./iterations/neb0_image03_iter256_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 08:27:14
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 0.457 0.267 0.488- 6 1.64 5 1.64
2 0.538 0.494 0.368- 6 1.64 8 1.65
3 0.303 0.355 0.694- 5 1.64 7 1.65
4 0.306 0.623 0.633- 18 0.97 7 1.66
5 0.324 0.241 0.579- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.586 0.350 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.253 0.506 0.738- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.565 0.657 0.364- 17 1.49 15 1.49 16 1.50 2 1.65
9 0.342 0.111 0.649- 5 1.49
10 0.205 0.239 0.488- 5 1.49
11 0.645 0.269 0.319- 6 1.49
12 0.683 0.374 0.541- 6 1.49
13 0.104 0.503 0.746- 7 1.49
14 0.317 0.540 0.867- 7 1.48
15 0.434 0.722 0.336- 8 1.49
16 0.662 0.688 0.254- 8 1.50
17 0.623 0.705 0.492- 8 1.49
18 0.264 0.629 0.546- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457156790 0.267458720 0.487504810
0.537999720 0.493928050 0.368498070
0.303496540 0.355268310 0.694088110
0.306014130 0.622566260 0.632759700
0.323854140 0.240712520 0.579132150
0.586285780 0.349601060 0.429886200
0.252792600 0.505643580 0.738107750
0.564641870 0.656570610 0.363703830
0.341648290 0.110907300 0.649491980
0.205264870 0.238696310 0.488288810
0.644506000 0.269297520 0.319054210
0.682679260 0.373647360 0.541064170
0.104029950 0.503484550 0.745545090
0.317080790 0.539890100 0.866790150
0.433581340 0.721967660 0.335919500
0.661516870 0.688146520 0.254011150
0.623389360 0.705493060 0.491664710
0.264147840 0.629238590 0.545547210
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)
0.45715679 0.26745872 0.48750481
0.53799972 0.49392805 0.36849807
0.30349654 0.35526831 0.69408811
0.30601413 0.62256626 0.63275970
0.32385414 0.24071252 0.57913215
0.58628578 0.34960106 0.42988620
0.25279260 0.50564358 0.73810775
0.56464187 0.65657061 0.36370383
0.34164829 0.11090730 0.64949198
0.20526487 0.23869631 0.48828881
0.64450600 0.26929752 0.31905421
0.68267926 0.37364736 0.54106417
0.10402995 0.50348455 0.74554509
0.31708079 0.53989010 0.86679015
0.43358134 0.72196766 0.33591950
0.66151687 0.68814652 0.25401115
0.62338936 0.70549306 0.49166471
0.26414784 0.62923859 0.54554721
position of ions in cartesian coordinates (Angst):
4.57156790 2.67458720 4.87504810
5.37999720 4.93928050 3.68498070
3.03496540 3.55268310 6.94088110
3.06014130 6.22566260 6.32759700
3.23854140 2.40712520 5.79132150
5.86285780 3.49601060 4.29886200
2.52792600 5.05643580 7.38107750
5.64641870 6.56570610 3.63703830
3.41648290 1.10907300 6.49491980
2.05264870 2.38696310 4.88288810
6.44506000 2.69297520 3.19054210
6.82679260 3.73647360 5.41064170
1.04029950 5.03484550 7.45545090
3.17080790 5.39890100 8.66790150
4.33581340 7.21967660 3.35919500
6.61516870 6.88146520 2.54011150
6.23389360 7.05493060 4.91664710
2.64147840 6.29238590 5.45547210
--------------------------------------------------------------------------------------------------------
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 1338
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 : 632
total energy-change (2. order) : 0.3631004E+03 (-0.1432324E+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 = 841.60058890
-Hartree energ DENC = -2636.31961900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77673935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01015729
eigenvalues EBANDS = -274.69225638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.10042815 eV
energy without entropy = 363.09027086 energy(sigma->0) = 363.09704239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3625843E+03 (-0.3521087E+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 = 841.60058890
-Hartree energ DENC = -2636.31961900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77673935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145108
eigenvalues EBANDS = -637.26783734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.51614099 eV
