./iterations/neb0_image04_iter156_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 03:45:51
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 0.464 0.247 0.486- 6 1.64 5 1.65
2 0.535 0.496 0.412- 6 1.63 8 1.66
3 0.303 0.354 0.677- 5 1.63 7 1.64
4 0.302 0.592 0.571- 18 0.96 7 1.65
5 0.325 0.231 0.573- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.589 0.345 0.443- 11 1.48 12 1.49 2 1.63 1 1.64
7 0.258 0.509 0.707- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.553 0.660 0.400- 16 1.51 15 1.51 17 1.51 2 1.66
9 0.337 0.105 0.652- 5 1.49
10 0.216 0.220 0.473- 5 1.49
11 0.648 0.289 0.319- 6 1.48
12 0.692 0.346 0.550- 6 1.49
13 0.112 0.520 0.733- 7 1.49
14 0.343 0.554 0.820- 7 1.48
15 0.422 0.734 0.415- 8 1.51
16 0.606 0.691 0.262- 8 1.51
17 0.649 0.711 0.505- 8 1.51
18 0.255 0.666 0.532- 4 0.96
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)
0.464240200 0.247123600 0.486077330
0.535365760 0.495857790 0.412361710
0.302930720 0.354236500 0.677073740
0.301974570 0.592014620 0.571258640
0.325231910 0.231049390 0.573145260
0.588887230 0.345045880 0.442961250
0.258458360 0.509128820 0.707042030
0.553422840 0.660005040 0.399636690
0.337077840 0.105481130 0.652390940
0.215846400 0.220122830 0.472976940
0.648100390 0.289272630 0.319109600
0.691695310 0.346216610 0.550471870
0.111707290 0.520313700 0.732523070
0.342576190 0.554206580 0.819823370
0.422383860 0.733771060 0.415361220
0.606417390 0.691367270 0.261921410
0.648927380 0.711269590 0.505146760
0.254842410 0.666034810 0.531776220
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)
0.46424020 0.24712360 0.48607733
0.53536576 0.49585779 0.41236171
0.30293072 0.35423650 0.67707374
0.30197457 0.59201462 0.57125864
0.32523191 0.23104939 0.57314526
0.58888723 0.34504588 0.44296125
0.25845836 0.50912882 0.70704203
0.55342284 0.66000504 0.39963669
0.33707784 0.10548113 0.65239094
0.21584640 0.22012283 0.47297694
0.64810039 0.28927263 0.31910960
0.69169531 0.34621661 0.55047187
0.11170729 0.52031370 0.73252307
0.34257619 0.55420658 0.81982337
0.42238386 0.73377106 0.41536122
0.60641739 0.69136727 0.26192141
0.64892738 0.71126959 0.50514676
0.25484241 0.66603481 0.53177622
position of ions in cartesian coordinates (Angst):
4.64240200 2.47123600 4.86077330
5.35365760 4.95857790 4.12361710
3.02930720 3.54236500 6.77073740
3.01974570 5.92014620 5.71258640
3.25231910 2.31049390 5.73145260
5.88887230 3.45045880 4.42961250
2.58458360 5.09128820 7.07042030
5.53422840 6.60005040 3.99636690
3.37077840 1.05481130 6.52390940
2.15846400 2.20122830 4.72976940
6.48100390 2.89272630 3.19109600
6.91695310 3.46216610 5.50471870
1.11707290 5.20313700 7.32523070
3.42576190 5.54206580 8.19823370
4.22383860 7.33771060 4.15361220
6.06417390 6.91367270 2.61921410
6.48927380 7.11269590 5.05146760
2.54842410 6.66034810 5.31776220
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3639290E+03 (-0.1435343E+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 = 969.15131323
-Hartree energ DENC = -2762.71584258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95167007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00460436
eigenvalues EBANDS = -275.17835484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.92899951 eV
energy without entropy = 363.93360386 energy(sigma->0) = 363.93053429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3629742E+03 (-0.3501395E+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 = 969.15131323
-Hartree energ DENC = -2762.71584258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95167007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00904070
eigenvalues EBANDS = -638.16622278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.95477662 eV
energy without entropy = 0.94573592 energy(sigma->0) = 0.95176306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.9676482E+02 (-0.9643963E+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 = 969.15131323
-Hartree energ DENC = -2762.71584258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95167007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02275696
