iterations/neb0_image04_iter204_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 06:00:41
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 0.465 0.254 0.488- 6 1.64 5 1.64
2 0.546 0.502 0.418- 6 1.63 8 1.64
3 0.293 0.350 0.677- 5 1.64 7 1.64
4 0.277 0.587 0.563- 18 0.97 7 1.65
5 0.326 0.229 0.571- 10 1.49 9 1.49 3 1.64 1 1.64
6 0.593 0.348 0.444- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.252 0.506 0.704- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.566 0.664 0.399- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.341 0.104 0.649- 5 1.49
10 0.216 0.218 0.470- 5 1.49
11 0.647 0.291 0.318- 6 1.49
12 0.695 0.345 0.553- 6 1.49
13 0.108 0.517 0.745- 7 1.49
14 0.343 0.557 0.811- 7 1.49
15 0.437 0.733 0.422- 8 1.48
16 0.611 0.691 0.260- 8 1.49
17 0.669 0.713 0.496- 8 1.49
18 0.225 0.665 0.541- 4 0.97
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)
0.465297170 0.254461880 0.488246090
0.546056140 0.501958540 0.418067260
0.292536290 0.349528420 0.676746940
0.277434720 0.586676430 0.562502540
0.325637970 0.229274190 0.570575330
0.592595020 0.347840410 0.444255680
0.251641140 0.506322670 0.704232430
0.566405870 0.663748370 0.399485610
0.340899050 0.103946170 0.649455860
0.216093710 0.218004510 0.470430480
0.647493950 0.290603730 0.318177360
0.694950060 0.345209630 0.553182500
0.108393290 0.516790920 0.745420310
0.342525080 0.556782600 0.810629120
0.437131950 0.732611180 0.422414720
0.610816080 0.690998810 0.260297920
0.669382420 0.712653620 0.495627320
0.224796100 0.665105780 0.541310650
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)
0.46529717 0.25446188 0.48824609
0.54605614 0.50195854 0.41806726
0.29253629 0.34952842 0.67674694
0.27743472 0.58667643 0.56250254
0.32563797 0.22927419 0.57057533
0.59259502 0.34784041 0.44425568
0.25164114 0.50632267 0.70423243
0.56640587 0.66374837 0.39948561
0.34089905 0.10394617 0.64945586
0.21609371 0.21800451 0.47043048
0.64749395 0.29060373 0.31817736
0.69495006 0.34520963 0.55318250
0.10839329 0.51679092 0.74542031
0.34252508 0.55678260 0.81062912
0.43713195 0.73261118 0.42241472
0.61081608 0.69099881 0.26029792
0.66938242 0.71265362 0.49562732
0.22479610 0.66510578 0.54131065
position of ions in cartesian coordinates (Angst):
4.65297170 2.54461880 4.88246090
5.46056140 5.01958540 4.18067260
2.92536290 3.49528420 6.76746940
2.77434720 5.86676430 5.62502540
3.25637970 2.29274190 5.70575330
5.92595020 3.47840410 4.44255680
2.51641140 5.06322670 7.04232430
5.66405870 6.63748370 3.99485610
3.40899050 1.03946170 6.49455860
2.16093710 2.18004510 4.70430480
6.47493950 2.90603730 3.18177360
6.94950060 3.45209630 5.53182500
1.08393290 5.16790920 7.45420310
3.42525080 5.56782600 8.10629120
4.37131950 7.32611180 4.22414720
6.10816080 6.90998810 2.60297920
6.69382420 7.12653620 4.95627320
2.24796100 6.65105780 5.41310650
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1339
Maximum index for augmentation-charges 4069 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3630296E+03 (-0.1435826E+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 = 926.91903215
-Hartree energ DENC = -2720.15366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00014766
eigenvalues EBANDS = -276.35555134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.02964027 eV
energy without entropy = 363.02978793 energy(sigma->0) = 363.02968949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3615849E+03 (-0.3487894E+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 = 926.91903215
-Hartree energ DENC = -2720.15366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00531098
eigenvalues EBANDS = -637.94587514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.44477511 eV
energy without entropy = 1.43946413 energy(sigma->0) = 1.44300478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9744169E+02 (-0.9714324E+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 = 926.91903215
-Hartree energ DENC = -2720.15366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02348532