energy without entropy = 0.51468991 energy(sigma->0) = 0.51565729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9663462E+02 (-0.9633687E+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 = 841.60058890
-Hartree energ DENC = -2636.31961900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77673935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02197794
eigenvalues EBANDS = -733.92298337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.11847819 eV
energy without entropy = -96.14045613 energy(sigma->0) = -96.12580417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4193801E+01 (-0.4184349E+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 = 841.60058890
-Hartree energ DENC = -2636.31961900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77673935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02644740
eigenvalues EBANDS = -738.12125350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31227886 eV
energy without entropy = -100.33872626 energy(sigma->0) = -100.32109466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8162301E-01 (-0.8159755E-01)
number of electron 49.9999899 magnetization
augmentation part 2.6757531 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22234E+01
rms(prec ) = 0.27374E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2636.31961900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77673935
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02615966
eigenvalues EBANDS = -738.20258877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39390187 eV
energy without entropy = -100.42006153 energy(sigma->0) = -100.40262176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8674748E+01 (-0.3137500E+01)
number of electron 49.9999914 magnetization
augmentation part 2.1110210 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01
rms(prec ) = 0.13048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2739.95153819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55981420
PAW double counting = 3105.38719071 -3043.80726084
entropy T*S EENTRO = 0.02545731
eigenvalues EBANDS = -631.16855696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71915368 eV
energy without entropy = -91.74461099 energy(sigma->0) = -91.72763945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8368992E+00 (-0.1796311E+00)
number of electron 49.9999915 magnetization
augmentation part 2.0250032 magnetization
Broyden mixing:
rms(total) = 0.48483E+00 rms(broyden)= 0.48476E+00
rms(prec ) = 0.59270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2594
1.1328 1.3861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2766.22324690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65240537
PAW double counting = 4725.43597050 -4663.96465014
entropy T*S EENTRO = 0.02463530
eigenvalues EBANDS = -606.04310874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88225451 eV
energy without entropy = -90.90688980 energy(sigma->0) = -90.89046627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3922441E+00 (-0.5570382E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0468170 magnetization
Broyden mixing:
rms(total) = 0.16958E+00 rms(broyden)= 0.16956E+00
rms(prec ) = 0.23215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1962 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2781.53938562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91010317
PAW double counting = 5441.26002734 -5379.79298427
entropy T*S EENTRO = 0.02378861
eigenvalues EBANDS = -591.58729970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49001037 eV
energy without entropy = -90.51379898 energy(sigma->0) = -90.49793991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9155967E-01 (-0.1342146E-01)
number of electron 49.9999915 magnetization
augmentation part 2.0504703 magnetization
Broyden mixing:
rms(total) = 0.43706E-01 rms(broyden)= 0.43684E-01
rms(prec ) = 0.88213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.3847 1.1066 1.1066 1.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2797.66004665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94552058
