iterations/neb0_image07_iter14_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:06:50
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 0.470 0.224 0.487- 5 1.64 6 1.64
2 0.559 0.459 0.388- 6 1.67 8 1.69
3 0.330 0.360 0.673- 5 1.65 7 1.66
4 0.354 0.608 0.552- 7 1.72 8 1.83
5 0.333 0.226 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.307 0.441- 11 1.49 12 1.49 1 1.64 2 1.67
7 0.288 0.520 0.684- 14 1.54 13 1.55 3 1.66 4 1.72
8 0.499 0.609 0.440- 17 1.49 16 1.61 2 1.69 4 1.83
9 0.334 0.110 0.669- 5 1.48
10 0.216 0.226 0.484- 5 1.49
11 0.665 0.234 0.327- 6 1.49
12 0.698 0.322 0.556- 6 1.49
13 0.133 0.518 0.694- 7 1.55
14 0.344 0.559 0.822- 7 1.54
15 0.336 0.820 0.421- 18 0.68
16 0.525 0.686 0.300- 8 1.61
17 0.597 0.676 0.531- 8 1.49
18 0.325 0.810 0.487- 15 0.68
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)
0.469646460 0.224230940 0.486748440
0.559322260 0.459056560 0.388475670
0.330346270 0.359784270 0.672963770
0.354315960 0.608081040 0.551815160
0.332760470 0.225938080 0.576790560
0.603732040 0.307267500 0.440594450
0.288337820 0.519698990 0.683557840
0.499114420 0.608546300 0.439625910
0.334300830 0.110426690 0.669393900
0.215801350 0.225962930 0.484059500
0.664729120 0.234074930 0.326526850
0.697908790 0.321549660 0.555518520
0.133300840 0.517768030 0.693543990
0.343880090 0.558744000 0.822111910
0.335907890 0.819663280 0.420983730
0.525465830 0.685821460 0.300375390
0.596530310 0.676003990 0.530536290
0.324685410 0.809899300 0.487436150
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)
0.46964646 0.22423094 0.48674844
0.55932226 0.45905656 0.38847567
0.33034627 0.35978427 0.67296377
0.35431596 0.60808104 0.55181516
0.33276047 0.22593808 0.57679056
0.60373204 0.30726750 0.44059445
0.28833782 0.51969899 0.68355784
0.49911442 0.60854630 0.43962591
0.33430083 0.11042669 0.66939390
0.21580135 0.22596293 0.48405950
0.66472912 0.23407493 0.32652685
0.69790879 0.32154966 0.55551852
0.13330084 0.51776803 0.69354399
0.34388009 0.55874400 0.82211191
0.33590789 0.81966328 0.42098373
0.52546583 0.68582146 0.30037539
0.59653031 0.67600399 0.53053629
0.32468541 0.80989930 0.48743615
position of ions in cartesian coordinates (Angst):
4.69646460 2.24230940 4.86748440
5.59322260 4.59056560 3.88475670
3.30346270 3.59784270 6.72963770
3.54315960 6.08081040 5.51815160
3.32760470 2.25938080 5.76790560
6.03732040 3.07267500 4.40594450
2.88337820 5.19698990 6.83557840
4.99114420 6.08546300 4.39625910
3.34300830 1.10426690 6.69393900
2.15801350 2.25962930 4.84059500
6.64729120 2.34074930 3.26526850
6.97908790 3.21549660 5.55518520
1.33300840 5.17768030 6.93543990
3.43880090 5.58744000 8.22111910
3.35907890 8.19663280 4.20983730
5.25465830 6.85821460 3.00375390
5.96530310 6.76003990 5.30536290
3.24685410 8.09899300 4.87436150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654342E+03 (-0.1422270E+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 = 993.36225643
-Hartree energ DENC = -2798.73448518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44239532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00075723
eigenvalues EBANDS = -261.36157299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.43416880 eV
energy without entropy = 365.43341157 energy(sigma->0) = 365.43391639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3630414E+03 (-0.3509007E+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 = 993.36225643
-Hartree energ DENC = -2798.73448518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44239532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160901
eigenvalues EBANDS = -624.40386550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.39272807 eV
energy without entropy = 2.39111906 energy(sigma->0) = 2.39219173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9788502E+02 (-0.9750839E+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 = 993.36225643