eigenvalues EBANDS = -735.40574297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99691838 eV
energy without entropy = -96.02040370 energy(sigma->0) = -96.00474682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.4300547E+01 (-0.4291554E+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 = 926.91903215
-Hartree energ DENC = -2720.15366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02758613
eigenvalues EBANDS = -739.71039099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29746559 eV
energy without entropy = -100.32505173 energy(sigma->0) = -100.30666097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8311294E-01 (-0.8308459E-01)
number of electron 49.9999940 magnetization
augmentation part 2.6839027 magnetization
Broyden mixing:
rms(total) = 0.22350E+01 rms(broyden)= 0.22339E+01
rms(prec ) = 0.27488E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2720.15366044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89514957
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02738345
eigenvalues EBANDS = -739.79330125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38057853 eV
energy without entropy = -100.40796198 energy(sigma->0) = -100.38970634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8714943E+01 (-0.3107677E+01)
number of electron 49.9999950 magnetization
augmentation part 2.1201228 magnetization
Broyden mixing:
rms(total) = 0.11662E+01 rms(broyden)= 0.11659E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2824.47988304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64925384
PAW double counting = 3117.84627195 -3056.28232803
entropy T*S EENTRO = 0.02536647
eigenvalues EBANDS = -631.97850023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66563569 eV
energy without entropy = -91.69100216 energy(sigma->0) = -91.67409118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8649114E+00 (-0.1794168E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0363512 magnetization
Broyden mixing:
rms(total) = 0.48328E+00 rms(broyden)= 0.48321E+00
rms(prec ) = 0.59416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
1.1293 1.4152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2851.60956704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76828801
PAW double counting = 4748.57266680 -4687.13206892
entropy T*S EENTRO = 0.02702151
eigenvalues EBANDS = -605.98124799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80072429 eV
energy without entropy = -90.82774580 energy(sigma->0) = -90.80973146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4112766E+00 (-0.5631359E-01)
number of electron 49.9999950 magnetization
augmentation part 2.0565548 magnetization
Broyden mixing:
rms(total) = 0.16918E+00 rms(broyden)= 0.16914E+00
rms(prec ) = 0.23723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4408
2.1483 1.0871 1.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2867.89451261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06155057
PAW double counting = 5487.48521212 -5426.05990007
entropy T*S EENTRO = 0.02480078
eigenvalues EBANDS = -590.56078178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38944765 eV
energy without entropy = -90.41424843 energy(sigma->0) = -90.39771457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9223185E-01 (-0.1261690E-01)
number of electron 49.9999949 magnetization
augmentation part 2.0624882 magnetization
Broyden mixing:
rms(total) = 0.51771E-01 rms(broyden)= 0.51717E-01
rms(prec ) = 0.10265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
2.2721 1.1316 1.1316 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2882.88648237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99918404
PAW double counting = 5784.29161934 -5722.91637008
entropy T*S EENTRO = 0.02653083
eigenvalues EBANDS = -576.36588091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29721580 eV