eigenvalues EBANDS = -734.94475758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.81004191 eV
energy without entropy = -95.83279888 energy(sigma->0) = -95.81762757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4322002E+01 (-0.4311912E+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 = 969.15131323
-Hartree energ DENC = -2762.71584258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95167007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03110182
eigenvalues EBANDS = -739.27510471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13204419 eV
energy without entropy = -100.16314600 energy(sigma->0) = -100.14241146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8154423E-01 (-0.8151502E-01)
number of electron 49.9999921 magnetization
augmentation part 2.6865973 magnetization
Broyden mixing:
rms(total) = 0.22290E+01 rms(broyden)= 0.22280E+01
rms(prec ) = 0.27419E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2762.71584258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.95167007
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03041827
eigenvalues EBANDS = -739.35596539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21358841 eV
energy without entropy = -100.24400669 energy(sigma->0) = -100.22372784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8670747E+01 (-0.3084763E+01)
number of electron 49.9999933 magnetization
augmentation part 2.1250211 magnetization
Broyden mixing:
rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01
rms(prec ) = 0.13003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
1.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2866.80029837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66954148
PAW double counting = 3109.58994712 -3048.02169378
entropy T*S EENTRO = 0.02881597
eigenvalues EBANDS = -631.79561804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.54284118 eV
energy without entropy = -91.57165716 energy(sigma->0) = -91.55244651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8470677E+00 (-0.1793290E+00)
number of electron 49.9999934 magnetization
augmentation part 2.0374801 magnetization
Broyden mixing:
rms(total) = 0.48236E+00 rms(broyden)= 0.48230E+00
rms(prec ) = 0.59160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
1.1340 1.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2894.03551019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77502353
PAW double counting = 4734.18292403 -4672.73900568
entropy T*S EENTRO = 0.02711400
eigenvalues EBANDS = -605.69278360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.69577349 eV
energy without entropy = -90.72288749 energy(sigma->0) = -90.70481149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4006144E+00 (-0.5438607E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0588468 magnetization
Broyden mixing:
rms(total) = 0.16559E+00 rms(broyden)= 0.16557E+00
rms(prec ) = 0.23162E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.1797 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2910.02679424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.03601608
PAW double counting = 5461.48965293 -5400.05474635
entropy T*S EENTRO = 0.02790315
eigenvalues EBANDS = -590.55365505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29515906 eV
energy without entropy = -90.32306221 energy(sigma->0) = -90.30446011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9715540E-01 (-0.1357297E-01)
number of electron 49.9999933 magnetization
augmentation part 2.0622712 magnetization
Broyden mixing:
rms(total) = 0.43334E-01 rms(broyden)= 0.43312E-01
rms(prec ) = 0.91581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.3617 1.1130 1.1130 1.3590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2926.50942467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04945634
PAW double counting = 5755.76095597 -5694.37967675
entropy T*S EENTRO = 0.02767393
eigenvalues EBANDS = -574.93345291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19800367 eV
