iterations/neb0_image09_iter181_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:55:56
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 0.216 0.494- 6 1.64 5 1.64
2 0.568 0.452 0.401- 8 1.64 6 1.65
3 0.323 0.349 0.678- 7 1.65 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.64
5 0.334 0.216 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.336 0.097 0.671- 5 1.48
10 0.218 0.213 0.488- 5 1.49
11 0.660 0.229 0.325- 6 1.48
12 0.705 0.302 0.556- 6 1.49
13 0.154 0.541 0.659- 7 1.49
14 0.356 0.568 0.798- 7 1.49
15 0.319 0.905 0.425- 18 0.76
16 0.474 0.676 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.288 0.856 0.474- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472038200 0.216444150 0.494066170
0.568070620 0.452406830 0.400944280
0.323216630 0.349233020 0.678057030
0.374598150 0.578296450 0.542831230
0.333548790 0.215536970 0.582346030
0.605514620 0.298253320 0.444528190
0.299158700 0.511901980 0.673014800
0.510410660 0.597536230 0.452134320
0.335739560 0.097102380 0.671459800
0.218258880 0.212801940 0.488047960
0.659515490 0.229178650 0.324813920
0.704526290 0.302222910 0.556013930
0.153987400 0.540820220 0.659142050
0.355504210 0.568293320 0.798414650
0.319029030 0.904782000 0.425469640
0.474085730 0.676201050 0.331899520
0.614795370 0.665562380 0.533826700
0.288087780 0.855944110 0.474047500
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)
0.47203820 0.21644415 0.49406617
0.56807062 0.45240683 0.40094428
0.32321663 0.34923302 0.67805703
0.37459815 0.57829645 0.54283123
0.33354879 0.21553697 0.58234603
0.60551462 0.29825332 0.44452819
0.29915870 0.51190198 0.67301480
0.51041066 0.59753623 0.45213432
0.33573956 0.09710238 0.67145980
0.21825888 0.21280194 0.48804796
0.65951549 0.22917865 0.32481392
0.70452629 0.30222291 0.55601393
0.15398740 0.54082022 0.65914205
0.35550421 0.56829332 0.79841465
0.31902903 0.90478200 0.42546964
0.47408573 0.67620105 0.33189952
0.61479537 0.66556238 0.53382670
0.28808778 0.85594411 0.47404750
position of ions in cartesian coordinates (Angst):
4.72038200 2.16444150 4.94066170
5.68070620 4.52406830 4.00944280
3.23216630 3.49233020 6.78057030
3.74598150 5.78296450 5.42831230
3.33548790 2.15536970 5.82346030
6.05514620 2.98253320 4.44528190
2.99158700 5.11901980 6.73014800
5.10410660 5.97536230 4.52134320
3.35739560 0.97102380 6.71459800
2.18258880 2.12801940 4.88047960
6.59515490 2.29178650 3.24813920
7.04526290 3.02222910 5.56013930
1.53987400 5.40820220 6.59142050
3.55504210 5.68293320 7.98414650
3.19029030 9.04782000 4.25469640
4.74085730 6.76201050 3.31899520
6.14795370 6.65562380 5.33826700
2.88087780 8.55944110 4.74047500
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1337
Maximum index for augmentation-charges 4058 (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) : 0.3741053E+03 (-0.1428080E+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 = 1067.96263770
-Hartree energ DENC = -2859.53287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05244585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01935958
eigenvalues EBANDS = -267.12105209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.10533126 eV
energy without entropy = 374.08597168 energy(sigma->0) = 374.09887807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708749E+03 (-0.3581371E+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 = 1067.96263770
-Hartree energ DENC = -2859.53287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05244585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146549
eigenvalues EBANDS = -637.97803002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23045924 eV
energy without entropy = 3.22899375 energy(sigma->0) = 3.22997074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9985954E+02 (-0.9952654E+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 = 1067.96263770
-Hartree energ DENC = -2859.53287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05244585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01450776
eigenvalues EBANDS = -737.85061143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62907991 eV
energy without entropy = -96.64358766 energy(sigma->0) = -96.63391583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4617732E+01 (-0.4607022E+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 = 1067.96263770
-Hartree energ DENC = -2859.53287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05244585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820829
eigenvalues EBANDS = -742.47204361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24681155 eV
energy without entropy = -101.26501984 energy(sigma->0) = -101.25288098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9123891E-01 (-0.9119818E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6995774 magnetization