energy without entropy = -90.32374663 energy(sigma->0) = -90.30605941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1205238E-01 (-0.3750240E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0551909 magnetization
Broyden mixing:
rms(total) = 0.36452E-01 rms(broyden)= 0.36437E-01
rms(prec ) = 0.72761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
2.2254 1.4877 0.8837 1.0251 1.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2889.16745139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28903052
PAW double counting = 5827.01426556 -5765.65533823
entropy T*S EENTRO = 0.02627936
eigenvalues EBANDS = -570.34613258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28516342 eV
energy without entropy = -90.31144277 energy(sigma->0) = -90.29392320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.2182871E-02 (-0.1247619E-02)
number of electron 49.9999950 magnetization
augmentation part 2.0528153 magnetization
Broyden mixing:
rms(total) = 0.29561E-01 rms(broyden)= 0.29497E-01
rms(prec ) = 0.58651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3934
2.3412 2.3412 1.0574 1.0574 0.7817 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2892.91515642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37499256
PAW double counting = 5800.25007651 -5738.86901392
entropy T*S EENTRO = 0.02456875
eigenvalues EBANDS = -566.70699710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28734629 eV
energy without entropy = -90.31191503 energy(sigma->0) = -90.29553587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.9753422E-03 (-0.4303123E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0527353 magnetization
Broyden mixing:
rms(total) = 0.11869E-01 rms(broyden)= 0.11824E-01
rms(prec ) = 0.29316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
2.6102 2.5898 1.1711 1.1711 0.9724 0.7699 0.7699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2896.47281318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47493001
PAW double counting = 5787.09740577 -5725.70248160
entropy T*S EENTRO = 0.02565222
eigenvalues EBANDS = -563.26519820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28832163 eV
energy without entropy = -90.31397384 energy(sigma->0) = -90.29687237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4228726E-02 (-0.3591037E-03)
number of electron 49.9999950 magnetization
augmentation part 2.0544864 magnetization
Broyden mixing:
rms(total) = 0.99322E-02 rms(broyden)= 0.99294E-02
rms(prec ) = 0.19792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.8925 2.5676 1.6031 1.1291 1.1291 0.9171 0.7483 0.7483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2898.20644381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48581605
PAW double counting = 5769.36365293 -5707.95032345
entropy T*S EENTRO = 0.02518866
eigenvalues EBANDS = -561.56462407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29255036 eV
energy without entropy = -90.31773902 energy(sigma->0) = -90.30094658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3695797E-02 (-0.7906793E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0537857 magnetization
Broyden mixing:
rms(total) = 0.51353E-02 rms(broyden)= 0.51219E-02
rms(prec ) = 0.11252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
4.7312 2.6267 2.2185 1.1293 1.1293 1.1055 0.9191 0.7500 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2899.71124818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51698998
PAW double counting = 5766.62040139 -5705.20750958
entropy T*S EENTRO = 0.02561456
eigenvalues EBANDS = -560.09467767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29624615 eV
energy without entropy = -90.32186071 energy(sigma->0) = -90.30478434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3189200E-02 (-0.6844645E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0529397 magnetization
Broyden mixing:
rms(total) = 0.31826E-02 rms(broyden)= 0.31807E-02
rms(prec ) = 0.59568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6836