-Hartree energ DENC = -2798.73448518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44239532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01288899
eigenvalues EBANDS = -722.30016927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.49229572 eV
energy without entropy = -95.50518471 energy(sigma->0) = -95.49659205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.4060706E+01 (-0.4046236E+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 = 993.36225643
-Hartree energ DENC = -2798.73448518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44239532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01277317
eigenvalues EBANDS = -726.36075955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.55300182 eV
energy without entropy = -99.56577499 energy(sigma->0) = -99.55725954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8128944E-01 (-0.8125504E-01)
number of electron 50.0000093 magnetization
augmentation part 2.6783436 magnetization
Broyden mixing:
rms(total) = 0.21767E+01 rms(broyden)= 0.21757E+01
rms(prec ) = 0.26977E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2798.73448518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.44239532
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01270226
eigenvalues EBANDS = -726.44197807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.63429126 eV
energy without entropy = -99.64699351 energy(sigma->0) = -99.63852534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8567588E+01 (-0.3122457E+01)
number of electron 50.0000074 magnetization
augmentation part 2.0812530 magnetization
Broyden mixing:
rms(total) = 0.11365E+01 rms(broyden)= 0.11361E+01
rms(prec ) = 0.12715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2898.49034122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.14008565
PAW double counting = 2986.22642108 -2924.49231220
entropy T*S EENTRO = 0.01171652
eigenvalues EBANDS = -623.45968081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06670335 eV
energy without entropy = -91.07841988 energy(sigma->0) = -91.07060886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8267873E+00 (-0.1659863E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0051943 magnetization
Broyden mixing:
rms(total) = 0.48305E+00 rms(broyden)= 0.48299E+00
rms(prec ) = 0.59093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2467
1.0895 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2919.89147799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.97844828
PAW double counting = 4390.99070268 -4329.27707501
entropy T*S EENTRO = 0.01235261
eigenvalues EBANDS = -603.05027419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23991600 eV
energy without entropy = -90.25226861 energy(sigma->0) = -90.24403354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3776959E+00 (-0.7222112E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0297613 magnetization
Broyden mixing:
rms(total) = 0.16820E+00 rms(broyden)= 0.16817E+00
rms(prec ) = 0.22928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.1012 1.0910 1.0910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2935.06045128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25144870
PAW double counting = 5039.03223437 -4977.29820072
entropy T*S EENTRO = 0.01250103
eigenvalues EBANDS = -588.79715981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.86222009 eV
energy without entropy = -89.87472112 energy(sigma->0) = -89.86638710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8343003E-01 (-0.1418990E-01)
number of electron 50.0000075 magnetization
augmentation part 2.0226938 magnetization
Broyden mixing:
rms(total) = 0.51833E-01 rms(broyden)= 0.51805E-01
rms(prec ) = 0.92060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
2.3045 1.0217 1.0217 1.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2950.86608314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23465588
PAW double counting = 5260.92351661 -5199.25137811
entropy T*S EENTRO = 0.01229453
eigenvalues EBANDS = -573.82920346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77879006 eV