Broyden mixing:
rms(total) = 0.22684E+01 rms(broyden)= 0.22675E+01
rms(prec ) = 0.27717E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -2859.53287777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05244585
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785240
eigenvalues EBANDS = -742.56292663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33805046 eV
energy without entropy = -101.35590286 energy(sigma->0) = -101.34400126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8660903E+01 (-0.3092145E+01)
number of electron 49.9999972 magnetization
augmentation part 2.1307932 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11900E+01
rms(prec ) = 0.13227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -2961.45831433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89069419
PAW double counting = 3155.41158772 -3093.80276376
entropy T*S EENTRO = 0.01762960
eigenvalues EBANDS = -637.33376968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67714737 eV
energy without entropy = -92.69477697 energy(sigma->0) = -92.68302391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8678720E+00 (-0.1715593E+00)
number of electron 49.9999973 magnetization
augmentation part 2.0451631 magnetization
Broyden mixing:
rms(total) = 0.47941E+00 rms(broyden)= 0.47934E+00
rms(prec ) = 0.58311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1129 1.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -2987.75547502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06942714
PAW double counting = 4870.33556399 -4808.85095561
entropy T*S EENTRO = 0.01546514
eigenvalues EBANDS = -612.22108991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80927538 eV
energy without entropy = -91.82474052 energy(sigma->0) = -91.81443043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755511E+00 (-0.5448719E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0639726 magnetization
Broyden mixing:
rms(total) = 0.16259E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.22143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1944 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3003.38171615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37535787
PAW double counting = 5640.92565016 -5579.45314136
entropy T*S EENTRO = 0.01413671
eigenvalues EBANDS = -597.51180041
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43372429 eV
energy without entropy = -91.44786100 energy(sigma->0) = -91.43843652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8122143E-01 (-0.1311415E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0661983 magnetization
Broyden mixing:
rms(total) = 0.42310E-01 rms(broyden)= 0.42289E-01
rms(prec ) = 0.85121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4302 1.0966 1.0966 1.6744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3019.09913977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37813833
PAW double counting = 5941.57893692 -5880.15951785
entropy T*S EENTRO = 0.01409491
eigenvalues EBANDS = -582.66280430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35250286 eV
energy without entropy = -91.36659776 energy(sigma->0) = -91.35720116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8289339E-02 (-0.4395742E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0556293 magnetization
Broyden mixing:
rms(total) = 0.29926E-01 rms(broyden)= 0.29914E-01
rms(prec ) = 0.52933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
2.4709 2.4709 0.9455 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3028.85804238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76171962
PAW double counting = 5954.12475394 -5892.72050148
entropy T*S EENTRO = 0.01444421
eigenvalues EBANDS = -573.26437632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34421352 eV
energy without entropy = -91.35865773 energy(sigma->0) = -91.34902825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4302582E-02 (-0.1159527E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0623303 magnetization
Broyden mixing:
rms(total) = 0.13109E-01 rms(broyden)= 0.13102E-01
rms(prec ) = 0.29198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
2.7926 1.9301 1.9301 0.9515 1.1627 1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3030.16966698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67781429
PAW double counting = 5877.00294047 -5815.55365172
entropy T*S EENTRO = 0.01439661
eigenvalues EBANDS = -571.91813767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34851610 eV
energy without entropy = -91.36291271 energy(sigma->0) = -91.35331497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3250651E-02 (-0.2883679E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0630042 magnetization