PAW double counting = 5746.90574237 -5685.49279248
entropy T*S EENTRO = 0.02346981
eigenvalues EBANDS = -576.35608443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39845070 eV
energy without entropy = -90.42192051 energy(sigma->0) = -90.40627397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6166397E-02 (-0.4979245E-02)
number of electron 49.9999915 magnetization
augmentation part 2.0396009 magnetization
Broyden mixing:
rms(total) = 0.33961E-01 rms(broyden)= 0.33944E-01
rms(prec ) = 0.57998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5055
2.1896 2.1896 0.9124 1.1179 1.1179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2806.37851634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31774790
PAW double counting = 5782.80105533 -5721.40260326
entropy T*S EENTRO = 0.02292744
eigenvalues EBANDS = -567.98863546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39228430 eV
energy without entropy = -90.41521174 energy(sigma->0) = -90.39992678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4246011E-02 (-0.8508767E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0435459 magnetization
Broyden mixing:
rms(total) = 0.11808E-01 rms(broyden)= 0.11802E-01
rms(prec ) = 0.33342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
2.6570 2.1291 1.0534 1.0534 1.1563 1.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2807.04224358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24781626
PAW double counting = 5726.91492288 -5665.48093643
entropy T*S EENTRO = 0.02290017
eigenvalues EBANDS = -567.29472971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39653031 eV
energy without entropy = -90.41943048 energy(sigma->0) = -90.40416370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3378633E-02 (-0.5753855E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0457528 magnetization
Broyden mixing:
rms(total) = 0.12732E-01 rms(broyden)= 0.12727E-01
rms(prec ) = 0.23932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
2.7307 2.7307 1.1857 1.1857 0.9863 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2809.90956971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33807690
PAW double counting = 5729.80765926 -5668.36381803
entropy T*S EENTRO = 0.02274200
eigenvalues EBANDS = -564.53073946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39990895 eV
energy without entropy = -90.42265095 energy(sigma->0) = -90.40748961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3950922E-02 (-0.1751212E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0446267 magnetization
Broyden mixing:
rms(total) = 0.87655E-02 rms(broyden)= 0.87635E-02
rms(prec ) = 0.15032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6636
3.4835 2.3133 2.3133 0.9402 1.0889 1.0889 1.0405 1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2811.10800289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33196716
PAW double counting = 5711.10594205 -5649.65575940
entropy T*S EENTRO = 0.02257158
eigenvalues EBANDS = -563.33631846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40385987 eV
energy without entropy = -90.42643145 energy(sigma->0) = -90.41138373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3126495E-02 (-0.1209549E-03)
number of electron 49.9999915 magnetization
augmentation part 2.0431461 magnetization
Broyden mixing:
rms(total) = 0.60416E-02 rms(broyden)= 0.60398E-02
rms(prec ) = 0.92384E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7474
4.4566 2.4855 2.4855 1.1696 1.1696 1.0913 0.8981 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.51396200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37939524
PAW double counting = 5728.50855185 -5667.05985757
entropy T*S EENTRO = 0.02244568
eigenvalues EBANDS = -561.97929966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40698636 eV
energy without entropy = -90.42943204 energy(sigma->0) = -90.41446826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2202835E-02 (-0.3775119E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0428913 magnetization
