./iterations/neb0_image06_iter245_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 07:56:36
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 0.474 0.234 0.492- 6 1.64 5 1.64
2 0.580 0.485 0.492- 6 1.64 8 1.64
3 0.284 0.352 0.648- 7 1.63 5 1.64
4 0.329 0.578 0.503- 7 1.66 8 1.74
5 0.328 0.218 0.565- 9 1.47 10 1.48 3 1.64 1 1.64
6 0.607 0.325 0.464- 12 1.48 11 1.49 1 1.64 2 1.64
7 0.283 0.515 0.650- 14 1.48 13 1.50 3 1.63 4 1.66
8 0.490 0.615 0.449- 16 1.48 17 1.51 2 1.64 4 1.74
9 0.336 0.109 0.663- 5 1.47
10 0.228 0.186 0.460- 5 1.48
11 0.648 0.312 0.321- 6 1.49
12 0.714 0.286 0.559- 6 1.48
13 0.146 0.547 0.702- 7 1.50
14 0.384 0.573 0.742- 7 1.48
15 0.389 0.810 0.523-
16 0.474 0.637 0.304- 8 1.48
17 0.592 0.718 0.491- 8 1.51
18 0.323 0.772 0.504-
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)
0.474395680 0.233939510 0.492441010
0.579773550 0.484658080 0.491714770
0.284407770 0.351706060 0.647918930
0.328637780 0.578081530 0.502938120
0.327542280 0.217689780 0.564508150
0.607040770 0.325385890 0.463673360
0.283310060 0.515166850 0.650115050
0.490021530 0.615352880 0.449395150
0.335785370 0.108908280 0.662953540
0.228007870 0.186484030 0.459503940
0.648313740 0.312162420 0.321396120
0.713919640 0.285740520 0.558542210
0.146252520 0.546527390 0.702362750
0.384173240 0.573196750 0.742343720
0.388756510 0.809974050 0.523257860
0.474345360 0.637359450 0.303503210
0.592256400 0.718217370 0.490881960
0.323145880 0.771967140 0.503608340
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)
0.47439568 0.23393951 0.49244101
0.57977355 0.48465808 0.49171477
0.28440777 0.35170606 0.64791893
0.32863778 0.57808153 0.50293812
0.32754228 0.21768978 0.56450815
0.60704077 0.32538589 0.46367336
0.28331006 0.51516685 0.65011505
0.49002153 0.61535288 0.44939515
0.33578537 0.10890828 0.66295354
0.22800787 0.18648403 0.45950394
0.64831374 0.31216242 0.32139612
0.71391964 0.28574052 0.55854221
0.14625252 0.54652739 0.70236275
0.38417324 0.57319675 0.74234372
0.38875651 0.80997405 0.52325786
0.47434536 0.63735945 0.30350321
0.59225640 0.71821737 0.49088196
0.32314588 0.77196714 0.50360834
position of ions in cartesian coordinates (Angst):
4.74395680 2.33939510 4.92441010
5.79773550 4.84658080 4.91714770
2.84407770 3.51706060 6.47918930
3.28637780 5.78081530 5.02938120
3.27542280 2.17689780 5.64508150
6.07040770 3.25385890 4.63673360
2.83310060 5.15166850 6.50115050
4.90021530 6.15352880 4.49395150
3.35785370 1.08908280 6.62953540
2.28007870 1.86484030 4.59503940
6.48313740 3.12162420 3.21396120
7.13919640 2.85740520 5.58542210
1.46252520 5.46527390 7.02362750
3.84173240 5.73196750 7.42343720
3.88756510 8.09974050 5.23257860
4.74345360 6.37359450 3.03503210
5.92256400 7.18217370 4.90881960
3.23145880 7.71967140 5.03608340
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4065 (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) : 0.3701884E+03 (-0.1435159E+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 = 1147.79343848
-Hartree energ DENC = -2940.27220048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44536321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01037426
eigenvalues EBANDS = -270.49260341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.18844153 eV
energy without entropy = 370.19881579 energy(sigma->0) = 370.19189962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3664820E+03 (-0.3544029E+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 = 1147.79343848
-Hartree energ DENC = -2940.27220048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44536321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238406
eigenvalues EBANDS = -636.98732637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.70647689 eV
energy without entropy = 3.70409283 energy(sigma->0) = 3.70568220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9883702E+02 (-0.9846358E+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 = 1147.79343848
-Hartree energ DENC = -2940.27220048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44536321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01942227