energy without entropy = -89.79108459 energy(sigma->0) = -89.78288824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1016673E-01 (-0.2324101E-02)
number of electron 50.0000075 magnetization
augmentation part 2.0188253 magnetization
Broyden mixing:
rms(total) = 0.28736E-01 rms(broyden)= 0.28729E-01
rms(prec ) = 0.58398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5531
2.3047 2.3047 0.9637 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2957.45530988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51193535
PAW double counting = 5273.26805514 -5211.59930750
entropy T*S EENTRO = 0.01255550
eigenvalues EBANDS = -567.50395956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.76862333 eV
energy without entropy = -89.78117884 energy(sigma->0) = -89.77280850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2270799E-02 (-0.1364861E-02)
number of electron 50.0000075 magnetization
augmentation part 2.0238842 magnetization
Broyden mixing:
rms(total) = 0.17443E-01 rms(broyden)= 0.17433E-01
rms(prec ) = 0.35994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.5105 2.1553 1.0159 1.0159 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2961.28806933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56712614
PAW double counting = 5218.36759784 -5156.67398166
entropy T*S EENTRO = 0.01295574
eigenvalues EBANDS = -563.75393049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77089413 eV
energy without entropy = -89.78384988 energy(sigma->0) = -89.77521271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1539835E-02 (-0.3314569E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0198842 magnetization
Broyden mixing:
rms(total) = 0.10589E-01 rms(broyden)= 0.10585E-01
rms(prec ) = 0.25566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.5937 2.5937 0.9563 1.2423 1.2423 1.0574 1.0574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2963.33177215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.64298590
PAW double counting = 5230.84669509 -5169.15503746
entropy T*S EENTRO = 0.01272572
eigenvalues EBANDS = -561.78543869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77243397 eV
energy without entropy = -89.78515969 energy(sigma->0) = -89.77667587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.4702437E-02 (-0.3988261E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0230364 magnetization
Broyden mixing:
rms(total) = 0.10906E-01 rms(broyden)= 0.10901E-01
rms(prec ) = 0.17639E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6396
3.5166 2.4420 2.1133 0.9302 1.0779 1.0779 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2965.11959393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63880379
PAW double counting = 5208.82108248 -5147.10966376
entropy T*S EENTRO = 0.01264266
eigenvalues EBANDS = -560.01781525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77713640 eV
energy without entropy = -89.78977907 energy(sigma->0) = -89.78135062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2266386E-02 (-0.1523466E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0198994 magnetization
Broyden mixing:
rms(total) = 0.54942E-02 rms(broyden)= 0.54909E-02
rms(prec ) = 0.95571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6834
4.1523 2.6905 2.0033 1.1210 1.1210 0.9456 1.0489 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2966.72453209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.68843894
PAW double counting = 5221.41308449 -5159.70680867
entropy T*S EENTRO = 0.01274270
eigenvalues EBANDS = -558.45973579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.77940279 eV
energy without entropy = -89.79214549 energy(sigma->0) = -89.78365036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.2828072E-02 (-0.1683745E-03)
number of electron 50.0000075 magnetization
augmentation part 2.0208637 magnetization
Broyden mixing:
rms(total) = 0.65338E-02 rms(broyden)= 0.65295E-02