Broyden mixing:
rms(total) = 0.33273E-02 rms(broyden)= 0.33264E-02
rms(prec ) = 0.53356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8649
5.6767 2.6884 2.2988 1.7557 1.0421 1.0421 1.1214 1.1214 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.89526691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38161434
PAW double counting = 5725.04710364 -5663.59962862
entropy T*S EENTRO = 0.02244777
eigenvalues EBANDS = -561.60119952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40918920 eV
energy without entropy = -90.43163697 energy(sigma->0) = -90.41667179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1363119E-02 (-0.4181883E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0443260 magnetization
Broyden mixing:
rms(total) = 0.27211E-02 rms(broyden)= 0.27187E-02
rms(prec ) = 0.39032E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9046
5.9300 2.9730 2.5981 1.5955 1.5955 1.0581 1.0581 1.1349 1.1349 0.9364
0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.74692434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36413045
PAW double counting = 5719.74905374 -5658.29865989
entropy T*S EENTRO = 0.02245776
eigenvalues EBANDS = -561.73635014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41055232 eV
energy without entropy = -90.43301008 energy(sigma->0) = -90.41803824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.8035901E-03 (-0.1684122E-04)
number of electron 49.9999915 magnetization
augmentation part 2.0438239 magnetization
Broyden mixing:
rms(total) = 0.10925E-02 rms(broyden)= 0.10914E-02
rms(prec ) = 0.15059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.3714 3.2689 2.3649 2.3649 1.6767 1.0550 1.0550 1.1320 1.1320 0.9925
0.9387 0.8059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.85070866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36761656
PAW double counting = 5724.00411274 -5662.55543989
entropy T*S EENTRO = 0.02242586
eigenvalues EBANDS = -561.63510261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41135591 eV
energy without entropy = -90.43378177 energy(sigma->0) = -90.41883119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2363137E-03 (-0.5514873E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0436519 magnetization
Broyden mixing:
rms(total) = 0.11453E-02 rms(broyden)= 0.11449E-02
rms(prec ) = 0.14845E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9503
7.0316 3.7502 2.5683 2.2253 1.5156 1.0564 1.0564 1.0967 1.0967 0.9358
0.9358 1.0425 1.0425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.80750985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36466578
PAW double counting = 5723.79470416 -5662.34592910
entropy T*S EENTRO = 0.02240763
eigenvalues EBANDS = -561.67567094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41159222 eV
energy without entropy = -90.43399986 energy(sigma->0) = -90.41906143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6479038E-04 (-0.8330362E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0437271 magnetization
Broyden mixing:
rms(total) = 0.48960E-03 rms(broyden)= 0.48950E-03
rms(prec ) = 0.68428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9677
7.2251 4.0476 2.5488 2.1853 1.0658 1.0658 1.4035 1.4035 1.4461 1.1649
1.1649 1.0446 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.79366125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36401776
PAW double counting = 5723.47954489 -5662.03057140
entropy T*S EENTRO = 0.02241372
eigenvalues EBANDS = -561.68914083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41165701 eV
energy without entropy = -90.43407073 energy(sigma->0) = -90.41912825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.7112327E-04 (-0.2558132E-05)
number of electron 49.9999915 magnetization
augmentation part 2.0439518 magnetization
Broyden mixing:
rms(total) = 0.69041E-03 rms(broyden)= 0.68969E-03
rms(prec ) = 0.88200E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9828
