iterations/neb0_image08_iter115_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 01:50:38
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 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.565 0.459 0.403- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.372 0.580 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.507 0.604 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.329 0.098 0.661- 5 1.49
10 0.217 0.228 0.483- 5 1.49
11 0.663 0.241 0.326- 6 1.48
12 0.699 0.313 0.560- 6 1.49
13 0.154 0.539 0.666- 7 1.48
14 0.357 0.569 0.801- 7 1.48
15 0.332 0.857 0.423- 18 0.75
16 0.474 0.681 0.331- 8 1.48
17 0.609 0.675 0.536- 8 1.49
18 0.299 0.816 0.476- 15 0.75
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)
0.471204130 0.221078970 0.489557390
0.564660480 0.459460720 0.402735560
0.326303900 0.350945150 0.677876700
0.372463580 0.580457070 0.544710170
0.332101020 0.220757210 0.577197290
0.604374650 0.306233560 0.445247810
0.299688090 0.513022430 0.676031540
0.506725520 0.604104060 0.453745410
0.328597770 0.098289130 0.661367780
0.216852610 0.227535460 0.483013100
0.662734170 0.240513200 0.326116400
0.699298110 0.313465550 0.559500840
0.153995150 0.539398210 0.665921380
0.356617390 0.569057020 0.801172510
0.332491550 0.856594780 0.423379400
0.473920230 0.680767350 0.331235650
0.609175310 0.674690470 0.535799670
0.298882530 0.816147620 0.476449330
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)
0.47120413 0.22107897 0.48955739
0.56466048 0.45946072 0.40273556
0.32630390 0.35094515 0.67787670
0.37246358 0.58045707 0.54471017
0.33210102 0.22075721 0.57719729
0.60437465 0.30623356 0.44524781
0.29968809 0.51302243 0.67603154
0.50672552 0.60410406 0.45374541
0.32859777 0.09828913 0.66136778
0.21685261 0.22753546 0.48301310
0.66273417 0.24051320 0.32611640
0.69929811 0.31346555 0.55950084
0.15399515 0.53939821 0.66592138
0.35661739 0.56905702 0.80117251
0.33249155 0.85659478 0.42337940
0.47392023 0.68076735 0.33123565
0.60917531 0.67469047 0.53579967
0.29888253 0.81614762 0.47644933
position of ions in cartesian coordinates (Angst):
4.71204130 2.21078970 4.89557390
5.64660480 4.59460720 4.02735560
3.26303900 3.50945150 6.77876700
3.72463580 5.80457070 5.44710170
3.32101020 2.20757210 5.77197290
6.04374650 3.06233560 4.45247810
2.99688090 5.13022430 6.76031540
5.06725520 6.04104060 4.53745410
3.28597770 0.98289130 6.61367780
2.16852610 2.27535460 4.83013100
6.62734170 2.40513200 3.26116400
6.99298110 3.13465550 5.59500840
1.53995150 5.39398210 6.65921380
3.56617390 5.69057020 8.01172510
3.32491550 8.56594780 4.23379400
4.73920230 6.80767350 3.31235650
6.09175310 6.74690470 5.35799670
2.98882530 8.16147620 4.76449330
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 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 : 624
total energy-change (2. order) : 0.3759887E+03 (-0.1428416E+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 = 1094.69235149
-Hartree energ DENC = -2884.89092809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19858517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00539027
eigenvalues EBANDS = -266.74147644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.98874038 eV
energy without entropy = 375.98335011 energy(sigma->0) = 375.98694362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725727E+03 (-0.3596439E+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 = 1094.69235149
-Hartree energ DENC = -2884.89092809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19858517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00477132
eigenvalues EBANDS = -639.31353629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41606159 eV
energy without entropy = 3.41129027 energy(sigma->0) = 3.41447115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1002252E+03 (-0.9988808E+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 = 1094.69235149
-Hartree energ DENC = -2884.89092809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19858517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01521253
eigenvalues EBANDS = -739.54922611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80918703 eV
energy without entropy = -96.82439955 energy(sigma->0) = -96.81425787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4403950E+01 (-0.4393176E+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 = 1094.69235149
-Hartree energ DENC = -2884.89092809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19858517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01956139
eigenvalues EBANDS = -743.95752518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21313723 eV
energy without entropy = -101.23269862 energy(sigma->0) = -101.21965770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8639602E-01 (-0.8636355E-01)
