)
0.47219338 0.21184623 0.49432053
0.56018056 0.45146964 0.40218746
0.32939483 0.35546270 0.67465885
0.36792365 0.58575383 0.53861888
0.33625652 0.21610985 0.58633533
0.60310830 0.29899824 0.44496695
0.29639063 0.51631249 0.66937376
0.50643185 0.59905754 0.45119344
0.34059461 0.10278841 0.68231028
0.21776681 0.20883930 0.49601259
0.65854380 0.23172143 0.32495777
0.70220960 0.30747690 0.55611986
0.14985508 0.53829507 0.65576449
0.35089231 0.57686211 0.79386780
0.32346661 0.87759864 0.41365235
0.47707804 0.67742914 0.32897644
0.61027097 0.66395453 0.53620339
0.30752861 0.85254189 0.48153782
position of ions in cartesian coordinates (Angst):
4.72193380 2.11846230 4.94320530
5.60180560 4.51469640 4.02187460
3.29394830 3.55462700 6.74658850
3.67923650 5.85753830 5.38618880
3.36256520 2.16109850 5.86335330
6.03108300 2.98998240 4.44966950
2.96390630 5.16312490 6.69373760
5.06431850 5.99057540 4.51193440
3.40594610 1.02788410 6.82310280
2.17766810 2.08839300 4.96012590
6.58543800 2.31721430 3.24957770
7.02209600 3.07476900 5.56119860
1.49855080 5.38295070 6.55764490
3.50892310 5.76862110 7.93867800
3.23466610 8.77598640 4.13652350
4.77078040 6.77429140 3.28976440
6.10270970 6.63954530 5.36203390
3.07528610 8.52541890 4.81537820
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746328E+03 (-0.1428139E+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 = 1077.62858772
-Hartree energ DENC = -2869.04263569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08418997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642790
eigenvalues EBANDS = -266.77859943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.63278847 eV
energy without entropy = 374.61636057 energy(sigma->0) = 374.62731250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721214E+03 (-0.3597625E+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 = 1077.62858772
-Hartree energ DENC = -2869.04263569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08418997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531373
eigenvalues EBANDS = -638.88887442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.51139931 eV
energy without entropy = 2.50608558 energy(sigma->0) = 2.50962807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9946935E+02 (-0.9913557E+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 = 1077.62858772
-Hartree energ DENC = -2869.04263569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08418997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447605
eigenvalues EBANDS = -738.36738502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.95794898 eV
energy without entropy = -96.97242502 energy(sigma->0) = -96.96277433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4289679E+01 (-0.4280869E+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 = 1077.62858772
-Hartree energ DENC = -2869.04263569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08418997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01844217
eigenvalues EBANDS = -742.66102992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24762776 eV
energy without entropy = -101.26606993 energy(sigma->0) = -101.25377515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8366125E-01 (-0.8362438E-01)
number of electron 49.9999997 magnetization
augmentation part 2.6989606 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27728E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -2869.04263569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08418997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01810627
eigenvalues EBANDS = -742.74435528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33128901 eV
energy without entropy = -101.34939528 energy(sigma->0) = -101.33732444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8660889E+01 (-0.3091709E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1295967 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1889