energy without entropy = -90.22567760 energy(sigma->0) = -90.20722831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8977022E-02 (-0.4391837E-02)
number of electron 49.9999934 magnetization
augmentation part 2.0517603 magnetization
Broyden mixing:
rms(total) = 0.32751E-01 rms(broyden)= 0.32738E-01
rms(prec ) = 0.59685E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5606
2.3060 2.3060 0.9220 1.1345 1.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2935.24928664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40803742
PAW double counting = 5790.79377803 -5729.42500376
entropy T*S EENTRO = 0.02772653
eigenvalues EBANDS = -566.53074266
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18902664 eV
energy without entropy = -90.21675318 energy(sigma->0) = -90.19826882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4580667E-02 (-0.8039301E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0561650 magnetization
Broyden mixing:
rms(total) = 0.11951E-01 rms(broyden)= 0.11945E-01
rms(prec ) = 0.32586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
2.4823 2.4823 1.1660 1.1660 0.9428 1.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2937.29730336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37107022
PAW double counting = 5726.90638455 -5665.49630516
entropy T*S EENTRO = 0.02746402
eigenvalues EBANDS = -564.49138200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19360731 eV
energy without entropy = -90.22107133 energy(sigma->0) = -90.20276198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2808305E-02 (-0.4155898E-03)
number of electron 49.9999933 magnetization
augmentation part 2.0575509 magnetization
Broyden mixing:
rms(total) = 0.13477E-01 rms(broyden)= 0.13475E-01
rms(prec ) = 0.24844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5260
2.8109 2.5512 0.9268 1.1511 1.1511 1.0453 1.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2939.86480994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44251779
PAW double counting = 5726.76087766 -5665.34200274
entropy T*S EENTRO = 0.02751711
eigenvalues EBANDS = -562.00697993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19641562 eV
energy without entropy = -90.22393273 energy(sigma->0) = -90.20558799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3540940E-02 (-0.2567153E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0544661 magnetization
Broyden mixing:
rms(total) = 0.73377E-02 rms(broyden)= 0.73313E-02
rms(prec ) = 0.14979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6677
3.5670 2.3448 2.3448 1.1257 1.1257 0.9450 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2941.49210542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47354486
PAW double counting = 5726.18049944 -5664.76105900
entropy T*S EENTRO = 0.02770433
eigenvalues EBANDS = -560.41500518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19995656 eV
energy without entropy = -90.22766089 energy(sigma->0) = -90.20919133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.3502691E-02 (-0.1010953E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0541155 magnetization
Broyden mixing:
rms(total) = 0.61338E-02 rms(broyden)= 0.61330E-02
rms(prec ) = 0.97340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
4.6921 2.5706 2.3191 1.1751 1.1751 1.0766 0.9256 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.79217122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50024212
PAW double counting = 5731.16102669 -5669.73800013
entropy T*S EENTRO = 0.02766581
eigenvalues EBANDS = -559.14868694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20345925 eV
energy without entropy = -90.23112506 energy(sigma->0) = -90.21268118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2352840E-02 (-0.5092651E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0548865 magnetization
Broyden mixing:
rms(total) = 0.22763E-02 rms(broyden)= 0.22735E-02
rms(prec ) = 0.46170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8355