number of electron 50.0000072 magnetization
augmentation part 2.7014886 magnetization
Broyden mixing:
rms(total) = 0.22777E+01 rms(broyden)= 0.22768E+01
rms(prec ) = 0.27801E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -2884.89092809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19858517
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01916204
eigenvalues EBANDS = -744.04352185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29953326 eV
energy without entropy = -101.31869529 energy(sigma->0) = -101.30592060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8673176E+01 (-0.3082736E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1346520 magnetization
Broyden mixing:
rms(total) = 0.11941E+01 rms(broyden)= 0.11937E+01
rms(prec ) = 0.13268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
1.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -2987.02883884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02421767
PAW double counting = 3167.22202982 -3105.61965880
entropy T*S EENTRO = 0.01922203
eigenvalues EBANDS = -638.57083230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62635775 eV
energy without entropy = -92.64557977 energy(sigma->0) = -92.63276509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8760528E+00 (-0.1719102E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0471886 magnetization
Broyden mixing:
rms(total) = 0.48042E+00 rms(broyden)= 0.48035E+00
rms(prec ) = 0.58466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
1.1150 1.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3013.90358146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22145598
PAW double counting = 4906.31666823 -4844.84708344
entropy T*S EENTRO = 0.01640807
eigenvalues EBANDS = -612.88167499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75030492 eV
energy without entropy = -91.76671299 energy(sigma->0) = -91.75577428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3788911E+00 (-0.5501353E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0663419 magnetization
Broyden mixing:
rms(total) = 0.16341E+00 rms(broyden)= 0.16339E+00
rms(prec ) = 0.22290E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1952 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3029.61971549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51901199
PAW double counting = 5678.25402463 -5616.79697265
entropy T*S EENTRO = 0.01463096
eigenvalues EBANDS = -598.06989594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37141381 eV
energy without entropy = -91.38604477 energy(sigma->0) = -91.37629080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8311940E-01 (-0.1323918E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0688613 magnetization
Broyden mixing:
rms(total) = 0.42487E-01 rms(broyden)= 0.42466E-01
rms(prec ) = 0.86098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.4569 1.0988 1.0988 1.7257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3045.48003737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52103189
PAW double counting = 5985.86538001 -5924.46196244
entropy T*S EENTRO = 0.01448681
eigenvalues EBANDS = -583.07469599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28829441 eV
energy without entropy = -91.30278122 energy(sigma->0) = -91.29312335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.8865082E-02 (-0.4751472E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0579242 magnetization
Broyden mixing:
rms(total) = 0.30903E-01 rms(broyden)= 0.30890E-01
rms(prec ) = 0.53597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
2.4995 2.4995 0.9520 1.1649 1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3055.73866738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92231353
PAW double counting = 5999.19879076 -5937.81148020
entropy T*S EENTRO = 0.01481807
eigenvalues EBANDS = -573.19270679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27942933 eV
energy without entropy = -91.29424740 energy(sigma->0) = -91.28436869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4684938E-02 (-0.1447456E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0657581 magnetization
Broyden mixing:
rms(total) = 0.15449E-01 rms(broyden)= 0.15441E-01
rms(prec ) = 0.30363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6671
2.8078 1.9644 1.9644 0.9484 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3056.80299322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81517076
PAW double counting = 5911.74387448 -5850.30655103
entropy T*S EENTRO = 0.01472937
eigenvalues EBANDS = -572.07584731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28411427 eV
energy without entropy = -91.29884364 energy(sigma->0) = -91.28902406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2790632E-02 (-0.2998441E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0662082 magnetization