1.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -2970.98040928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91756794
PAW double counting = 3153.48521396 -3091.87349531
entropy T*S EENTRO = 0.01676488
eigenvalues EBANDS = -637.49978095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67039983 eV
energy without entropy = -92.68716471 energy(sigma->0) = -92.67598813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8716622E+00 (-0.1717170E+00)
number of electron 49.9999996 magnetization
augmentation part 2.0442062 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1118 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -2997.33795318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09464686
PAW double counting = 4864.06803841 -4802.57878004
entropy T*S EENTRO = 0.01498113
eigenvalues EBANDS = -612.32340969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79873759 eV
energy without entropy = -91.81371872 energy(sigma->0) = -91.80373130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3786402E+00 (-0.5450111E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0628614 magnetization
Broyden mixing:
rms(total) = 0.16262E+00 rms(broyden)= 0.16261E+00
rms(prec ) = 0.22205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1956 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3013.07075395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40273833
PAW double counting = 5632.64214243 -5571.16477955
entropy T*S EENTRO = 0.01390574
eigenvalues EBANDS = -597.50708934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42009742 eV
energy without entropy = -91.43400317 energy(sigma->0) = -91.42473267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8231403E-01 (-0.1316209E-01)
number of electron 49.9999996 magnetization
augmentation part 2.0653164 magnetization
Broyden mixing:
rms(total) = 0.42472E-01 rms(broyden)= 0.42450E-01
rms(prec ) = 0.86050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5920
2.4518 1.0976 1.0976 1.7208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3028.85569049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40454204
PAW double counting = 5932.86113416 -5871.43580335
entropy T*S EENTRO = 0.01387946
eigenvalues EBANDS = -582.58958414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33778340 eV
energy without entropy = -91.35166286 energy(sigma->0) = -91.34240988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8848014E-02 (-0.4775044E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0542796 magnetization
Broyden mixing:
rms(total) = 0.30903E-01 rms(broyden)= 0.30891E-01
rms(prec ) = 0.53755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6534
2.4895 2.4895 0.9538 1.1670 1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3039.04533031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80187731
PAW double counting = 5945.02053431 -5883.61093087
entropy T*S EENTRO = 0.01418244
eigenvalues EBANDS = -572.77300719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32893538 eV
energy without entropy = -91.34311783 energy(sigma->0) = -91.33366286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.4585962E-02 (-0.1457085E-02)
number of electron 49.9999996 magnetization
augmentation part 2.0623420 magnetization
Broyden mixing:
rms(total) = 0.15223E-01 rms(broyden)= 0.15214E-01
rms(prec ) = 0.30544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
2.8155 1.9538 1.9538 0.9487 1.1586 1.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3040.02262030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69310472
PAW double counting = 5861.20048294 -5799.74111262
entropy T*S EENTRO = 0.01411482
eigenvalues EBANDS = -571.74122982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33352135 eV
energy without entropy = -91.34763616 energy(sigma->0) = -91.33822629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2789098E-02 (-0.3083157E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0626220 magnetization
Broyden mixing:
rms(total) = 0.12036E-01 rms(broyden)= 0.12035E-01
rms(prec ) = 0.20091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8019
3.7122 2.5613 2.0302 0.9646 1.0360 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3043.11525666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79671138
PAW double counting = 5879.48001944 -5818.01889148
entropy T*S EENTRO = 0.01408741
eigenvalues EBANDS = -568.75671946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33631044 eV
energy without entropy = -91.35039786 energy(sigma->0) = -91.34100625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3982441E-02 (-0.2172859E-03)
number of electron 49.9999996 magnetization
augmentation part 2.0591202 magnetization
Broyden mixing:
rms(total) = 0.46743E-02 rms(broyden)= 0.46688E-02
rms(prec ) = 0.88554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
4.5559 2.5674 2.1735 1.5253 1.1488 1.1488 0.9802 0.9802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3044.89958659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82139555
PAW double counting = 5884.61100644 -5823.15309306
entropy T*S EENTRO = 0.01413739
eigenvalues EBANDS = -566.99789154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34029288 eV
energy without entropy = -91.35443027 energy(sigma->0) = -91.34500535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3309185E-02 (-0.5287495E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0594827 magnetization
Broyden mixing:
rms(total) = 0.30102E-02 rms(broyden)= 0.30088E-02
rms(prec ) = 0.50831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9547
5.6196 2.6844 2.4167 1.6229 0.9189 1.0740 1.0740 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.36960211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82111907
PAW double counting = 5888.30597122 -5826.84737577
entropy T*S EENTRO = 0.01416446
eigenvalues EBANDS = -566.53161785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34360207 eV
energy without entropy = -91.35776653 energy(sigma->0) = -91.34832356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1631261E-02 (-0.1499555E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0589787 magnetization
Broyden mixing:
rms(total) = 0.31765E-02 rms(broyden)= 0.31761E-02
rms(prec ) = 0.44042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9830
6.1659 2.7386 2.1796 2.0627 0.9574 0.9574 1.2109 1.2109 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.60800342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82711535
PAW double counting = 5889.81760415 -5828.36115460
entropy T*S EENTRO = 0.01415213
eigenvalues EBANDS = -566.29868585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34523333 eV
energy without entropy = -91.35938546 energy(sigma->0) = -91.34995071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1161174E-02 (-0.2962580E-04)
number of electron 49.9999996 magnetization
augmentation part 2.0601451 magnetization
Broyden mixing:
rms(total) = 0.18857E-02 rms(broyden)= 0.18837E-02
rms(prec ) = 0.25904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0035
6.8531 3.1899 2.5089 2.0122 1.1575 0.9484 0.9484 1.1520 1.1520 1.0579
1.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.39347469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81060779
PAW double counting = 5881.20790939 -5819.74809723
entropy T*S EENTRO = 0.01412453
eigenvalues EBANDS = -566.50120321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34639450 eV
energy without entropy = -91.36051904 energy(sigma->0) = -91.35110268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2383522E-03 (-0.3328055E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0600857 magnetization
Broyden mixing:
rms(total) = 0.13431E-02 rms(broyden)= 0.13430E-02
rms(prec ) = 0.17514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9859
7.0482 3.3681 2.5687 2.0307 1.2203 1.2203 1.4388 1.1492 1.1492 0.9411