5.5821 2.6614 2.2277 1.7310 1.1446 1.1446 0.9336 0.9336 0.9983 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.96343773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48910700
PAW double counting = 5724.23155699 -5662.80834014
entropy T*S EENTRO = 0.02761833
eigenvalues EBANDS = -558.96878096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20581209 eV
energy without entropy = -90.23343041 energy(sigma->0) = -90.21501820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1753631E-02 (-0.2113774E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0552209 magnetization
Broyden mixing:
rms(total) = 0.20794E-02 rms(broyden)= 0.20787E-02
rms(prec ) = 0.32350E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8857
6.0726 2.9684 2.2823 2.0542 1.0054 1.0054 1.1967 1.1967 0.9943 0.9943
0.9719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.97070070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48069510
PAW double counting = 5723.52205991 -5662.09887167
entropy T*S EENTRO = 0.02760692
eigenvalues EBANDS = -558.95481970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20756572 eV
energy without entropy = -90.23517263 energy(sigma->0) = -90.21676802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8283895E-03 (-0.8843325E-05)
number of electron 49.9999933 magnetization
augmentation part 2.0555743 magnetization
Broyden mixing:
rms(total) = 0.16414E-02 rms(broyden)= 0.16410E-02
rms(prec ) = 0.22706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9157
6.5633 3.2672 2.5351 2.1289 1.0252 1.0252 1.3223 1.1142 1.1142 0.9236
0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.96354184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47680701
PAW double counting = 5724.71748384 -5663.29376848
entropy T*S EENTRO = 0.02760596
eigenvalues EBANDS = -558.95944502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20839411 eV
energy without entropy = -90.23600006 energy(sigma->0) = -90.21759609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3158783E-03 (-0.5511004E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0551807 magnetization
Broyden mixing:
rms(total) = 0.66662E-03 rms(broyden)= 0.66550E-03
rms(prec ) = 0.97351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
6.8879 3.7601 2.5357 2.2735 1.4727 0.9223 0.9655 1.1162 1.1162 1.0570
1.0570 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2943.00710887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47954294
PAW double counting = 5727.30871515 -5665.88598315
entropy T*S EENTRO = 0.02762509
eigenvalues EBANDS = -558.91796557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20870999 eV
energy without entropy = -90.23633507 energy(sigma->0) = -90.21791835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1268455E-03 (-0.1214875E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0550855 magnetization
Broyden mixing:
rms(total) = 0.30186E-03 rms(broyden)= 0.30160E-03
rms(prec ) = 0.48839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
7.4309 4.0410 2.5594 2.3239 1.7118 1.1770 1.1770 0.9285 1.0105 1.0105
1.1182 1.1182 1.0145 1.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2943.00073489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47902395
PAW double counting = 5727.27082671 -5665.84811316
entropy T*S EENTRO = 0.02762293
eigenvalues EBANDS = -558.92392680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20883683 eV
energy without entropy = -90.23645976 energy(sigma->0) = -90.21804447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7011264E-04 (-0.8004860E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0550512 magnetization
Broyden mixing:
rms(total) = 0.23458E-03 rms(broyden)= 0.23449E-03
rms(prec ) = 0.33224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0221
7.6959 4.5444 2.6160 2.6160 2.0065 1.1953 1.1953 1.0065 1.0065 1.3549
1.1359 1.1359 0.9140 0.9542 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.99424759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47904070
PAW double counting = 5727.09504407 -5665.67228459