rms(prec ) = 0.89454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7522
5.0845 2.6935 2.2061 1.4531 1.0364 1.0364 0.9018 1.0352 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2966.95082096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67080082
PAW double counting = 5215.77304256 -5154.06500122
entropy T*S EENTRO = 0.01291067
eigenvalues EBANDS = -558.22057035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78223086 eV
energy without entropy = -89.79514153 energy(sigma->0) = -89.78653442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 941
total energy-change (2. order) :-0.1263614E-02 (-0.4208464E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0207600 magnetization
Broyden mixing:
rms(total) = 0.31179E-02 rms(broyden)= 0.31167E-02
rms(prec ) = 0.44307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7435
5.7380 2.6260 2.3494 1.6881 0.9946 0.9946 1.0438 1.0438 0.9021 0.8991
0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.12050993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67408805
PAW double counting = 5217.93154434 -5156.22360081
entropy T*S EENTRO = 0.01282908
eigenvalues EBANDS = -558.05525283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78349448 eV
energy without entropy = -89.79632356 energy(sigma->0) = -89.78777084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5533446E-03 (-0.1799409E-04)
number of electron 50.0000075 magnetization
augmentation part 2.0208284 magnetization
Broyden mixing:
rms(total) = 0.11929E-02 rms(broyden)= 0.11907E-02
rms(prec ) = 0.22858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8145
6.4980 2.7467 2.4040 2.0295 0.9975 0.9975 1.0361 0.8863 1.0735 1.0735
1.0159 1.0159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.14082406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.67279144
PAW double counting = 5218.54955222 -5156.84173902
entropy T*S EENTRO = 0.01280492
eigenvalues EBANDS = -558.03404094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78404782 eV
energy without entropy = -89.79685274 energy(sigma->0) = -89.78831613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.7776314E-03 (-0.8140106E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0209605 magnetization
Broyden mixing:
rms(total) = 0.85985E-03 rms(broyden)= 0.85920E-03
rms(prec ) = 0.13874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9020
7.1090 3.3678 2.6809 2.1271 1.6253 0.9953 0.9953 1.0447 1.0447 0.8734
0.9398 0.9612 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.09264568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66789456
PAW double counting = 5217.90684776 -5156.19880588
entropy T*S EENTRO = 0.01279835
eigenvalues EBANDS = -558.07832218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78482545 eV
energy without entropy = -89.79762380 energy(sigma->0) = -89.78909157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3035249E-03 (-0.2326939E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0208971 magnetization
Broyden mixing:
rms(total) = 0.52665E-03 rms(broyden)= 0.52654E-03
rms(prec ) = 0.73840E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.4361 3.8620 2.4576 2.3684 1.7485 0.9891 0.9891 1.1639 0.9012 0.9562
1.0267 1.0267 1.0697 1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.09690056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66806190
PAW double counting = 5218.80850649 -5157.10080320
entropy T*S EENTRO = 0.01281084
eigenvalues EBANDS = -558.07421207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78512898 eV
energy without entropy = -89.79793982 energy(sigma->0) = -89.78939926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.9155593E-04 (-0.1112106E-05)
number of electron 50.0000075 magnetization
augmentation part 2.0208476 magnetization
Broyden mixing:
rms(total) = 0.24863E-03 rms(broyden)= 0.24826E-03
rms(prec ) = 0.36466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9909
7.6560 4.4758 2.5858 2.4886 2.0014 1.6147 0.9811 0.9811 1.0549 1.0549