0.9411 0.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.42538446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81225173
PAW double counting = 5883.14740196 -5821.68837851
entropy T*S EENTRO = 0.01414146
eigenvalues EBANDS = -566.47040397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34663286 eV
energy without entropy = -91.36077432 energy(sigma->0) = -91.35134668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2288402E-03 (-0.5180933E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0598846 magnetization
Broyden mixing:
rms(total) = 0.10147E-02 rms(broyden)= 0.10139E-02
rms(prec ) = 0.13127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.3375 4.0837 2.4936 2.4936 1.8165 1.1303 1.1303 1.0548 1.0548 0.9267
0.9267 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.41788452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81242046
PAW double counting = 5883.87285454 -5822.41404549
entropy T*S EENTRO = 0.01415268
eigenvalues EBANDS = -566.47809829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34686170 eV
energy without entropy = -91.36101438 energy(sigma->0) = -91.35157926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9765209E-04 (-0.1006891E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0598485 magnetization
Broyden mixing:
rms(total) = 0.47740E-03 rms(broyden)= 0.47732E-03
rms(prec ) = 0.60853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.6423 4.3050 2.6946 2.3953 1.9374 1.0403 1.0403 1.1620 1.1620 1.1128
1.1128 0.9532 0.9234 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.39475214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81147510
PAW double counting = 5883.52814217 -5822.06931504
entropy T*S EENTRO = 0.01414263
eigenvalues EBANDS = -566.50039099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34695935 eV
energy without entropy = -91.36110198 energy(sigma->0) = -91.35167356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.3818488E-04 (-0.1406870E-05)
number of electron 49.9999996 magnetization
augmentation part 2.0597261 magnetization
Broyden mixing:
rms(total) = 0.31994E-03 rms(broyden)= 0.31937E-03
rms(prec ) = 0.42041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0438
7.7581 4.6391 2.6763 2.6127 1.8645 1.8645 0.9776 0.9776 1.1580 1.1580
1.1167 1.1167 0.9056 0.9157 0.9157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.41172000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81266728
PAW double counting = 5884.24059696 -5822.78206501
entropy T*S EENTRO = 0.01413864
eigenvalues EBANDS = -566.48435432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34699753 eV
energy without entropy = -91.36113617 energy(sigma->0) = -91.35171041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2048463E-04 (-0.2973078E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0597340 magnetization
Broyden mixing:
rms(total) = 0.27539E-03 rms(broyden)= 0.27536E-03
rms(prec ) = 0.34787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
7.9401 4.9168 2.9488 2.5939 2.0492 2.0190 1.0023 1.0023 1.1735 1.1735
1.1100 1.1100 0.9315 0.9315 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.40734491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81234388
PAW double counting = 5884.34497774 -5822.88644549
entropy T*S EENTRO = 0.01414060
eigenvalues EBANDS = -566.48842876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34701802 eV
energy without entropy = -91.36115862 energy(sigma->0) = -91.35173155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4052462E-05 (-0.1094320E-06)
number of electron 49.9999996 magnetization
augmentation part 2.0597340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.62858772
-Hartree energ DENC = -3045.40785060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81240024
PAW double counting = 5884.41614946 -5822.95762042
entropy T*S EENTRO = 0.01414309
eigenvalues EBANDS = -566.48798277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34702207 eV
energy without entropy = -91.36116516 energy(sigma->0) = -91.35173644