eigenvalues EBANDS = -735.84138459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.13054312 eV
energy without entropy = -95.14996538 energy(sigma->0) = -95.13701721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4875384E+01 (-0.4859919E+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 = 1147.79343848
-Hartree energ DENC = -2940.27220048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44536321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03054719
eigenvalues EBANDS = -740.72789309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00592669 eV
energy without entropy = -100.03647388 energy(sigma->0) = -100.01610909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1025209E+00 (-0.1024658E+00)
number of electron 49.9999965 magnetization
augmentation part 2.6796425 magnetization
Broyden mixing:
rms(total) = 0.22435E+01 rms(broyden)= 0.22426E+01
rms(prec ) = 0.27450E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -2940.27220048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.44536321
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03008882
eigenvalues EBANDS = -740.82995559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10844757 eV
energy without entropy = -100.13853639 energy(sigma->0) = -100.11847718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8511369E+01 (-0.2995114E+01)
number of electron 49.9999969 magnetization
augmentation part 2.1122922 magnetization
Broyden mixing:
rms(total) = 0.11762E+01 rms(broyden)= 0.11758E+01
rms(prec ) = 0.13073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3040.83788785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13099829
PAW double counting = 3123.84564723 -3062.18857662
entropy T*S EENTRO = 0.01755411
eigenvalues EBANDS = -636.99340299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59707816 eV
energy without entropy = -91.61463227 energy(sigma->0) = -91.60292953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8274218E+00 (-0.1728241E+00)
number of electron 49.9999969 magnetization
augmentation part 2.0229738 magnetization
Broyden mixing:
rms(total) = 0.48001E+00 rms(broyden)= 0.47994E+00
rms(prec ) = 0.58481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
1.1208 1.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3066.95253053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22281568
PAW double counting = 4794.37885117 -4732.83133065
entropy T*S EENTRO = 0.01492821
eigenvalues EBANDS = -612.03097995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76965640 eV
energy without entropy = -90.78458461 energy(sigma->0) = -90.77463247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3727870E+00 (-0.5719265E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0464160 magnetization
Broyden mixing:
rms(total) = 0.16543E+00 rms(broyden)= 0.16542E+00
rms(prec ) = 0.22603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1772 1.1067 1.1067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3082.25384787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45326821
PAW double counting = 5522.34333259 -5460.78904453
entropy T*S EENTRO = 0.01362562
eigenvalues EBANDS = -597.59279309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39686940 eV
energy without entropy = -90.41049502 energy(sigma->0) = -90.40141128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8666124E-01 (-0.1275742E-01)
number of electron 49.9999969 magnetization
augmentation part 2.0467661 magnetization
Broyden mixing:
rms(total) = 0.43145E-01 rms(broyden)= 0.43123E-01
rms(prec ) = 0.86797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5155
2.3785 1.0861 1.0861 1.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3098.50458356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45394193
PAW double counting = 5814.32994471 -5752.83191337
entropy T*S EENTRO = 0.01349062
eigenvalues EBANDS = -582.19967816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31020816 eV