entropy T*S EENTRO = 0.02762187
eigenvalues EBANDS = -558.93054583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20890694 eV
energy without entropy = -90.23652881 energy(sigma->0) = -90.21811423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.3916726E-04 (-0.4982020E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0550553 magnetization
Broyden mixing:
rms(total) = 0.16630E-03 rms(broyden)= 0.16626E-03
rms(prec ) = 0.21498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
7.7392 4.8420 2.7965 2.5269 2.1780 1.7540 1.1826 1.1826 1.0131 1.0131
1.1628 1.1628 0.9308 1.0461 0.9908 0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.98768749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47882142
PAW double counting = 5726.62036852 -5665.19748266
entropy T*S EENTRO = 0.02762330
eigenvalues EBANDS = -558.93705364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20894611 eV
energy without entropy = -90.23656941 energy(sigma->0) = -90.21815388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8953940E-05 (-0.1594783E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0550553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 969.15131323
-Hartree energ DENC = -2942.98561488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47866052
PAW double counting = 5726.32307658 -5664.90012136
entropy T*S EENTRO = 0.02762313
eigenvalues EBANDS = -558.93904349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20895506 eV
energy without entropy = -90.23657820 energy(sigma->0) = -90.21816278
--------------------------------------------------------------------------------------------------------
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 -79.6169 2 -79.6158 3 -79.6237 4 -79.4538 5 -93.0485
6 -93.0515 7 -92.9072 8 -92.7446 9 -39.5854 10 -39.6037
11 -39.6079 12 -39.6845 13 -39.5511 14 -39.4146 15 -39.5395
16 -39.4899 17 -39.5635 18 -43.9752
E-fermi : -5.6986 XC(G=0): -2.6503 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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
13.669 -16.747 -0.040 -0.021 0.005 0.050 0.026 -0.007
-16.747 20.549 0.050 0.027 -0.007 -0.063 -0.034 0.009
-0.040 0.050 -10.242 0.018 -0.049 12.650 -0.024 0.065
-0.021 0.027 0.018 -10.238 0.059 -0.024 12.644 -0.078
0.005 -0.007 -0.049 0.059 -10.323 0.065 -0.078 12.759
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0.026 -0.034 -0.024 12.644 -0.078 0.033 -15.536 0.105
-0.007 0.009 0.065 -0.078 12.759 -0.087 0.105 -15.689
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.137 0.070 -0.019 0.055 0.029 -0.008
0.571 0.138 0.129 0.068 -0.017 0.025 0.013 -0.004
0.137 0.129 2.281 -0.039 0.097 0.289 -0.025 0.067
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-0.019 -0.017 0.097 -0.119 2.446 0.067 -0.082 0.401
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-0.008 -0.004 0.067 -0.082 0.401 0.019 -0.023 0.074
------------------------ 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 96.54313 1098.80080 -226.19474 -33.56656 -140.72146 -642.39385
Hartree 853.09755 1499.12583 590.76420 -16.10875 -81.04372 -470.64542
E(xc) -204.31958 -203.42328 -204.45454 -0.07253 -0.25424 -0.37252
Local -1537.68596 -3143.33872 -955.85273 41.32849 210.77259 1103.80619
n-local 15.37190 15.55863 16.42505 -0.72831 0.33734 0.78051
augment 7.94378 6.30635 7.90790 0.64099 0.58201 0.17909
Kinetic 758.23843 716.45175 761.19016 8.49305 10.24812 8.21579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2776952 -2.9855797 -2.6816412 -0.0136330 -0.0793644 -0.4302222
in kB -5.2514490 -4.7834281 -4.2964648 -0.0218424 -0.1271558 -0.6892922
external PRESSURE = -4.7771140 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
-----------------------------------------------------------------------------------------------
-.471E+02 0.179E+03 0.679E+02 0.493E+02 -.195E+03 -.765E+02 -.210E+01 0.163E+02 0.870E+01 0.149E-03 -.492E-03 -.122E-03
-.523E+02 -.532E+02 0.105E+03 0.377E+02 0.518E+02 -.108E+03 0.147E+02 0.184E+01 0.382E+01 0.168E-03 0.103E-03 -.772E-04