--------------------------------------------------------------------------------------------------------
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 -79.6843 2 -79.7084 3 -79.7322 4 -79.7269 5 -93.1557
6 -93.1366 7 -93.1606 8 -93.1352 9 -39.6878 10 -39.6634
11 -39.6961 12 -39.6425 13 -39.7067 14 -39.6952 15 -40.4476
16 -39.6889 17 -39.6510 18 -40.4573
E-fermi : -5.7220 XC(G=0): -2.5948 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3167 2.00000
2 -23.7928 2.00000
3 -23.7868 2.00000
4 -23.2427 2.00000
5 -14.2692 2.00000
6 -13.0417 2.00000
7 -13.0350 2.00000
8 -11.0441 2.00000
9 -10.2954 2.00000
10 -9.6777 2.00000
11 -9.4268 2.00000
12 -9.1992 2.00000
13 -9.1556 2.00000
14 -8.9810 2.00000
15 -8.7949 2.00000
16 -8.4838 2.00000
17 -8.1205 2.00000
18 -7.7066 2.00000
19 -7.5983 2.00000
20 -7.1522 2.00000
21 -6.9660 2.00000
22 -6.8422 2.00000
23 -6.2372 2.00164
24 -6.1786 2.00578
25 -5.8850 1.98761
26 0.1858 0.00000
27 0.4052 0.00000
28 0.4940 0.00000
29 0.6066 0.00000
30 0.7627 0.00000
31 1.2972 0.00000
32 1.4167 0.00000
33 1.5036 0.00000
34 1.5388 0.00000
35 1.7754 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7931 2.00000
3 -23.7873 2.00000
4 -23.2432 2.00000
5 -14.2694 2.00000
6 -13.0419 2.00000
7 -13.0355 2.00000
8 -11.0446 2.00000
9 -10.2938 2.00000
10 -9.6798 2.00000
11 -9.4265 2.00000
12 -9.2003 2.00000
13 -9.1565 2.00000
14 -8.9814 2.00000
15 -8.7948 2.00000
16 -8.4844 2.00000
17 -8.1210 2.00000
18 -7.7073 2.00000
19 -7.5993 2.00000
20 -7.1535 2.00000
21 -6.9670 2.00000
22 -6.8433 2.00000
23 -6.2335 2.00178
24 -6.1790 2.00574
25 -5.8924 2.00437
26 0.3169 0.00000
27 0.3435 0.00000
28 0.6106 0.00000
29 0.6696 0.00000
30 0.7267 0.00000
31 0.9312 0.00000
32 1.4351 0.00000
33 1.4694 0.00000
34 1.6737 0.00000
35 1.7273 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7933 2.00000
3 -23.7872 2.00000
4 -23.2431 2.00000
5 -14.2688 2.00000
6 -13.0430 2.00000
7 -13.0362 2.00000
8 -11.0430 2.00000
9 -10.2718 2.00000
10 -9.6524 2.00000
11 -9.5124 2.00000
12 -9.2802 2.00000
13 -9.1453 2.00000
14 -8.9130 2.00000
15 -8.7255 2.00000
16 -8.4843 2.00000
17 -8.1486 2.00000
18 -7.7047 2.00000
19 -7.5987 2.00000
20 -7.1541 2.00000
21 -6.9661 2.00000
22 -6.8563 2.00000
23 -6.2362 2.00168
24 -6.1826 2.00534
25 -5.8814 1.97854
26 0.2660 0.00000
27 0.4786 0.00000
28 0.5196 0.00000
29 0.6629 0.00000
30 0.9365 0.00000
31 1.1133 0.00000
32 1.2734 0.00000
33 1.3554 0.00000
34 1.5772 0.00000
35 1.6839 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7932 2.00000
3 -23.7873 2.00000
4 -23.2431 2.00000
5 -14.2694 2.00000
6 -13.0420 2.00000
7 -13.0353 2.00000
8 -11.0446 2.00000
9 -10.2955 2.00000
10 -9.6781 2.00000
11 -9.4271 2.00000
12 -9.1998 2.00000
13 -9.1564 2.00000
14 -8.9817 2.00000
15 -8.7951 2.00000
16 -8.4834 2.00000
17 -8.1215 2.00000
18 -7.7072 2.00000
19 -7.5992 2.00000
20 -7.1535 2.00000
21 -6.9655 2.00000
22 -6.8432 2.00000
23 -6.2376 2.00162
24 -6.1803 2.00558
25 -5.8870 1.99220
26 0.3160 0.00000
27 0.4263 0.00000
28 0.4883 0.00000
29 0.6654 0.00000
30 0.7491 0.00000
31 0.8602 0.00000
32 1.3026 0.00000
33 1.6512 0.00000
34 1.6668 0.00000
35 1.7515 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3170 2.00000
2 -23.7932 2.00000
3 -23.7873 2.00000
4 -23.2431 2.00000
5 -14.2687 2.00000
6 -13.0431 2.00000
7 -13.0364 2.00000
8 -11.0430 2.00000
9 -10.2699 2.00000
10 -9.6541 2.00000
11 -9.5119 2.00000
12 -9.2802 2.00000
13 -9.1459 2.00000
14 -8.9130 2.00000
15 -8.7251 2.00000
16 -8.4844 2.00000
17 -8.1486 2.00000
18 -7.7047 2.00000
19 -7.5987 2.00000
20 -7.1541 2.00000
21 -6.9664 2.00000
22 -6.8564 2.00000
23 -6.2323 2.00184
24 -6.1819 2.00542
25 -5.8881 1.99493
26 0.3406 0.00000
27 0.5374 0.00000
28 0.5966 0.00000
29 0.6732 0.00000
30 0.9153 0.00000
31 1.0530 0.00000
32 1.2254 0.00000
33 1.3741 0.00000
34 1.4774 0.00000
35 1.5063 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7931 2.00000
3 -23.7873 2.00000
4 -23.2431 2.00000