Broyden mixing:
rms(total) = 0.12044E-01 rms(broyden)= 0.12044E-01
rms(prec ) = 0.20109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7959
3.6875 2.5820 1.9838 0.9793 1.0389 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3059.78056605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91668470
PAW double counting = 5932.63731027 -5871.19817928
entropy T*S EENTRO = 0.01468345
eigenvalues EBANDS = -569.20434068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28690490 eV
energy without entropy = -91.30158835 energy(sigma->0) = -91.29179938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3731149E-02 (-0.1863122E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0631427 magnetization
Broyden mixing:
rms(total) = 0.46392E-02 rms(broyden)= 0.46347E-02
rms(prec ) = 0.89914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8373
4.2700 2.5149 2.1590 1.4115 0.9492 1.0609 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3061.47977276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93784374
PAW double counting = 5935.62721478 -5874.19064464
entropy T*S EENTRO = 0.01473475
eigenvalues EBANDS = -567.52751461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29063605 eV
energy without entropy = -91.30537080 energy(sigma->0) = -91.29554763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3338405E-02 (-0.6311164E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0630484 magnetization
Broyden mixing:
rms(total) = 0.33786E-02 rms(broyden)= 0.33764E-02
rms(prec ) = 0.55628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9291
5.4992 2.6476 2.4401 1.5600 0.9055 1.0790 1.0790 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.03801871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94247012
PAW double counting = 5941.23776100 -5879.80150802
entropy T*S EENTRO = 0.01477675
eigenvalues EBANDS = -566.97695828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29397445 eV
energy without entropy = -91.30875121 energy(sigma->0) = -91.29890004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1546719E-02 (-0.1963508E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0623396 magnetization
Broyden mixing:
rms(total) = 0.39626E-02 rms(broyden)= 0.39620E-02
rms(prec ) = 0.53274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9406
5.9583 2.7271 2.2929 1.8755 1.2023 1.2023 0.9546 0.9546 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.33446720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95110810
PAW double counting = 5944.29742402 -5882.86377157
entropy T*S EENTRO = 0.01476873
eigenvalues EBANDS = -566.68808593
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29552117 eV
energy without entropy = -91.31028990 energy(sigma->0) = -91.30044408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1214943E-02 (-0.3652864E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0636080 magnetization
Broyden mixing:
rms(total) = 0.18566E-02 rms(broyden)= 0.18534E-02
rms(prec ) = 0.26817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
6.8003 3.1837 2.5403 1.9622 1.1573 1.1573 1.1671 0.9526 0.9526 1.0206
1.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.10723042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93332521
PAW double counting = 5934.78856611 -5873.35132948
entropy T*S EENTRO = 0.01473253
eigenvalues EBANDS = -566.90230276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29673612 eV
energy without entropy = -91.31146864 energy(sigma->0) = -91.30164696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3778874E-03 (-0.5565151E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0637063 magnetization
Broyden mixing:
rms(total) = 0.15272E-02 rms(broyden)= 0.15269E-02
rms(prec ) = 0.19646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
7.0196 3.3595 2.5615 2.1070 1.5217 1.0279 1.0279 1.1356 1.1356 0.9201
0.9201 0.8586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.12294629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93363728
PAW double counting = 5935.98995933 -5874.55329583
entropy T*S EENTRO = 0.01474863
eigenvalues EBANDS = -566.88671981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29711400 eV
energy without entropy = -91.31186264 energy(sigma->0) = -91.30203021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2301256E-03 (-0.3965398E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0636383 magnetization
Broyden mixing:
rms(total) = 0.11882E-02 rms(broyden)= 0.11877E-02
rms(prec ) = 0.14633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0200
7.2907 4.0276 2.5127 2.5127 1.7745 1.1522 1.1522 1.0732 1.0732 0.9094