energy without entropy = -90.32369878 energy(sigma->0) = -90.31470503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9754893E-02 (-0.3442008E-02)
number of electron 49.9999969 magnetization
augmentation part 2.0383589 magnetization
Broyden mixing:
rms(total) = 0.28528E-01 rms(broyden)= 0.28519E-01
rms(prec ) = 0.54626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
2.4925 2.4925 0.9593 1.1491 1.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3107.11166578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79552075
PAW double counting = 5835.62498606 -5774.13782768
entropy T*S EENTRO = 0.01358825
eigenvalues EBANDS = -573.91364454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30045327 eV
energy without entropy = -90.31404151 energy(sigma->0) = -90.30498268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4076791E-02 (-0.9951139E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0446001 magnetization
Broyden mixing:
rms(total) = 0.15610E-01 rms(broyden)= 0.15602E-01
rms(prec ) = 0.31481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5690
2.6839 1.9877 1.4148 0.9978 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3109.97925952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77042667
PAW double counting = 5756.45516704 -5694.92700715
entropy T*S EENTRO = 0.01360035
eigenvalues EBANDS = -571.06604712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30453006 eV
energy without entropy = -90.31813040 energy(sigma->0) = -90.30906351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2106882E-02 (-0.3049599E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0414004 magnetization
Broyden mixing:
rms(total) = 0.85338E-02 rms(broyden)= 0.85301E-02
rms(prec ) = 0.20670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6847
3.2222 2.5301 1.8210 1.1031 1.1031 0.9936 1.0194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3112.57477659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87533893
PAW double counting = 5783.89717067 -5722.37473293
entropy T*S EENTRO = 0.01363279
eigenvalues EBANDS = -568.57185948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30663694 eV
energy without entropy = -90.32026973 energy(sigma->0) = -90.31118120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4055372E-02 (-0.2011233E-03)
number of electron 49.9999969 magnetization
augmentation part 2.0431465 magnetization
Broyden mixing:
rms(total) = 0.76608E-02 rms(broyden)= 0.76586E-02
rms(prec ) = 0.12728E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
3.4697 2.3677 2.3677 0.9403 1.1276 1.1276 1.0551 1.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3114.18184826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86252764
PAW double counting = 5763.07898142 -5701.54131681
entropy T*S EENTRO = 0.01365240
eigenvalues EBANDS = -566.97127839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31069231 eV
energy without entropy = -90.32434471 energy(sigma->0) = -90.31524311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2566578E-02 (-0.6666933E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0419333 magnetization
Broyden mixing:
rms(total) = 0.28016E-02 rms(broyden)= 0.27984E-02
rms(prec ) = 0.66013E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
5.1199 2.6707 2.1747 1.2883 0.9259 1.1087 1.1087 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.07002208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88783479
PAW double counting = 5773.95141658 -5712.41817850
entropy T*S EENTRO = 0.01363321
eigenvalues EBANDS = -566.10653256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31325889 eV
energy without entropy = -90.32689210 energy(sigma->0) = -90.31780329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2633152E-02 (-0.4302672E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0415133 magnetization
Broyden mixing:
rms(total) = 0.36407E-02 rms(broyden)= 0.36396E-02
rms(prec ) = 0.53978E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8891