7.4875 4.4981 2.6965 2.5496 1.8437 1.0803 1.0803 1.3611 1.1188 1.1188
1.1137 1.1137 0.9376 0.9376 0.8039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.77151991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36293915
PAW double counting = 5722.82078912 -5661.37146137
entropy T*S EENTRO = 0.02242446
eigenvalues EBANDS = -561.71063969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41172814 eV
energy without entropy = -90.43415260 energy(sigma->0) = -90.41920296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2412831E-04 (-0.3769880E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0438975 magnetization
Broyden mixing:
rms(total) = 0.34901E-03 rms(broyden)= 0.34897E-03
rms(prec ) = 0.44487E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9652
7.7389 4.7189 2.8320 2.4489 1.9430 1.5372 1.1198 1.1198 1.0386 1.0386
1.1271 1.1271 0.9535 0.9535 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.77751283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36346230
PAW double counting = 5723.21682010 -5661.76772798
entropy T*S EENTRO = 0.02241817
eigenvalues EBANDS = -561.70495212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41175226 eV
energy without entropy = -90.43417043 energy(sigma->0) = -90.41922499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.5458015E-05 (-0.3692448E-06)
number of electron 49.9999915 magnetization
augmentation part 2.0438975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.60058890
-Hartree energ DENC = -2812.78161601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36372177
PAW double counting = 5723.38158044 -5661.93256348
entropy T*S EENTRO = 0.02241460
eigenvalues EBANDS = -561.70103513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41175772 eV
energy without entropy = -90.43417232 energy(sigma->0) = -90.41922925
--------------------------------------------------------------------------------------------------------
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 -79.6937 2 -79.6127 3 -79.6357 4 -79.6340 5 -93.1026
6 -93.0905 7 -92.9834 8 -92.7091 9 -39.5987 10 -39.6434
11 -39.6182 12 -39.6459 13 -39.6028 14 -39.6454 15 -39.7552
16 -39.5819 17 -39.6300 18 -43.9877
E-fermi : -5.7723 XC(G=0): -2.6721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1944 2.00000
2 -23.9752 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
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-16.766 20.573 0.035 0.021 -0.002 -0.044 -0.026 0.002
-0.028 0.035 -10.246 0.025 -0.048 12.656 -0.033 0.064
-0.016 0.021 0.025 -10.259 0.067 -0.033 12.673 -0.090
0.001 -0.002 -0.048 0.067 -10.338 0.064 -0.090 12.778
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-0.002 0.002 0.064 -0.090 12.778 -0.086 0.121 -15.716
total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.066 -0.093 0.404 0.019 -0.026 0.075
------------------------ 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 -76.31539 867.48086 50.43300 51.39200 -111.39238 -595.45637
Hartree 693.47602 1332.97172 786.33513 20.16081 -59.25446 -443.68442
E(xc) -204.32072 -203.59505 -204.12922 0.09624 -0.15273 -0.22644
Local -1206.18897 -2762.45775 -1411.34959 -68.04308 163.92571 1034.73372
n-local 16.26220 15.81154 17.01360 0.03613 -0.00908 0.49157
augment 7.89685 7.07711 6.84321 -0.14153 0.31393 -0.11820
Kinetic 758.24749 732.43242 744.11318 -3.64851 6.66328 4.44948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4094625 -2.7460898 -3.2076231 -0.1479377 0.0942645 0.1893325
in kB -5.4625635 -4.3997228 -5.1391810 -0.2370224 0.1510285 0.3033442
external PRESSURE = -5.0004891 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
-----------------------------------------------------------------------------------------------
-.323E+02 0.152E+03 0.561E+02 0.328E+02 -.163E+03 -.628E+02 -.647E+00 0.113E+02 0.675E+01 0.113E-03 -.531E-03 -.124E-03
-.193E+02 -.425E+02 0.126E+03 0.456E+01 0.388E+02 -.138E+03 0.148E+02 0.369E+01 0.114E+02 0.177E-03 0.120E-03 0.479E-04