0.9094 0.9358 0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.09021664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93204061
PAW double counting = 5935.70580396 -5874.26902754
entropy T*S EENTRO = 0.01475580
eigenvalues EBANDS = -566.91820300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29734413 eV
energy without entropy = -91.31209993 energy(sigma->0) = -91.30226273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1274072E-03 (-0.1406492E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0634700 magnetization
Broyden mixing:
rms(total) = 0.53044E-03 rms(broyden)= 0.53029E-03
rms(prec ) = 0.68257E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0154
7.5916 4.3120 2.7029 2.3911 1.8787 0.9907 0.9907 1.1834 1.1834 1.1099
1.1099 0.9341 0.9187 0.9187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.09226378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93270246
PAW double counting = 5936.80095517 -5875.36456834
entropy T*S EENTRO = 0.01475538
eigenvalues EBANDS = -566.91655511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29747154 eV
energy without entropy = -91.31222691 energy(sigma->0) = -91.30239000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3276515E-04 (-0.9452692E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0632783 magnetization
Broyden mixing:
rms(total) = 0.23597E-03 rms(broyden)= 0.23544E-03
rms(prec ) = 0.32337E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9770
7.6677 4.4029 2.6555 2.4959 1.8225 0.9911 0.9911 1.2096 1.2096 1.1705
1.1705 1.2110 0.9360 0.9360 0.7849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.11288298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93411854
PAW double counting = 5937.39586775 -5875.95976646
entropy T*S EENTRO = 0.01475224
eigenvalues EBANDS = -566.89709608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29750430 eV
energy without entropy = -91.31225654 energy(sigma->0) = -91.30242171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1921768E-04 (-0.3834772E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0632932 magnetization
Broyden mixing:
rms(total) = 0.24118E-03 rms(broyden)= 0.24106E-03
rms(prec ) = 0.30919E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
7.8853 4.8639 2.7872 2.7872 1.9085 1.9085 0.9832 0.9832 1.1920 1.1920
1.1115 1.1115 0.9064 0.9064 0.8277 0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.10598224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93372807
PAW double counting = 5937.17052631 -5875.73430632
entropy T*S EENTRO = 0.01475118
eigenvalues EBANDS = -566.90374321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29752352 eV
energy without entropy = -91.31227470 energy(sigma->0) = -91.30244058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.8906449E-05 (-0.1493880E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0632932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1094.69235149
-Hartree energ DENC = -3062.10318131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93359046
PAW double counting = 5937.12214702 -5875.68589887
entropy T*S EENTRO = 0.01475148
eigenvalues EBANDS = -566.90644389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29753243 eV
energy without entropy = -91.31228390 energy(sigma->0) = -91.30244959
--------------------------------------------------------------------------------------------------------
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 -79.6910 2 -79.6634 3 -79.7258 4 -79.7662 5 -93.1486
6 -93.0966 7 -93.1808 8 -93.1136 9 -39.7017 10 -39.6568
11 -39.6973 12 -39.6455 13 -39.7317 14 -39.7379 15 -40.4111
16 -39.6624 17 -39.6496 18 -40.4330
E-fermi : -5.7353 XC(G=0): -2.5879 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3439 2.00000
2 -23.8081 2.00000
3 -23.7993 2.00000
4 -23.2426 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.680 -16.763 -0.040 -0.021 0.002 0.051 0.026 -0.003
-16.763 20.569 0.051 0.027 -0.003 -0.065 -0.034 0.004
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-0.021 0.027 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.002 -0.003 -0.039 0.062 -10.347 0.052 -0.083 12.792
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0.026 -0.034 -0.016 12.663 -0.083 0.022 -15.562 0.111
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total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.141 0.071 -0.009 0.057 0.029 -0.004
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0.141 0.130 2.266 -0.028 0.076 0.278 -0.017 0.053
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-0.004 -0.002 0.053 -0.084 0.415 0.015 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 105.74153 1226.85275 -237.90406 -48.38971 -48.94967 -734.20714
Hartree 810.17591 1680.46222 571.46058 -42.56415 -33.84861 -475.26545
E(xc) -204.70411 -204.14672 -204.88150 0.00150 -0.10787 -0.66812