4.9499 2.6220 2.3157 1.1733 1.1733 1.0844 1.0844 0.9428 0.7453 0.7453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.47914839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51880999
PAW double counting = 5762.36014532 -5700.94717435
entropy T*S EENTRO = 0.02542716
eigenvalues EBANDS = -559.33167842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29943535 eV
energy without entropy = -90.32486251 energy(sigma->0) = -90.30791107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2029021E-02 (-0.2419484E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0534580 magnetization
Broyden mixing:
rms(total) = 0.18707E-02 rms(broyden)= 0.18697E-02
rms(prec ) = 0.37755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
5.9352 2.8268 2.4020 1.9771 1.1291 1.1291 0.7499 0.7499 1.0535 1.0535
0.9130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.58629230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51404649
PAW double counting = 5763.66409895 -5702.25010819
entropy T*S EENTRO = 0.02551992
eigenvalues EBANDS = -559.22291258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30146437 eV
energy without entropy = -90.32698429 energy(sigma->0) = -90.30997101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1212365E-02 (-0.1942895E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0538259 magnetization
Broyden mixing:
rms(total) = 0.21031E-02 rms(broyden)= 0.21006E-02
rms(prec ) = 0.29148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7875
6.0040 2.8078 2.6315 2.1205 1.0997 1.0997 1.1377 1.1377 0.9807 0.9317
0.7497 0.7497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.53869936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50564921
PAW double counting = 5763.80455286 -5702.39045988
entropy T*S EENTRO = 0.02538338
eigenvalues EBANDS = -559.26328630
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30267674 eV
energy without entropy = -90.32806012 energy(sigma->0) = -90.31113786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4072825E-03 (-0.1246723E-04)
number of electron 49.9999950 magnetization
augmentation part 2.0533074 magnetization
Broyden mixing:
rms(total) = 0.13264E-02 rms(broyden)= 0.13252E-02
rms(prec ) = 0.17719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8623
6.8657 3.6288 2.4044 2.4044 1.1813 1.1813 1.2131 1.2131 0.7509 0.7509
1.0478 0.8861 0.6826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.60615994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50905901
PAW double counting = 5766.53073383 -5705.11784028
entropy T*S EENTRO = 0.02540130
eigenvalues EBANDS = -559.19846128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30308402 eV
energy without entropy = -90.32848532 energy(sigma->0) = -90.31155112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1339545E-03 (-0.3493516E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0532865 magnetization
Broyden mixing:
rms(total) = 0.14615E-02 rms(broyden)= 0.14613E-02
rms(prec ) = 0.18730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
6.9120 3.6686 2.4288 2.3870 1.3334 1.1397 1.1397 1.1162 1.1162 0.8905
0.7504 0.7504 0.6027 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.57597012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50711122
PAW double counting = 5766.22550326 -5704.81234751
entropy T*S EENTRO = 0.02540562
eigenvalues EBANDS = -559.22710379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30321797 eV
energy without entropy = -90.32862359 energy(sigma->0) = -90.31168651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.4088588E-04 (-0.5735000E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0532993 magnetization
Broyden mixing:
rms(total) = 0.96261E-03 rms(broyden)= 0.96253E-03
rms(prec ) = 0.12308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
7.4487 4.2154 2.5937 2.5937 1.8092 1.6381 1.0620 1.0620 1.1086 1.1086
0.7500 0.7500 0.9013 0.9013 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.57599181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50740418