5 -14.2687 2.00000
6 -13.0430 2.00000
7 -13.0362 2.00000
8 -11.0430 2.00000
9 -10.2716 2.00000
10 -9.6524 2.00000
11 -9.5124 2.00000
12 -9.2801 2.00000
13 -9.1459 2.00000
14 -8.9132 2.00000
15 -8.7254 2.00000
16 -8.4834 2.00000
17 -8.1491 2.00000
18 -7.7048 2.00000
19 -7.5987 2.00000
20 -7.1541 2.00000
21 -6.9649 2.00000
22 -6.8560 2.00000
23 -6.2359 2.00169
24 -6.1835 2.00524
25 -5.8825 1.98136
26 0.3801 0.00000
27 0.4293 0.00000
28 0.5697 0.00000
29 0.7125 0.00000
30 0.9111 0.00000
31 1.0290 0.00000
32 1.2147 0.00000
33 1.3389 0.00000
34 1.5072 0.00000
35 1.6981 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3171 2.00000
2 -23.7932 2.00000
3 -23.7872 2.00000
4 -23.2432 2.00000
5 -14.2694 2.00000
6 -13.0420 2.00000
7 -13.0355 2.00000
8 -11.0446 2.00000
9 -10.2935 2.00000
10 -9.6796 2.00000
11 -9.4265 2.00000
12 -9.2002 2.00000
13 -9.1570 2.00000
14 -8.9818 2.00000
15 -8.7948 2.00000
16 -8.4834 2.00000
17 -8.1214 2.00000
18 -7.7074 2.00000
19 -7.5993 2.00000
20 -7.1538 2.00000
21 -6.9660 2.00000
22 -6.8430 2.00000
23 -6.2332 2.00180
24 -6.1798 2.00565
25 -5.8937 2.00701
26 0.3244 0.00000
27 0.3858 0.00000
28 0.5602 0.00000
29 0.6899 0.00000
30 0.8585 0.00000
31 1.0414 0.00000
32 1.2025 0.00000
33 1.4324 0.00000
34 1.5846 0.00000
35 1.7931 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3166 2.00000
2 -23.7928 2.00000
3 -23.7869 2.00000
4 -23.2428 2.00000
5 -14.2686 2.00000
6 -13.0428 2.00000
7 -13.0362 2.00000
8 -11.0425 2.00000
9 -10.2694 2.00000
10 -9.6538 2.00000
11 -9.5114 2.00000
12 -9.2798 2.00000
13 -9.1462 2.00000
14 -8.9127 2.00000
15 -8.7248 2.00000
16 -8.4831 2.00000
17 -8.1489 2.00000
18 -7.7042 2.00000
19 -7.5983 2.00000
20 -7.1538 2.00000
21 -6.9650 2.00000
22 -6.8552 2.00000
23 -6.2313 2.00188
24 -6.1825 2.00535
25 -5.8886 1.99597
26 0.3828 0.00000
27 0.5217 0.00000
28 0.5620 0.00000
29 0.6879 0.00000
30 1.0002 0.00000
31 1.1606 0.00000
32 1.2118 0.00000
33 1.3518 0.00000
34 1.5199 0.00000
35 1.6209 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
13.679 -16.760 -0.043 -0.021 0.003 0.054 0.027 -0.004
-16.760 20.566 0.055 0.027 -0.004 -0.069 -0.034 0.005
-0.043 0.055 -10.249 0.012 -0.036 12.660 -0.017 0.048
-0.021 0.027 0.012 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.004 -0.036 0.065 -10.341 0.048 -0.087 12.784
0.054 -0.069 12.660 -0.017 0.048 -15.558 0.022 -0.065
0.027 -0.034 -0.017 12.668 -0.087 0.022 -15.568 0.117
-0.004 0.005 0.048 -0.087 12.784 -0.065 0.117 -15.724
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.149 0.072 -0.013 0.061 0.029 -0.005
0.572 0.140 0.140 0.068 -0.010 0.028 0.013 -0.002
0.149 0.140 2.263 -0.028 0.070 0.279 -0.018 0.049
0.072 0.068 -0.028 2.298 -0.125 -0.018 0.292 -0.088
-0.013 -0.010 0.070 -0.125 2.452 0.049 -0.089 0.407
0.061 0.028 0.279 -0.018 0.049 0.039 -0.005 0.014
0.029 0.013 -0.018 0.292 -0.089 -0.005 0.043 -0.025
-0.005 -0.002 0.049 -0.088 0.407 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 77.37831 1260.69092 -260.44275 -81.03708 -60.90318 -725.36329
Hartree 786.77061 1708.33672 550.29560 -58.77744 -40.54297 -469.45726
E(xc) -204.62555 -204.02611 -204.70374 -0.05334 -0.08924 -0.63151
Local -1444.93899 -3529.13442 -874.76174 138.61623 97.77916 1170.15147
n-local 15.21290 14.32381 14.83334 -0.06728 0.22970 0.67670
augment 7.61386 6.96578 7.88677 0.05886 0.06084 0.79393
Kinetic 752.02397 732.61673 756.42977 1.08775 3.10018 23.62094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0318450 -2.6935196 -2.9297017 -0.1723054 -0.3655064 -0.2090188
in kB -4.8575533 -4.3154960 -4.6939016 -0.2760638 -0.5856060 -0.3348851
external PRESSURE = -4.6223169 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.189E+03 0.592E+02 0.371E+02 -.207E+03 -.678E+02 -.123E+01 0.177E+02 0.864E+01 0.659E-04 0.401E-03 0.280E-03
-.118E+03 -.411E+02 0.166E+03 0.120E+03 0.423E+02 -.185E+03 -.207E+01 -.119E+01 0.184E+02 0.185E-03 0.145E-03 -.367E-03