5.8876 2.7060 2.3630 1.7502 0.9303 0.9303 1.0977 1.0977 1.0643 1.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.45459440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88627913
PAW double counting = 5775.22749240 -5713.69510701
entropy T*S EENTRO = 0.01363539
eigenvalues EBANDS = -565.72218723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31589204 eV
energy without entropy = -90.32952743 energy(sigma->0) = -90.32043717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1506039E-02 (-0.2590168E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0415976 magnetization
Broyden mixing:
rms(total) = 0.18722E-02 rms(broyden)= 0.18707E-02
rms(prec ) = 0.28789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9843
6.6903 3.0750 2.6027 1.9357 1.0903 1.0903 1.1291 1.1291 1.2192 0.8941
0.9711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.54204314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88500718
PAW double counting = 5776.95025635 -5715.41844651
entropy T*S EENTRO = 0.01364367
eigenvalues EBANDS = -565.63440530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31739808 eV
energy without entropy = -90.33104175 energy(sigma->0) = -90.32194597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.7942171E-03 (-0.1225723E-04)
number of electron 49.9999969 magnetization
augmentation part 2.0420335 magnetization
Broyden mixing:
rms(total) = 0.15856E-02 rms(broyden)= 0.15850E-02
rms(prec ) = 0.20522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9921
7.0987 3.5347 2.5818 2.0462 1.5522 1.0275 1.0275 1.1182 1.1182 0.9246
0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.43592940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87715504
PAW double counting = 5775.01584568 -5713.48327698
entropy T*S EENTRO = 0.01363800
eigenvalues EBANDS = -565.73421431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31819230 eV
energy without entropy = -90.33183029 energy(sigma->0) = -90.32273830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2258494E-03 (-0.2583496E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0421545 magnetization
Broyden mixing:
rms(total) = 0.98312E-03 rms(broyden)= 0.98289E-03
rms(prec ) = 0.12612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
7.4516 3.9068 2.5347 2.5347 1.6442 1.0933 1.0933 1.1622 1.1622 1.0898
1.0898 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.39795857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87498296
PAW double counting = 5774.15036179 -5712.61750265
entropy T*S EENTRO = 0.01363445
eigenvalues EBANDS = -565.77052580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31841815 eV
energy without entropy = -90.33205260 energy(sigma->0) = -90.32296296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 543
total energy-change (2. order) :-0.1500053E-03 (-0.3339771E-05)
number of electron 49.9999969 magnetization
augmentation part 2.0419273 magnetization
Broyden mixing:
rms(total) = 0.42062E-03 rms(broyden)= 0.41978E-03
rms(prec ) = 0.56680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.6632 4.3269 2.5657 2.5657 1.6101 1.6101 1.1049 1.1049 1.1464 1.1464
1.0051 1.0051 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.39730570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87540476
PAW double counting = 5774.35876736 -5712.82610510
entropy T*S EENTRO = 0.01363307
eigenvalues EBANDS = -565.77155222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31856815 eV
energy without entropy = -90.33220123 energy(sigma->0) = -90.32311251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3010763E-04 (-0.3674647E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0419181 magnetization
Broyden mixing:
rms(total) = 0.26601E-03 rms(broyden)= 0.26596E-03
rms(prec ) = 0.34441E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0301
7.7839 4.5308 2.6757 2.6757 1.8212 1.1255 1.1255 1.4097 1.1515 1.1515
1.1203 1.1203 0.9008 0.9008 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.39605962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87553847
PAW double counting = 5774.63622287 -5713.10344580
entropy T*S EENTRO = 0.01363360