PAW double counting = 5766.09129806 -5704.67814441
entropy T*S EENTRO = 0.02541316
eigenvalues EBANDS = -559.22742138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30325886 eV
energy without entropy = -90.32867202 energy(sigma->0) = -90.31172991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1091590E-03 (-0.4587720E-05)
number of electron 49.9999950 magnetization
augmentation part 2.0534593 magnetization
Broyden mixing:
rms(total) = 0.68288E-03 rms(broyden)= 0.68160E-03
rms(prec ) = 0.87616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8768
7.6264 4.3886 2.6337 2.6337 2.0615 1.5065 0.9678 0.9678 1.0749 1.0749
0.7502 0.7502 0.9860 0.9860 0.8892 0.7316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.54574000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50617462
PAW double counting = 5764.47949592 -5703.06610275
entropy T*S EENTRO = 0.02541236
eigenvalues EBANDS = -559.25679152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30336802 eV
energy without entropy = -90.32878038 energy(sigma->0) = -90.31183881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8707833E-05 (-0.4269163E-06)
number of electron 49.9999950 magnetization
augmentation part 2.0534593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 926.91903215
-Hartree energ DENC = -2900.55201100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50659819
PAW double counting = 5764.57457127 -5703.16127045
entropy T*S EENTRO = 0.02541437
eigenvalues EBANDS = -559.25086245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30337673 eV
energy without entropy = -90.32879109 energy(sigma->0) = -90.31184818
--------------------------------------------------------------------------------------------------------
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 -79.6511 2 -79.5923 3 -79.5749 4 -79.5484 5 -93.0597
6 -93.0647 7 -92.9202 8 -92.6041 9 -39.6022 10 -39.5799
11 -39.5832 12 -39.5842 13 -39.5044 14 -39.4026 15 -39.5732
16 -39.5674 17 -39.6177 18 -43.9830
E-fermi : -5.6829 XC(G=0): -2.6561 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1822 2.00000
2 -23.9313 2.00000
3 -23.5845 2.00000
4 -23.2740 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.675 -16.756 -0.033 -0.019 0.005 0.042 0.024 -0.007
-16.756 20.560 0.042 0.024 -0.007 -0.053 -0.030 0.009
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-0.019 0.024 0.020 -10.240 0.059 -0.027 12.648 -0.079
0.005 -0.007 -0.052 0.059 -10.333 0.070 -0.079 12.772
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-0.007 0.009 0.070 -0.079 12.772 -0.094 0.106 -15.707
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.115 0.064 -0.019 0.046 0.026 -0.008
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0.115 0.108 2.283 -0.044 0.106 0.289 -0.028 0.072
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-0.008 -0.003 0.072 -0.081 0.409 0.020 -0.023 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 185.23108 1046.43535 -304.74947 -38.11815 -151.33218 -606.07311
Hartree 934.09554 1444.06260 522.41339 -17.15281 -93.07990 -441.26503
E(xc) -204.41241 -203.47143 -204.57400 -0.10806 -0.18574 -0.34693
Local -1707.06497 -3034.26568 -811.48014 45.45655 235.76573 1036.51411
n-local 15.85774 15.75331 16.57889 -0.58483 -0.11693 0.58393
augment 7.87497 6.15783 8.05808 0.71374 0.44073 0.29689
Kinetic 758.10591 715.07778 763.63590 9.89476 8.18218 9.90612
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7790854 -2.7171779 -2.5843006 0.1011931 -0.3261090 -0.3840099
in kB -4.4525876 -4.3534009 -4.1405078 0.1621293 -0.5224844 -0.6152519
external PRESSURE = -4.3154988 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
-----------------------------------------------------------------------------------------------
-.476E+02 0.167E+03 0.641E+02 0.499E+02 -.180E+03 -.718E+02 -.219E+01 0.137E+02 0.770E+01 0.525E-03 -.188E-02 -.634E-03
-.523E+02 -.568E+02 0.846E+02 0.386E+02 0.555E+02 -.862E+02 0.138E+02 0.107E+01 0.163E+01 0.116E-02 -.482E-03 0.428E-03