0.450E+02 0.785E+02 -.147E+03 -.390E+02 -.848E+02 0.162E+03 -.599E+01 0.645E+01 -.146E+02 -.350E-03 -.170E-03 0.198E-03
0.209E+01 -.181E+03 -.220E+02 0.259E+02 0.201E+03 0.385E+02 -.280E+02 -.201E+02 -.164E+02 -.922E-05 0.725E-03 -.406E-06
0.937E+02 0.145E+03 0.586E+01 -.962E+02 -.147E+03 -.586E+01 0.248E+01 0.265E+01 -.375E-01 -.801E-04 -.698E-04 0.139E-03
-.156E+03 0.669E+02 0.282E+02 0.160E+03 -.676E+02 -.281E+02 -.371E+01 0.744E+00 -.704E-01 0.105E-03 -.227E-03 -.207E-05
0.948E+02 -.455E+02 -.136E+03 -.966E+02 0.471E+02 0.138E+03 0.190E+01 -.151E+01 -.231E+01 -.117E-03 -.135E-04 0.253E-04
-.467E+02 -.142E+03 0.426E+02 0.477E+02 0.145E+03 -.425E+02 -.929E+00 -.311E+01 -.160E+00 -.551E-04 0.258E-03 -.340E-05
0.281E+01 0.454E+02 -.215E+02 -.242E+01 -.482E+02 0.230E+02 -.387E+00 0.279E+01 -.152E+01 -.622E-04 -.130E-03 0.166E-04
0.434E+02 0.165E+02 0.272E+02 -.458E+02 -.165E+02 -.291E+02 0.247E+01 0.622E-01 0.190E+01 -.983E-04 -.424E-04 -.189E-04
-.293E+02 0.287E+02 0.351E+02 0.306E+02 -.305E+02 -.374E+02 -.123E+01 0.172E+01 0.239E+01 0.730E-04 -.115E-03 -.797E-06
-.434E+02 0.165E+01 -.283E+02 0.455E+02 -.118E+01 0.306E+02 -.202E+01 -.505E+00 -.235E+01 0.897E-04 -.407E-04 0.166E-04
0.487E+02 -.475E+01 -.151E+02 -.519E+02 0.472E+01 0.153E+02 0.314E+01 0.472E-01 -.173E+00 -.773E-04 0.125E-04 0.220E-04
-.862E+01 -.141E+02 -.469E+02 0.100E+02 0.148E+02 0.498E+02 -.143E+01 -.763E+00 -.283E+01 -.210E-04 0.582E-04 0.667E-04
0.247E+02 -.299E+02 0.185E+02 -.274E+02 0.313E+02 -.191E+02 0.271E+01 -.137E+01 0.599E+00 -.552E-04 0.126E-03 0.151E-04
-.277E+02 -.194E+02 0.303E+02 0.296E+02 0.201E+02 -.326E+02 -.199E+01 -.650E+00 0.224E+01 0.312E-04 0.947E-04 -.408E-04
-.248E+02 -.269E+02 -.241E+02 0.259E+02 0.279E+02 0.268E+02 -.122E+01 -.103E+01 -.268E+01 -.185E-04 0.943E-04 0.112E-04
0.496E+02 -.273E+02 0.815E+02 -.531E+02 0.281E+02 -.891E+02 0.343E+01 -.783E+00 0.753E+01 -.293E-04 0.839E-04 -.466E-05
-----------------------------------------------------------------------------------------------
0.167E+02 0.397E+00 0.103E+02 -.284E-13 -.284E-13 0.284E-13 -.167E+02 -.392E+00 -.103E+02 -.384E-03 0.234E-03 0.364E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57157 2.67459 4.87505 -0.079513 -0.034358 0.042079
5.38000 4.93928 3.68498 0.032257 -0.064289 0.019812
3.03497 3.55268 6.94088 -0.003764 0.096329 0.046465
3.06014 6.22566 6.32760 -0.037272 -0.095918 0.105694
3.23854 2.40713 5.79132 0.040811 -0.131738 -0.032610
5.86286 3.49601 4.29886 -0.065667 0.065509 -0.042496
2.52793 5.05644 7.38108 0.112333 0.080950 -0.201224
5.64642 6.56571 3.63704 0.123530 0.013461 -0.085389
3.41648 1.10907 6.49492 -0.005820 0.006249 -0.038399
2.05265 2.38696 4.88289 0.041587 0.016157 0.014560
6.44506 2.69298 3.19054 0.018187 -0.009688 0.058616
6.82679 3.73647 5.41064 0.035408 -0.027475 -0.011098
1.04030 5.03485 7.45545 -0.024906 0.014830 -0.008027
3.17081 5.39890 8.66790 0.000309 -0.002847 0.068418
4.33581 7.21968 3.35920 0.008106 0.051354 0.027557
6.61517 6.88147 2.54011 -0.093135 -0.004995 -0.001113
6.23389 7.05493 4.91665 -0.056908 0.006456 0.053961
2.64148 6.29239 5.45547 -0.045543 0.020012 -0.016806
-----------------------------------------------------------------------------------
total drift: -0.005499 0.004795 -0.003791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4117577220 eV
energy without entropy= -90.4341723206 energy(sigma->0) = -90.41922925
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.234 2.974 0.005 4.213
3 1.235 2.977 0.005 4.217
4 1.246 2.942 0.010 4.198
5 0.669 0.956 0.312 1.937
6 0.670 0.958 0.311 1.938
7 0.675 0.958 0.296 1.930
8 0.687 0.977 0.203 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.15 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): 158.873
User time (sec): 158.013
System time (sec): 0.860
Elapsed time (sec): 159.022
Maximum memory used (kb): 891308.
Average memory used (kb): N/A
Minor page faults: 126787
Major page faults: 0
Voluntary context switches: 3390