eigenvalues EBANDS = -565.77307744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31859826 eV
energy without entropy = -90.33223186 energy(sigma->0) = -90.32314279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1449206E-04 (-0.2760215E-06)
number of electron 49.9999969 magnetization
augmentation part 2.0419325 magnetization
Broyden mixing:
rms(total) = 0.11006E-03 rms(broyden)= 0.10976E-03
rms(prec ) = 0.14583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.9282 4.8300 2.9306 2.6237 1.6728 1.6728 1.4212 1.4212 1.1382 1.1382
1.1587 1.1587 0.9637 0.9637 0.9132 0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.39605981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87558658
PAW double counting = 5774.44331163 -5712.91047671
entropy T*S EENTRO = 0.01363378
eigenvalues EBANDS = -565.77319789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31861275 eV
energy without entropy = -90.33224653 energy(sigma->0) = -90.32315734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.7677114E-05 (-0.9527919E-07)
number of electron 49.9999969 magnetization
augmentation part 2.0419325 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1147.79343848
-Hartree energ DENC = -3115.40072208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87583742
PAW double counting = 5774.31554173 -5712.78274724
entropy T*S EENTRO = 0.01363302
eigenvalues EBANDS = -565.76875296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31862043 eV
energy without entropy = -90.33225345 energy(sigma->0) = -90.32316477
--------------------------------------------------------------------------------------------------------
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 -79.7315 2 -79.6753 3 -79.7697 4 -79.5766 5 -93.1051
6 -93.0798 7 -93.1430 8 -93.4170 9 -39.6545 10 -39.6943
11 -39.6667 12 -39.6079 13 -39.7188 14 -39.5780 15 -40.5700
16 -39.7584 17 -39.7349 18 -40.8085
E-fermi : -5.6813 XC(G=0): -2.5612 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3169 2.00000
2 -23.8335 2.00000
3 -23.6935 2.00000
4 -23.1754 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
13.687 -16.771 -0.036 -0.020 0.006 0.046 0.025 -0.007
-16.771 20.580 0.046 0.025 -0.007 -0.059 -0.032 0.009
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-0.020 0.025 0.011 -10.246 0.051 -0.015 12.657 -0.068
0.006 -0.007 -0.049 0.051 -10.362 0.065 -0.068 12.811
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-0.007 0.009 0.065 -0.068 12.811 -0.087 0.091 -15.761
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.129 0.070 -0.019 0.052 0.028 -0.008
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0.129 0.119 2.277 -0.029 0.102 0.287 -0.017 0.067
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-0.008 -0.004 0.067 -0.068 0.426 0.019 -0.019 0.081
------------------------ 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 469.44009 1279.35435 -601.00314 -27.52998 -90.14249 -561.81137
Hartree 1101.67778 1713.88766 299.83291 -30.77943 -63.26871 -372.10209
E(xc) -204.21594 -203.79419 -205.00948 -0.02145 0.03190 -0.44991
Local -2143.79374 -3552.00057 -293.78855 59.20459 153.45023 919.14318
n-local 15.56373 14.62062 15.59207 2.01739 -1.45582 0.30194
augment 7.14468 6.89066 7.95077 -0.27153 0.15648 0.47132
Kinetic 739.96244 735.38203 766.22569 -5.28406 1.89322 15.98958
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6879223 1.8736180 -2.6666855 -2.6644666 0.6648085 1.5426566
in kB -10.7152375 3.0018683 -4.2725030 -4.2689480 1.0651411 2.4716094
external PRESSURE = -3.9952907 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
-----------------------------------------------------------------------------------------------
-.517E+02 0.186E+03 0.730E+02 0.540E+02 -.201E+03 -.811E+02 -.245E+01 0.149E+02 0.802E+01 -.155E-04 -.467E-03 -.113E-03
-.190E+03 -.667E+02 -.101E+02 0.204E+03 0.731E+02 0.240E+02 -.136E+02 -.672E+01 -.141E+02 -.242E-04 0.116E-03 -.110E-04
0.136E+03 0.704E+02 -.162E+03 -.145E+03 -.764E+02 0.178E+03 0.890E+01 0.602E+01 -.163E+02 -.995E-04 -.564E-04 0.192E-03