Broyden mixing:
rms(total) = 0.10826E-01 rms(broyden)= 0.10825E-01
rms(prec ) = 0.19070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7558
3.4979 2.5374 1.9872 0.9900 0.9900 1.1440 1.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3033.16114478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77398953
PAW double counting = 5891.82100718 -5830.36751692
entropy T*S EENTRO = 0.01434997
eigenvalues EBANDS = -569.03024062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35176675 eV
energy without entropy = -91.36611672 energy(sigma->0) = -91.35655007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3493761E-02 (-0.1136337E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0611841 magnetization
Broyden mixing:
rms(total) = 0.44632E-02 rms(broyden)= 0.44613E-02
rms(prec ) = 0.90860E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
4.2426 2.5409 2.1417 0.9406 1.3051 1.0930 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3034.65749507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78400874
PAW double counting = 5890.36098855 -5828.90735047
entropy T*S EENTRO = 0.01439480
eigenvalues EBANDS = -567.54759597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35526051 eV
energy without entropy = -91.36965531 energy(sigma->0) = -91.36005878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3195409E-02 (-0.7302616E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0601404 magnetization
Broyden mixing:
rms(total) = 0.37643E-02 rms(broyden)= 0.37614E-02
rms(prec ) = 0.60694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8803
5.3192 2.6472 2.2873 1.4216 0.9195 1.1020 1.1020 1.0618 1.0618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.36873553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79487988
PAW double counting = 5897.73038137 -5836.27894195
entropy T*S EENTRO = 0.01444007
eigenvalues EBANDS = -566.84826867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35845592 eV
energy without entropy = -91.37289599 energy(sigma->0) = -91.36326928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1424341E-02 (-0.1468727E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0598699 magnetization
Broyden mixing:
rms(total) = 0.33904E-02 rms(broyden)= 0.33900E-02
rms(prec ) = 0.48572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9739
6.2181 2.8533 2.3466 1.9260 1.1569 1.1569 1.0957 1.0957 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.54544289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79814169
PAW double counting = 5899.38325263 -5837.93274237
entropy T*S EENTRO = 0.01441617
eigenvalues EBANDS = -566.67529438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35988026 eV
energy without entropy = -91.37429643 energy(sigma->0) = -91.36468565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1437785E-02 (-0.3133595E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0610033 magnetization
Broyden mixing:
rms(total) = 0.15873E-02 rms(broyden)= 0.15849E-02
rms(prec ) = 0.23735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0267
6.9047 3.2320 2.5680 2.0083 1.3416 1.1552 1.1552 0.9459 0.9459 1.0183
1.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.41954055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78457254
PAW double counting = 5893.32095946 -5831.86794096
entropy T*S EENTRO = 0.01439497
eigenvalues EBANDS = -566.79155240
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36131805 eV
energy without entropy = -91.37571301 energy(sigma->0) = -91.36611637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4657652E-03 (-0.6103107E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0611809 magnetization
Broyden mixing:
rms(total) = 0.13637E-02 rms(broyden)= 0.13632E-02
rms(prec ) = 0.17427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
7.0357 3.4619 2.6098 2.3385 1.7001 1.0528 1.0528 1.1188 1.1188 0.9704
0.9704 0.9041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.41395565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78376831
PAW double counting = 5893.10368870 -5831.65077384
entropy T*S EENTRO = 0.01440837
eigenvalues EBANDS = -566.79670860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36178381 eV
energy without entropy = -91.37619218 energy(sigma->0) = -91.36658660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2353743E-03 (-0.4206974E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0609212 magnetization
Broyden mixing:
rms(total) = 0.86957E-03 rms(broyden)= 0.86916E-03
rms(prec ) = 0.10572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0448
7.3059 4.1930 2.6961 2.4229 1.7850 0.9618 0.9618 1.1553 1.1553 1.0717