1.0400 1.0400 0.8869 1.0010 1.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.08716618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66762243
PAW double counting = 5218.79661792 -5157.08893977
entropy T*S EENTRO = 0.01281219
eigenvalues EBANDS = -558.08357475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78522053 eV
energy without entropy = -89.79803272 energy(sigma->0) = -89.78949126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.4077514E-04 (-0.5782627E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0208340 magnetization
Broyden mixing:
rms(total) = 0.27041E-03 rms(broyden)= 0.27034E-03
rms(prec ) = 0.34865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.7526 4.5774 2.5427 2.5427 1.9754 1.5809 0.9816 0.9816 1.1343 1.1343
1.0227 1.0227 1.0177 1.0177 0.8750 0.8750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.08502050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66771168
PAW double counting = 5218.60251480 -5156.89478758
entropy T*S EENTRO = 0.01280845
eigenvalues EBANDS = -558.08589578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78526131 eV
energy without entropy = -89.79806976 energy(sigma->0) = -89.78953079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6061071E-05 (-0.1150090E-06)
number of electron 50.0000075 magnetization
augmentation part 2.0208340 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 993.36225643
-Hartree energ DENC = -2967.08258429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66758360
PAW double counting = 5218.50950861 -5156.80175540
entropy T*S EENTRO = 0.01280971
eigenvalues EBANDS = -558.08823723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.78526737 eV
energy without entropy = -89.79807708 energy(sigma->0) = -89.78953727
--------------------------------------------------------------------------------------------------------
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 -79.6718 2 -79.7475 3 -79.5570 4 -79.4409 5 -93.0764
6 -93.2069 7 -93.3785 8 -93.8553 9 -39.6435 10 -39.6646
11 -39.7868 12 -39.7100 13 -39.5717 14 -39.4997 15 -40.9192
16 -39.7504 17 -39.5787 18 -40.9960
E-fermi : -5.5806 XC(G=0): -2.6217 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1086 2.00000
2 -23.6200 2.00000
3 -23.3901 2.00000
4 -22.7640 2.00000
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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
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-16.759 20.564 0.051 0.027 -0.002 -0.064 -0.035 0.002
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.051 -0.087 0.415 0.014 -0.024 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 10.88034 1177.48665 -195.00680 -94.14585 -50.26701 -710.26559
Hartree 736.35465 1639.03060 591.69869 -60.85815 -41.88088 -466.02110
E(xc) -203.14769 -202.52630 -203.17274 -0.15636 -0.14374 -0.68046
Local -1327.14185 -3377.42080 -978.11383 151.01891 90.98323 1154.72637
n-local 12.67015 12.27729 14.27077 0.72536 1.43955 -0.25713
augment 7.57015 7.02168 7.41043 0.15726 -0.16019 0.93051
Kinetic 745.80977 731.84927 745.57132 2.55885 0.46912 26.92738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.4714305 -4.7485494 -9.8091188 -0.6999775 0.4400786 5.3599813
in kB -15.1749113 -7.6080182 -15.7159478 -1.1214881 0.7050840 8.5876405
external PRESSURE = -12.8329591 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
-----------------------------------------------------------------------------------------------
-.317E+02 0.184E+03 0.630E+02 0.324E+02 -.200E+03 -.718E+02 -.436E+00 0.162E+02 0.874E+01 -.105E-03 0.371E-04 0.212E-03
-.103E+03 -.459E+02 0.162E+03 0.106E+03 0.484E+02 -.182E+03 -.408E+01 -.190E+01 0.210E+02 0.450E-03 0.888E-04 -.619E-03
0.550E+02 0.544E+02 -.176E+03 -.476E+02 -.590E+02 0.194E+03 -.749E+01 0.474E+01 -.176E+02 -.137E-03 -.193E-03 0.232E-03
0.796E+02 -.146E+03 0.678E+01 -.874E+02 0.162E+03 -.125E+02 0.892E+01 -.176E+02 0.508E+01 -.373E-04 0.335E-03 0.304E-03