Local -1495.09653 -3467.39408 -920.28888 92.64488 79.21958 1183.99182
n-local 14.87913 14.63933 15.18395 -0.09271 0.49671 0.73772
augment 7.64419 6.98094 7.88449 -0.03348 0.03630 0.78643
Kinetic 751.38179 733.42271 758.03121 -2.20184 3.22838 24.63979
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4450300 -1.6498015 -2.9811512 -0.6355157 0.0748217 0.0150454
in kB -3.9173716 -2.6432745 -4.7763328 -1.0182088 0.1198776 0.0241053
external PRESSURE = -3.7789930 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.189E+03 0.648E+02 0.350E+02 -.206E+03 -.734E+02 -.107E+01 0.164E+02 0.862E+01 0.544E-04 0.164E-03 0.212E-03
-.126E+03 -.450E+02 0.167E+03 0.130E+03 0.467E+02 -.185E+03 -.330E+01 -.167E+01 0.187E+02 0.163E-03 0.269E-03 -.597E-03
0.741E+02 0.655E+02 -.195E+03 -.700E+02 -.721E+02 0.215E+03 -.411E+01 0.649E+01 -.198E+02 -.241E-04 -.123E-03 0.772E-03
0.925E+02 -.151E+03 0.106E+02 -.105E+03 0.159E+03 -.182E+02 0.122E+02 -.810E+01 0.777E+01 -.935E-04 0.314E-03 -.459E-04
0.117E+03 0.142E+03 -.115E+02 -.120E+03 -.144E+03 0.112E+02 0.277E+01 0.192E+01 0.217E+00 -.857E-03 0.531E-03 0.110E-02
-.169E+03 0.801E+02 0.380E+02 0.173E+03 -.808E+02 -.378E+02 -.328E+01 0.665E+00 -.141E+00 0.627E-03 0.114E-02 -.458E-03
0.107E+03 -.901E+02 -.135E+03 -.109E+03 0.915E+02 0.137E+03 0.189E+01 -.128E+01 -.253E+01 0.297E-03 -.507E-03 -.117E-03
-.762E+02 -.157E+03 0.575E+02 0.781E+02 0.160E+03 -.584E+02 -.177E+01 -.264E+01 0.802E+00 -.975E-04 -.537E-03 -.428E-04
0.109E+02 0.419E+02 -.282E+02 -.109E+02 -.445E+02 0.299E+02 0.767E-01 0.264E+01 -.182E+01 -.621E-04 -.592E-04 0.966E-04
0.458E+02 0.142E+02 0.276E+02 -.483E+02 -.141E+02 -.296E+02 0.244E+01 -.140E+00 0.200E+01 -.105E-03 0.117E-04 0.226E-04
-.308E+02 0.253E+02 0.392E+02 0.321E+02 -.268E+02 -.418E+02 -.127E+01 0.143E+01 0.262E+01 0.705E-04 0.111E-04 -.105E-03
-.455E+02 0.762E+01 -.296E+02 0.475E+02 -.753E+01 0.321E+02 -.202E+01 -.166E+00 -.243E+01 0.877E-04 0.598E-04 0.573E-04
0.512E+02 -.156E+02 -.102E+02 -.544E+02 0.162E+02 0.998E+01 0.315E+01 -.563E+00 0.211E+00 -.293E-04 -.148E-04 0.444E-04
-.616E+01 -.237E+02 -.489E+02 0.743E+01 0.249E+02 0.516E+02 -.122E+01 -.120E+01 -.271E+01 0.233E-04 0.490E-05 0.520E-04
0.996E+00 -.211E+02 0.243E+02 0.129E+01 0.241E+02 -.280E+02 -.228E+01 -.276E+01 0.364E+01 0.254E-04 -.508E-05 0.327E-04
0.164E+01 -.319E+02 0.434E+02 -.241E+01 0.335E+02 -.460E+02 0.698E+00 -.167E+01 0.269E+01 0.199E-04 0.173E-04 -.511E-04
-.391E+02 -.334E+02 -.187E+02 0.413E+02 0.349E+02 0.205E+02 -.216E+01 -.150E+01 -.172E+01 -.125E-04 0.430E-05 0.112E-04
0.236E+02 -.685E+01 -.750E+01 -.260E+02 0.407E+01 0.112E+02 0.232E+01 0.279E+01 -.362E+01 0.404E-04 -.823E-06 0.366E-04
-----------------------------------------------------------------------------------------------
-.303E+01 -.106E+02 -.125E+02 -.746E-13 0.104E-12 0.302E-13 0.303E+01 0.106E+02 0.126E+02 0.128E-03 0.128E-02 0.102E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71204 2.21079 4.89557 -0.064745 -0.076841 0.056551
5.64660 4.59461 4.02736 0.070526 0.010481 -0.075804
3.26304 3.50945 6.77877 0.021999 -0.066910 0.065721
3.72464 5.80457 5.44710 -0.214713 0.039742 0.144757
3.32101 2.20757 5.77197 0.019572 -0.033401 -0.027689
6.04375 3.06234 4.45248 -0.011334 0.002348 0.007182
2.99688 5.13022 6.76032 0.055704 0.042917 -0.086937
5.06726 6.04104 4.53745 0.158244 0.008133 -0.101958
3.28598 0.98289 6.61368 0.020670 0.030659 -0.027139
2.16853 2.27535 4.83013 0.008897 -0.040306 -0.018032
6.62734 2.40513 3.26116 0.035603 -0.057788 -0.022147
6.99298 3.13466 5.59501 0.057931 -0.077361 0.052690
1.53995 5.39398 6.65921 -0.047394 0.034969 -0.043379
3.56617 5.69057 8.01173 0.046045 0.019489 0.018294
3.32492 8.56595 4.23379 0.003270 0.169999 -0.084447
4.73920 6.80767 3.31236 -0.074223 -0.005617 0.029580
6.09175 6.74690 5.35800 0.013947 -0.020525 0.023973
2.98883 8.16148 4.76449 -0.099999 0.020011 0.088784
-----------------------------------------------------------------------------------
total drift: -0.004285 -0.005671 0.005218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2975324270 eV
energy without entropy= -91.3122839046 energy(sigma->0) = -91.30244959
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.216
2 1.236 2.978 0.005 4.219
3 1.238 2.971 0.005 4.214
4 1.234 2.979 0.005 4.218
5 0.673 0.955 0.304 1.932
6 0.673 0.961 0.310 1.944
7 0.673 0.958 0.306 1.937
8 0.673 0.961 0.310 1.943
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 0.153
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.738
User time (sec): 156.982
System time (sec): 0.756
Elapsed time (sec): 157.834
Maximum memory used (kb): 894580.
Average memory used (kb): N/A
Minor page faults: 146353
Major page faults: 0
Voluntary context switches: 2112