1.0717 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.39519385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78310551
PAW double counting = 5893.16107491 -5831.70855587
entropy T*S EENTRO = 0.01441352
eigenvalues EBANDS = -566.81465230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36201919 eV
energy without entropy = -91.37643271 energy(sigma->0) = -91.36682369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4863028E-04 (-0.5382370E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0607878 magnetization
Broyden mixing:
rms(total) = 0.49044E-03 rms(broyden)= 0.49031E-03
rms(prec ) = 0.62939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0385
7.6160 4.3580 2.7433 2.3685 1.8965 1.0466 1.0466 1.1638 1.1638 1.1176
1.1176 0.9736 0.9736 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.40518933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78386987
PAW double counting = 5893.93261438 -5832.48037694
entropy T*S EENTRO = 0.01441235
eigenvalues EBANDS = -566.80518703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36206782 eV
energy without entropy = -91.37648017 energy(sigma->0) = -91.36687193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.3030748E-04 (-0.5355038E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0607490 magnetization
Broyden mixing:
rms(total) = 0.13627E-03 rms(broyden)= 0.13581E-03
rms(prec ) = 0.21237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0648
7.8682 4.6664 2.6971 2.6971 1.8980 1.8980 1.0294 1.0294 1.1185 1.1185
1.0898 1.0898 0.9368 0.9368 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.40858183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78434025
PAW double counting = 5894.20420450 -5832.75200334
entropy T*S EENTRO = 0.01440830
eigenvalues EBANDS = -566.80225490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36209813 eV
energy without entropy = -91.37650643 energy(sigma->0) = -91.36690089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2071008E-04 (-0.3234723E-06)
number of electron 49.9999974 magnetization
augmentation part 2.0607615 magnetization
Broyden mixing:
rms(total) = 0.19627E-03 rms(broyden)= 0.19620E-03
rms(prec ) = 0.24471E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0251
7.9326 4.7707 2.7369 2.7369 2.1395 1.8845 1.0455 1.0455 1.1139 1.1139
1.0360 1.0360 0.9829 0.9829 0.9220 0.9220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.40283467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78402526
PAW double counting = 5894.22941650 -5832.77717417
entropy T*S EENTRO = 0.01440739
eigenvalues EBANDS = -566.80774803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36211884 eV
energy without entropy = -91.37652623 energy(sigma->0) = -91.36692130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2826560E-05 (-0.5260186E-07)
number of electron 49.9999974 magnetization
augmentation part 2.0607615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.96263770
-Hartree energ DENC = -3035.40290061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78402888
PAW double counting = 5894.27867876 -5832.82641901
entropy T*S EENTRO = 0.01440797
eigenvalues EBANDS = -566.80770654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36212166 eV
energy without entropy = -91.37652963 energy(sigma->0) = -91.36692432
--------------------------------------------------------------------------------------------------------
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 -79.7054 2 -79.7067 3 -79.7302 4 -79.7539 5 -93.1420
6 -93.1419 7 -93.1724 8 -93.1448 9 -39.6848 10 -39.6627
11 -39.6918 12 -39.6390 13 -39.7088 14 -39.7081 15 -40.3949
16 -39.6809 17 -39.6618 18 -40.4000
E-fermi : -5.7226 XC(G=0): -2.6011 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.039 -0.019 0.002 0.049 0.024 -0.003
-16.766 20.573 0.049 0.024 -0.003 -0.062 -0.030 0.004
-0.039 0.049 -10.249 0.013 -0.037 12.661 -0.018 0.050
-0.019 0.024 0.013 -10.256 0.065 -0.018 12.669 -0.087
0.002 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.795
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0.024 -0.030 -0.018 12.669 -0.087 0.023 -15.570 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.576 0.140 0.126 0.061 -0.008 0.025 0.012 -0.002
0.135 0.126 2.261 -0.030 0.074 0.276 -0.019 0.051
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-0.003 -0.002 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 109.86141 1219.89288 -261.79376 -41.23359 -45.81100 -738.31985
Hartree 811.60516 1672.69369 551.10286 -35.43917 -28.77626 -476.49183
E(xc) -204.55751 -203.98623 -204.74117 0.03612 -0.11015 -0.67746
Local -1500.91073 -3451.43120 -876.92549 78.32321 70.48797 1188.82646
n-local 15.01968 14.37761 15.12124 -0.37488 0.35920 1.01658