0.118E+03 0.138E+03 -.146E+02 -.120E+03 -.140E+03 0.151E+02 0.221E+01 0.212E+01 -.295E+00 -.744E-03 -.195E-03 0.474E-03
-.169E+03 0.714E+02 0.338E+02 0.171E+03 -.726E+02 -.332E+02 -.325E+01 0.155E+01 -.620E+00 0.524E-03 0.888E-03 -.334E-03
0.103E+03 -.878E+02 -.124E+03 -.105E+03 0.854E+02 0.128E+03 0.187E+01 0.225E+01 -.449E+01 0.211E-04 0.360E-03 -.976E-04
-.359E+02 -.131E+03 0.589E+02 0.464E+02 0.134E+03 -.585E+02 -.103E+02 -.346E+01 0.207E+00 0.480E-05 -.288E-03 0.866E-04
0.925E+01 0.411E+02 -.307E+02 -.924E+01 -.438E+02 0.327E+02 -.472E-01 0.250E+01 -.205E+01 -.858E-04 -.905E-04 0.332E-04
0.454E+02 0.152E+02 0.263E+02 -.478E+02 -.152E+02 -.282E+02 0.245E+01 0.383E-02 0.196E+01 -.817E-04 -.375E-04 0.512E-04
-.310E+02 0.264E+02 0.367E+02 0.323E+02 -.279E+02 -.391E+02 -.131E+01 0.160E+01 0.247E+01 0.838E-04 -.128E-05 -.779E-04
-.445E+02 0.517E+01 -.293E+02 0.464E+02 -.489E+01 0.317E+02 -.198E+01 -.302E+00 -.242E+01 0.800E-04 0.651E-04 0.353E-04
0.481E+02 -.820E+01 -.142E+02 -.500E+02 0.851E+01 0.141E+02 0.280E+01 0.133E+00 -.265E+00 -.487E-04 0.234E-04 0.469E-04
-.510E+01 -.183E+02 -.474E+02 0.595E+01 0.191E+02 0.491E+02 -.101E+01 -.628E+00 -.263E+01 -.569E-05 0.738E-04 0.108E-04
0.796E+01 -.219E+02 0.340E+02 -.659E+01 0.236E+02 -.431E+02 -.929E+00 -.889E+00 0.598E+01 0.233E-04 0.188E-04 0.904E-04
-.108E+02 -.282E+02 0.386E+02 0.101E+02 0.288E+02 -.395E+02 -.646E+00 -.115E+01 0.216E+01 0.319E-04 0.173E-04 -.118E-04
-.382E+02 -.313E+02 -.195E+02 0.403E+02 0.326E+02 0.215E+02 -.203E+01 -.145E+01 -.189E+01 -.386E-04 0.148E-04 0.261E-04
0.166E+02 -.227E+02 -.135E+02 -.182E+02 0.216E+02 0.223E+02 0.109E+01 0.947E+00 -.608E+01 0.324E-04 0.607E-05 0.566E-04
-----------------------------------------------------------------------------------------------
0.141E+02 -.465E+01 -.927E+01 0.711E-14 0.639E-13 0.320E-13 -.142E+02 0.466E+01 0.928E+01 -.324E-04 0.112E-02 0.519E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69646 2.24231 4.86748 0.212224 -0.098779 -0.103870
5.59322 4.59057 3.88476 -0.704099 0.586077 0.702716
3.30346 3.59784 6.72964 -0.042679 0.141642 -0.227077
3.54316 6.08081 5.51815 1.091375 -1.327297 -0.667002
3.32760 2.25938 5.76791 -0.014133 0.225866 0.220745
6.03732 3.07268 4.40594 -0.331940 0.283433 0.013539
2.88338 5.19699 6.83558 0.327051 -0.053016 -0.270547
4.99114 6.08546 4.39626 0.168357 -0.117226 0.636480
3.34301 1.10427 6.69394 -0.031056 -0.148372 -0.051230
2.15801 2.25963 4.84060 0.027483 -0.027624 0.045501
6.64729 2.34075 3.26527 -0.011859 0.092477 0.012945
6.97909 3.21550 5.55519 -0.022070 -0.025397 -0.033449
1.33301 5.17768 6.93544 0.927031 0.439722 -0.439111
3.43880 5.58744 8.22112 -0.164801 0.187126 -0.931523
3.35908 8.19663 4.20984 0.432537 0.825172 -3.080828
5.25466 6.85821 3.00375 -1.305592 -0.591936 1.307776
5.96530 6.76004 5.30536 -0.025647 -0.175967 0.055445
3.24685 8.09899 4.87436 -0.532183 -0.215901 2.809490
-----------------------------------------------------------------------------------
total drift: -0.017934 0.014004 0.002506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.7852673694 eV
energy without entropy= -89.7980770816 energy(sigma->0) = -89.78953727
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.218
2 1.241 2.936 0.005 4.182
3 1.238 2.965 0.005 4.208
4 1.242 2.874 0.004 4.120
5 0.673 0.957 0.306 1.936
6 0.672 0.947 0.295 1.914
7 0.663 0.887 0.261 1.812
8 0.662 0.833 0.217 1.712
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.144 0.001 0.000 0.144
14 0.145 0.001 0.000 0.146
15 0.175 0.002 0.000 0.177
16 0.136 0.000 0.000 0.136
17 0.151 0.001 0.000 0.152
18 0.171 0.002 0.000 0.173
--------------------------------------------------
tot 9.16 15.39 1.10 25.64
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.230
User time (sec): 159.374
System time (sec): 0.856
Elapsed time (sec): 160.431
Maximum memory used (kb): 888568.
Average memory used (kb): N/A
Minor page faults: 162841
Major page faults: 0
Voluntary context switches: 3683