0.705E+02 0.540E+02 -.189E+03 -.653E+02 -.588E+02 0.207E+03 -.521E+01 0.471E+01 -.182E+02 0.120E-04 -.600E-04 0.535E-03
0.964E+02 -.157E+03 0.210E+02 -.110E+03 0.168E+03 -.296E+02 0.133E+02 -.109E+02 0.854E+01 0.228E-03 -.423E-04 0.882E-04
0.114E+03 0.139E+03 -.268E+02 -.116E+03 -.142E+03 0.268E+02 0.238E+01 0.243E+01 0.703E-01 -.220E-03 0.496E-03 0.554E-03
-.168E+03 0.776E+02 0.405E+02 0.171E+03 -.784E+02 -.405E+02 -.348E+01 0.746E+00 0.221E-01 0.760E-04 0.538E-03 -.168E-03
0.112E+03 -.882E+02 -.130E+03 -.114E+03 0.898E+02 0.132E+03 0.167E+01 -.157E+01 -.214E+01 0.146E-03 -.598E-03 0.189E-03
-.809E+02 -.151E+03 0.590E+02 0.827E+02 0.154E+03 -.596E+02 -.170E+01 -.309E+01 0.518E+00 0.176E-03 -.338E-03 -.149E-03
0.816E+01 0.399E+02 -.330E+02 -.807E+01 -.424E+02 0.350E+02 -.100E+00 0.244E+01 -.207E+01 -.363E-04 0.345E-06 0.491E-04
0.459E+02 0.168E+02 0.246E+02 -.484E+02 -.169E+02 -.265E+02 0.250E+01 0.164E+00 0.191E+01 -.290E-04 0.211E-04 0.411E-04
-.299E+02 0.253E+02 0.395E+02 0.311E+02 -.268E+02 -.422E+02 -.120E+01 0.146E+01 0.262E+01 0.300E-04 0.176E-04 -.582E-04
-.459E+02 0.694E+01 -.282E+02 0.480E+02 -.680E+01 0.305E+02 -.209E+01 -.182E+00 -.233E+01 0.255E-04 0.445E-04 0.273E-04
0.514E+02 -.142E+02 -.862E+01 -.546E+02 0.147E+02 0.833E+01 0.313E+01 -.475E+00 0.297E+00 -.203E-04 -.388E-04 0.565E-04
-.499E+01 -.248E+02 -.485E+02 0.614E+01 0.261E+02 0.511E+02 -.117E+01 -.129E+01 -.267E+01 0.986E-05 -.150E-04 0.427E-04
0.536E+01 -.126E+02 0.291E+02 -.419E+01 0.146E+02 -.342E+02 -.111E+01 -.174E+01 0.477E+01 0.316E-04 0.202E-06 0.299E-04
0.453E+00 -.319E+02 0.432E+02 -.111E+01 0.336E+02 -.459E+02 0.644E+00 -.171E+01 0.268E+01 0.339E-04 0.829E-05 -.370E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.138E+01 -.179E+01 -.370E-05 -.134E-04 -.348E-05
0.161E+02 -.416E+01 -.131E+02 -.173E+02 0.229E+01 0.181E+02 0.113E+01 0.178E+01 -.475E+01 0.403E-04 0.251E-04 -.123E-05
-----------------------------------------------------------------------------------------------
-.318E+01 -.789E+01 -.144E+02 -.320E-13 -.373E-13 -.391E-13 0.317E+01 0.786E+01 0.144E+02 0.751E-03 0.592E-03 0.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72193 2.11846 4.94321 0.113468 0.091876 -0.029370
5.60181 4.51470 4.02187 -0.060295 0.091375 -0.006892
3.29395 3.55463 6.74659 -0.002013 -0.134943 -0.034641
3.67924 5.85754 5.38619 -0.021288 -0.030394 -0.007695
3.36257 2.16110 5.86335 -0.054184 0.052636 0.065693
6.03108 2.98998 4.44967 -0.058947 -0.100979 0.045535
2.96391 5.16312 6.69374 -0.006564 0.048043 -0.011081
5.06432 5.99058 4.51193 0.079738 -0.031610 -0.029849
3.40595 1.02788 6.82310 -0.004579 0.011131 -0.011223
2.17767 2.08839 4.96013 0.032325 -0.008100 0.022551
6.58544 2.31721 3.24958 0.007764 -0.007419 0.003186
7.02210 3.07477 5.56120 -0.006835 -0.045334 0.000721
1.49855 5.38295 6.55764 0.014072 -0.011743 0.008479
3.50892 5.76862 7.93868 -0.014159 -0.016120 0.004526
3.23467 8.77599 4.13652 0.063813 0.175255 -0.318176
4.77078 6.77429 3.28976 -0.010285 0.008581 -0.010276
6.10271 6.63955 5.36203 0.024461 -0.006147 -0.009030
3.07529 8.52542 4.81538 -0.096493 -0.086108 0.317541
-----------------------------------------------------------------------------------
total drift: -0.012971 -0.024716 -0.018252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3470220710 eV
energy without entropy= -91.3611651632 energy(sigma->0) = -91.35173644
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.972 0.005 4.213
2 1.236 2.975 0.005 4.215
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.672 0.953 0.303 1.928
6 0.672 0.955 0.305 1.932
7 0.673 0.957 0.306 1.936
8 0.673 0.957 0.305 1.935
9 0.152 0.001 0.000 0.153
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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.562
User time (sec): 156.698
System time (sec): 0.864
Elapsed time (sec): 157.743
Maximum memory used (kb): 888412.
Average memory used (kb): N/A
Minor page faults: 171411
Major page faults: 0
Voluntary context switches: 4590