augment 7.62746 6.96796 7.91500 0.01065 0.06192 0.80024
Kinetic 750.73094 731.21872 758.64895 -1.44363 3.89011 24.84252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0905403 -2.7335385 -3.1393079 -0.1213029 0.1017928 -0.0033357
in kB -4.9515936 -4.3796134 -5.0297279 -0.1943488 0.1630900 -0.0053444
external PRESSURE = -4.7869783 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
-----------------------------------------------------------------------------------------------
-.351E+02 0.183E+03 0.578E+02 0.360E+02 -.199E+03 -.655E+02 -.953E+00 0.159E+02 0.767E+01 0.742E-04 0.103E-03 0.190E-03
-.125E+03 -.442E+02 0.166E+03 0.129E+03 0.458E+02 -.185E+03 -.388E+01 -.165E+01 0.189E+02 0.905E-04 0.215E-03 -.311E-03
0.801E+02 0.584E+02 -.191E+03 -.774E+02 -.643E+02 0.210E+03 -.278E+01 0.590E+01 -.197E+02 -.606E-04 0.312E-04 0.377E-03
0.886E+02 -.156E+03 0.152E+02 -.101E+03 0.165E+03 -.232E+02 0.120E+02 -.926E+01 0.796E+01 -.347E-04 0.246E-03 0.404E-04
0.113E+03 0.139E+03 -.176E+02 -.116E+03 -.142E+03 0.176E+02 0.256E+01 0.239E+01 0.712E-01 -.555E-03 0.184E-03 0.583E-03
-.166E+03 0.799E+02 0.402E+02 0.169E+03 -.810E+02 -.401E+02 -.335E+01 0.118E+01 -.108E+00 0.444E-03 0.564E-03 -.268E-03
0.107E+03 -.917E+02 -.130E+03 -.109E+03 0.933E+02 0.132E+03 0.177E+01 -.160E+01 -.237E+01 0.169E-03 -.110E-03 -.729E-04
-.757E+02 -.155E+03 0.577E+02 0.775E+02 0.158E+03 -.584E+02 -.173E+01 -.304E+01 0.725E+00 -.146E-03 -.179E-03 0.378E-04
0.888E+01 0.412E+02 -.307E+02 -.883E+01 -.438E+02 0.327E+02 -.529E-01 0.258E+01 -.194E+01 -.455E-04 -.372E-04 0.448E-04
0.454E+02 0.154E+02 0.267E+02 -.478E+02 -.155E+02 -.287E+02 0.244E+01 0.675E-01 0.200E+01 -.451E-04 -.152E-05 0.320E-04
-.293E+02 0.260E+02 0.394E+02 0.305E+02 -.275E+02 -.420E+02 -.117E+01 0.150E+01 0.260E+01 0.394E-04 0.510E-06 -.543E-04
-.455E+02 0.824E+01 -.283E+02 0.475E+02 -.817E+01 0.306E+02 -.209E+01 -.783E-01 -.234E+01 0.412E-04 0.313E-04 0.222E-04
0.508E+02 -.164E+02 -.864E+01 -.539E+02 0.170E+02 0.833E+01 0.311E+01 -.621E+00 0.299E+00 0.133E-04 -.680E-05 0.409E-04
-.594E+01 -.240E+02 -.486E+02 0.716E+01 0.252E+02 0.513E+02 -.121E+01 -.121E+01 -.270E+01 0.301E-05 0.112E-04 0.146E-04
0.117E+01 -.130E+02 0.225E+02 0.811E+00 0.161E+02 -.257E+02 -.204E+01 -.321E+01 0.322E+01 0.160E-04 -.383E-04 0.447E-04
0.288E+01 -.325E+02 0.424E+02 -.368E+01 0.342E+02 -.451E+02 0.799E+00 -.172E+01 0.263E+01 0.143E-04 0.153E-04 -.735E-05
-.392E+02 -.328E+02 -.185E+02 0.414E+02 0.342E+02 0.202E+02 -.221E+01 -.145E+01 -.172E+01 -.415E-04 -.103E-05 -.541E-05
0.205E+02 0.478E+01 -.681E+01 -.225E+02 -.793E+01 0.993E+01 0.205E+01 0.325E+01 -.320E+01 0.558E-04 0.182E-04 0.658E-05
-----------------------------------------------------------------------------------------------
-.329E+01 -.890E+01 -.119E+02 0.568E-13 0.968E-13 -.355E-13 0.327E+01 0.889E+01 0.120E+02 0.324E-04 0.105E-02 0.714E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72038 2.16444 4.94066 0.002835 0.007607 -0.006677
5.68071 4.52407 4.00944 -0.009250 -0.050731 0.017443
3.23217 3.49233 6.78057 0.006616 0.006039 -0.031374
3.74598 5.78296 5.42831 -0.019042 -0.011671 0.026676
3.33549 2.15537 5.82346 0.008274 -0.004100 0.004005
6.05515 2.98253 4.44528 0.012399 0.006429 -0.008312
2.99159 5.11902 6.73015 0.020781 0.028841 -0.029241
5.10411 5.97536 4.52134 0.005594 0.010022 0.007080
3.35740 0.97102 6.71460 -0.005679 -0.019077 0.025983
2.18259 2.12802 4.88048 -0.000216 -0.008178 -0.000514
6.59515 2.29179 3.24814 -0.008740 0.000416 -0.001171
7.04526 3.02223 5.56014 -0.008003 -0.007336 -0.004906
1.53987 5.40820 6.59142 -0.005364 0.001669 -0.007110
3.55504 5.68293 7.98415 0.009680 0.012804 0.014334
3.19029 9.04782 4.25470 -0.059759 -0.069632 0.077724
4.74086 6.76201 3.31900 -0.003020 0.000320 -0.017315
6.14795 6.65562 5.33827 0.004652 -0.000032 0.020428
2.88088 8.55944 4.74047 0.048241 0.096610 -0.087054
-----------------------------------------------------------------------------------
total drift: -0.013997 -0.007940 0.013020
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3621216625 eV
energy without entropy= -91.3765296295 energy(sigma->0) = -91.36692432
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.238 2.969 0.005 4.212
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.305 1.934
6 0.671 0.956 0.306 1.933
7 0.673 0.956 0.305 1.934
8 0.672 0.956 0.306 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
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 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.747
User time (sec): 158.003
System time (sec): 0.744
Elapsed time (sec): 158.920
Maximum memory used (kb): 887012.
Average memory used (kb): N/A
Minor page faults: 176395
Major page faults: 0
Voluntary context switches: 1985