0.630E+02 0.802E+02 -.167E+03 -.581E+02 -.855E+02 0.182E+03 -.508E+01 0.515E+01 -.150E+02 -.149E-03 -.179E-03 0.215E-04
0.510E+02 -.133E+03 0.308E+02 -.216E+02 0.118E+03 -.409E+02 -.294E+02 0.155E+02 0.102E+02 0.180E-03 0.168E-03 0.157E-03
0.980E+02 0.151E+03 -.555E+00 -.100E+03 -.153E+03 0.902E-01 0.250E+01 0.242E+01 0.217E+00 -.149E-03 -.294E-03 0.284E-04
-.164E+03 0.646E+02 0.380E+02 0.168E+03 -.655E+02 -.388E+02 -.398E+01 0.702E+00 0.656E+00 0.212E-03 0.123E-03 -.178E-03
0.959E+02 -.695E+02 -.154E+03 -.966E+02 0.719E+02 0.156E+03 0.751E+00 -.214E+01 -.216E+01 -.416E-04 0.314E-04 0.809E-04
-.546E+02 -.145E+03 0.491E+02 0.556E+02 0.149E+03 -.499E+02 -.108E+01 -.395E+01 0.838E+00 -.272E-04 -.283E-04 -.159E-05
0.503E+01 0.443E+02 -.252E+02 -.478E+01 -.469E+02 0.269E+02 -.264E+00 0.267E+01 -.168E+01 -.223E-04 -.588E-04 -.203E-04
0.421E+02 0.193E+02 0.297E+02 -.445E+02 -.195E+02 -.318E+02 0.229E+01 0.249E+00 0.216E+01 -.159E-04 -.513E-04 -.293E-06
-.304E+02 0.221E+02 0.404E+02 0.317E+02 -.234E+02 -.432E+02 -.128E+01 0.120E+01 0.268E+01 0.278E-04 -.534E-04 0.108E-04
-.448E+02 0.723E+01 -.271E+02 0.470E+02 -.717E+01 0.295E+02 -.219E+01 -.297E-02 -.226E+01 0.347E-04 -.298E-04 -.350E-04
0.471E+02 -.908E+01 -.206E+02 -.501E+02 0.927E+01 0.212E+02 0.307E+01 -.234E+00 -.527E+00 -.246E-04 -.129E-04 0.136E-04
-.144E+02 -.201E+02 -.469E+02 0.163E+02 0.211E+02 0.496E+02 -.189E+01 -.989E+00 -.245E+01 -.272E-05 0.225E-04 0.105E-04
0.177E+02 -.366E+02 0.134E+02 -.198E+02 0.378E+02 -.133E+02 0.255E+01 -.146E+01 -.340E+00 0.531E-04 0.559E-04 0.838E-05
-.181E+02 -.198E+02 0.382E+02 0.191E+02 0.203E+02 -.407E+02 -.103E+01 -.634E+00 0.275E+01 -.141E-04 0.411E-04 0.385E-04
-.316E+02 -.260E+02 -.200E+02 0.333E+02 0.268E+02 0.219E+02 -.187E+01 -.103E+01 -.209E+01 -.651E-04 0.223E-04 -.461E-04
0.574E+02 -.841E+02 0.400E+02 -.616E+02 0.908E+02 -.436E+02 0.399E+01 -.658E+01 0.369E+01 -.924E-05 0.113E-03 -.146E-04
-----------------------------------------------------------------------------------------------
0.203E+02 -.290E+02 -.927E+01 0.213E-13 0.995E-13 0.000E+00 -.203E+02 0.290E+02 0.927E+01 0.304E-03 -.521E-03 -.126E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64240 2.47124 4.86077 0.102099 0.144655 0.107222
5.35366 4.95858 4.12362 0.075658 0.445195 -0.055507
3.02931 3.54236 6.77074 -0.147390 -0.147923 0.202030
3.01975 5.92015 5.71259 0.026437 -0.119216 0.130476
3.25232 2.31049 5.73145 0.225915 -0.284449 -0.246954
5.88887 3.45046 4.42961 -0.100046 -0.147089 -0.076372
2.58458 5.09129 7.07042 0.056538 0.174823 -0.288901
5.53423 6.60005 3.99637 -0.072587 0.176203 -0.011611
3.37078 1.05481 6.52391 -0.015900 0.041913 0.017963
2.15846 2.20123 4.72977 -0.137741 0.072389 0.043733
6.48100 2.89273 3.19110 0.006746 -0.079302 -0.123882
6.91695 3.46217 5.50472 -0.009971 0.063964 0.140880
1.11707 5.20314 7.32523 0.068192 -0.046974 0.046653
3.42576 5.54207 8.19823 -0.062226 0.032328 0.208926
4.22384 7.33771 4.15361 0.411330 -0.215075 -0.181943
6.06417 6.91367 2.61921 -0.003367 -0.079754 0.249288
6.48927 7.11270 5.05147 -0.172076 -0.156104 -0.229132
2.54842 6.66035 5.31776 -0.251610 0.124418 0.067131
-----------------------------------------------------------------------------------
total drift: 0.023252 0.000785 -0.000397
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2089550647 eV
energy without entropy= -90.2365781988 energy(sigma->0) = -90.21816278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.971 0.005 4.212
2 1.232 2.977 0.005 4.213
3 1.234 2.987 0.005 4.225
4 1.240 2.967 0.010 4.217
5 0.671 0.959 0.312 1.942
6 0.669 0.963 0.314 1.946
7 0.674 0.963 0.304 1.941
8 0.682 0.954 0.196 1.831
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.149
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
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): 159.138
User time (sec): 158.346
System time (sec): 0.792
Elapsed time (sec): 159.221
Maximum memory used (kb): 893160.
Average memory used (kb): N/A
Minor page faults: 167727
Major page faults: 0
Voluntary context switches: 2534