0.147E+03 -.116E+03 0.986E+02 -.163E+03 0.121E+03 -.118E+03 0.171E+02 -.525E+01 0.193E+02 -.173E-03 0.224E-03 -.109E-03
0.974E+02 0.155E+03 -.370E+01 -.994E+02 -.159E+03 0.415E+01 0.222E+01 0.317E+01 -.492E+00 0.166E-03 0.646E-04 0.497E-04
-.166E+03 0.778E+02 0.615E+02 0.169E+03 -.781E+02 -.622E+02 -.295E+01 0.302E+00 0.764E+00 -.190E-03 -.316E-03 -.830E-05
0.941E+02 -.917E+02 -.139E+03 -.933E+02 0.935E+02 0.143E+03 -.700E+00 -.160E+01 -.337E+01 -.506E-05 -.115E-03 0.405E-04
-.493E+02 -.153E+03 0.859E+02 0.551E+02 0.154E+03 -.909E+02 -.639E+01 -.797E+00 0.490E+01 -.180E-03 0.209E-03 -.634E-04
0.636E+01 0.411E+02 -.326E+02 -.614E+01 -.438E+02 0.350E+02 -.182E+00 0.242E+01 -.221E+01 0.896E-05 -.549E-04 0.310E-04
0.389E+02 0.236E+02 0.315E+02 -.411E+02 -.243E+02 -.339E+02 0.216E+01 0.705E+00 0.228E+01 0.921E-05 -.206E-04 -.171E-04
-.268E+02 0.124E+02 0.482E+02 0.276E+02 -.129E+02 -.512E+02 -.896E+00 0.248E+00 0.304E+01 0.986E-05 -.373E-04 -.652E-04
-.449E+02 0.190E+02 -.233E+02 0.472E+02 -.200E+02 0.253E+02 -.231E+01 0.834E+00 -.207E+01 0.285E-04 -.286E-04 0.337E-04
0.449E+02 -.174E+02 -.263E+02 -.476E+02 0.182E+02 0.270E+02 0.283E+01 -.569E+00 -.119E+01 -.132E-04 0.264E-05 0.519E-04
-.169E+02 -.247E+02 -.494E+02 0.191E+02 0.258E+02 0.517E+02 -.213E+01 -.127E+01 -.195E+01 0.535E-05 0.418E-04 0.605E-04
-.117E+02 -.372E+02 -.747E+01 0.147E+02 0.399E+02 0.851E+01 -.378E+01 -.236E+01 -.126E+01 0.115E-04 0.418E-04 0.109E-04
-.220E+01 -.195E+02 0.528E+02 0.171E+01 0.198E+02 -.560E+02 0.297E+00 -.514E+00 0.315E+01 -.525E-05 0.513E-04 -.567E-04
-.350E+02 -.396E+02 -.375E+01 0.364E+02 0.418E+02 0.492E+01 -.223E+01 -.195E+01 -.715E+00 -.327E-04 0.661E-04 -.188E-04
0.304E+02 -.290E+02 0.738E+01 -.337E+02 0.277E+02 -.828E+01 0.405E+01 0.227E+01 0.111E+01 0.101E-05 0.747E-05 0.644E-05
-----------------------------------------------------------------------------------------------
0.800E-01 -.987E+01 0.114E+01 0.135E-12 -.533E-13 -.711E-14 -.667E-01 0.986E+01 -.114E+01 -.498E-03 -.271E-03 0.145E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74396 2.33940 4.92441 -0.129995 -0.000258 -0.079199
5.79774 4.84658 4.91715 -0.081000 -0.318901 -0.095287
2.84408 3.51706 6.47919 0.081138 -0.047987 -0.047383
3.28638 5.78082 5.02938 1.024915 -0.270659 -0.188069
3.27542 2.17690 5.64508 0.197223 -0.123248 -0.044456
6.07041 3.25386 4.63673 0.221782 0.036786 0.044776
2.83310 5.15167 6.50115 0.107955 0.221963 0.214347
4.90022 6.15353 4.49395 -0.542499 -0.482348 -0.030518
3.35785 1.08908 6.62954 0.031470 -0.259811 0.189231
2.28008 1.86484 4.59504 -0.103940 0.066335 -0.115818
6.48314 3.12162 3.21396 -0.045353 -0.165416 -0.023055
7.13920 2.85741 5.58542 0.067032 -0.093824 -0.013570
1.46253 5.46527 7.02363 0.131096 0.259230 -0.484359
3.84173 5.73197 7.42344 0.084695 -0.185629 0.307511
3.88757 8.09974 5.23258 -0.761761 0.326768 -0.217829
4.74345 6.37359 3.03503 -0.197507 -0.144170 -0.078328
5.92256 7.18217 4.90882 -0.816051 0.200148 0.452558
3.23146 7.71967 5.03608 0.730800 0.981019 0.209448
-----------------------------------------------------------------------------------
total drift: 0.012763 -0.008257 -0.006497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3186204289 eV
energy without entropy= -90.3322534531 energy(sigma->0) = -90.32316477
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.005 4.218
2 1.239 2.974 0.005 4.219
3 1.237 2.979 0.005 4.221
4 1.247 2.923 0.006 4.175
5 0.674 0.965 0.312 1.950
6 0.674 0.963 0.312 1.949
7 0.672 0.958 0.302 1.932
8 0.671 0.916 0.271 1.858
9 0.155 0.001 0.000 0.155
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.154
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.149 0.001 0.000 0.150
--------------------------------------------------
tot 9.17 15.66 1.22 26.05
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): 158.372
User time (sec): 157.548
System time (sec): 0.824
Elapsed time (sec): 158.531
Maximum memory used (kb): 891708.
Average memory used (kb): N/A
Minor page faults: 176266
Major page faults: 0
Voluntary context switches: 2810