0.680E+02 0.826E+02 -.164E+03 -.662E+02 -.895E+02 0.180E+03 -.178E+01 0.697E+01 -.156E+02 -.279E-03 -.479E-03 -.274E-03
0.582E+02 -.124E+03 0.627E+02 -.310E+02 0.107E+03 -.819E+02 -.273E+02 0.171E+02 0.191E+02 0.348E-03 -.119E-03 0.290E-03
0.895E+02 0.152E+03 0.359E+01 -.919E+02 -.155E+03 -.404E+01 0.236E+01 0.272E+01 0.449E+00 0.202E-02 -.109E-02 -.178E-02
-.159E+03 0.670E+02 0.396E+02 0.163E+03 -.678E+02 -.401E+02 -.378E+01 0.822E+00 0.483E+00 -.591E-03 -.413E-02 0.891E-03
0.797E+02 -.702E+02 -.154E+03 -.808E+02 0.727E+02 0.156E+03 0.107E+01 -.257E+01 -.196E+01 -.307E-03 0.101E-02 0.273E-03
-.524E+02 -.146E+03 0.465E+02 0.528E+02 0.149E+03 -.472E+02 -.426E+00 -.352E+01 0.733E+00 0.417E-03 0.296E-02 -.280E-03
0.327E+01 0.446E+02 -.247E+02 -.294E+01 -.472E+02 0.263E+02 -.332E+00 0.266E+01 -.169E+01 0.633E-04 -.156E-03 -.748E-04
0.407E+02 0.200E+02 0.305E+02 -.431E+02 -.202E+02 -.326E+02 0.232E+01 0.230E+00 0.213E+01 0.370E-04 -.129E-03 -.706E-04
-.285E+02 0.225E+02 0.408E+02 0.297E+02 -.237E+02 -.435E+02 -.116E+01 0.122E+01 0.268E+01 0.409E-04 -.314E-03 0.507E-04
-.434E+02 0.837E+01 -.275E+02 0.455E+02 -.842E+01 0.298E+02 -.213E+01 0.602E-01 -.227E+01 0.478E-04 -.216E-03 -.588E-05
0.450E+02 -.874E+01 -.248E+02 -.479E+02 0.891E+01 0.257E+02 0.299E+01 -.207E+00 -.865E+00 -.929E-04 -.159E-05 0.622E-04
-.167E+02 -.215E+02 -.449E+02 0.186E+02 0.225E+02 0.472E+02 -.195E+01 -.107E+01 -.226E+01 0.225E-04 0.107E-03 0.567E-04
0.179E+02 -.357E+02 0.885E+01 -.207E+02 0.372E+02 -.834E+01 0.277E+01 -.142E+01 -.513E+00 0.323E-04 0.326E-03 0.135E-04
-.162E+02 -.192E+02 0.393E+02 0.172E+02 0.198E+02 -.424E+02 -.914E+00 -.572E+00 0.293E+01 0.591E-04 0.285E-03 -.535E-04
-.320E+02 -.254E+02 -.186E+02 0.341E+02 0.265E+02 0.206E+02 -.213E+01 -.101E+01 -.200E+01 -.371E-04 0.212E-03 -.430E-04
0.601E+02 -.868E+02 0.251E+02 -.646E+02 0.936E+02 -.271E+02 0.441E+01 -.679E+01 0.206E+01 0.757E-04 0.528E-04 0.635E-04
-----------------------------------------------------------------------------------------------
0.144E+02 -.294E+02 -.127E+02 0.142E-13 -.114E-12 0.568E-13 -.144E+02 0.294E+02 0.127E+02 0.355E-02 -.405E-02 -.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65297 2.54462 4.88246 0.041939 0.061233 0.029212
5.46056 5.01959 4.18067 0.016195 -0.174415 -0.002035
2.92536 3.49528 6.76747 -0.024689 0.024265 0.055427
2.77435 5.86676 5.62503 -0.071656 0.086497 -0.068329
3.25638 2.29274 5.70575 -0.005214 0.014618 -0.002055
5.92595 3.47840 4.44256 0.058962 -0.045362 0.005380
2.51641 5.06323 7.04232 -0.000141 -0.133590 0.091449
5.66406 6.63748 3.99486 -0.024540 0.008697 -0.019784
3.40899 1.03946 6.49456 -0.000362 0.017270 -0.020127
2.16094 2.18005 4.70430 -0.031758 -0.008367 -0.006044
6.47494 2.90604 3.18177 -0.019164 0.003050 0.010692
6.94950 3.45210 5.53182 -0.046297 0.005301 -0.017730
1.08393 5.16791 7.45420 0.044279 -0.035868 -0.002357
3.42525 5.56783 8.10629 -0.022459 -0.011413 0.027194
4.37132 7.32611 4.22415 0.008069 0.097652 -0.004318
6.10816 6.90999 2.60298 0.099159 0.034682 -0.110467
6.69382 7.12654 4.95627 0.023976 0.045378 0.026394
2.24796 6.65106 5.41311 -0.046299 0.010369 0.007499
-----------------------------------------------------------------------------------
total drift: 0.003797 -0.001364 0.015488
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3033767271 eV
energy without entropy= -90.3287910931 energy(sigma->0) = -90.31184818
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.217
2 1.231 2.985 0.004 4.221
3 1.234 2.980 0.005 4.218
4 1.244 2.955 0.010 4.209
5 0.670 0.955 0.310 1.935
6 0.668 0.958 0.314 1.939
7 0.673 0.961 0.302 1.937
8 0.687 0.983 0.207 1.878
9 0.152 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 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.819
User time (sec): 158.967
System time (sec): 0.852
Elapsed time (sec): 160.058
Maximum memory used (kb): 886008.
Average memory used (kb): N/A
Minor page faults: 163280
Major page faults: 0
Voluntary context switches: 3009