./iterations/neb0_image02_iter186_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 05:10:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.464 0.254 0.491- 5 1.64 6 1.64
2 0.529 0.487 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.64 7 1.65
4 0.267 0.614 0.602- 18 0.97 7 1.65
5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.586 0.345 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.250 0.507 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.650 0.362- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.646 0.266 0.319- 6 1.49
12 0.684 0.374 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.317 0.556 0.850- 7 1.49
15 0.425 0.714 0.318- 8 1.49
16 0.660 0.681 0.264- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.340 0.677 0.599- 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)
0.463609930 0.254415240 0.490833370
0.528905420 0.486592520 0.369626690
0.318619660 0.360920640 0.692418840
0.267021560 0.614303660 0.601979520
0.328421450 0.239680570 0.582211680
0.585882380 0.344731380 0.429713870
0.250456540 0.507209580 0.726707840
0.551942140 0.649587450 0.361509640
0.338243830 0.111048040 0.656046030
0.209285500 0.241603200 0.492443490
0.646213370 0.266498310 0.318743290
0.684161130 0.373600150 0.538349270
0.103601030 0.491130340 0.742233390
0.317475470 0.556151080 0.850413110
0.425137200 0.714400290 0.318315650
0.660488800 0.681155560 0.264060510
0.590242340 0.702143050 0.496610950
0.340378370 0.677346860 0.598840990
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)
0.46360993 0.25441524 0.49083337
0.52890542 0.48659252 0.36962669
0.31861966 0.36092064 0.69241884
0.26702156 0.61430366 0.60197952
0.32842145 0.23968057 0.58221168
0.58588238 0.34473138 0.42971387
0.25045654 0.50720958 0.72670784
0.55194214 0.64958745 0.36150964
0.33824383 0.11104804 0.65604603
0.20928550 0.24160320 0.49244349
0.64621337 0.26649831 0.31874329
0.68416113 0.37360015 0.53834927
0.10360103 0.49113034 0.74223339
0.31747547 0.55615108 0.85041311
0.42513720 0.71440029 0.31831565
0.66048880 0.68115556 0.26406051
0.59024234 0.70214305 0.49661095
0.34037837 0.67734686 0.59884099
position of ions in cartesian coordinates (Angst):
4.63609930 2.54415240 4.90833370
5.28905420 4.86592520 3.69626690
3.18619660 3.60920640 6.92418840
2.67021560 6.14303660 6.01979520
3.28421450 2.39680570 5.82211680
5.85882380 3.44731380 4.29713870
2.50456540 5.07209580 7.26707840
5.51942140 6.49587450 3.61509640
3.38243830 1.11048040 6.56046030
2.09285500 2.41603200 4.92443490
6.46213370 2.66498310 3.18743290
6.84161130 3.73600150 5.38349270
1.03601030 4.91130340 7.42233390
3.17475470 5.56151080 8.50413110
4.25137200 7.14400290 3.18315650
6.60488800 6.81155560 2.64060510
5.90242340 7.02143050 4.96610950
3.40378370 6.77346860 5.98840990
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1348
Maximum index for augmentation-charges 4062 (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) : 0.3667491E+03 (-0.1429512E+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 = 858.40041496
-Hartree energ DENC = -2653.05075355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82382676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00343086
eigenvalues EBANDS = -271.15262541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.74911161 eV
energy without entropy = 366.74568075 energy(sigma->0) = 366.74796799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3649701E+03 (-0.3536537E+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 = 858.40041496
-Hartree energ DENC = -2653.05075355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82382676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00971970
eigenvalues EBANDS = -636.12898877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.77903709 eV
energy without entropy = 1.76931739 energy(sigma->0) = 1.77579719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9754669E+02 (-0.9721102E+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 = 858.40041496
-Hartree energ DENC = -2653.05075355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82382676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02020748
eigenvalues EBANDS = -733.68616367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.76765004 eV
energy without entropy = -95.78785751 energy(sigma->0) = -95.77438586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4464215E+01 (-0.4454002E+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 = 858.40041496
-Hartree energ DENC = -2653.05075355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82382676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02679551
eigenvalues EBANDS = -738.15696713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23186546 eV
energy without entropy = -100.25866097 energy(sigma->0) = -100.24079730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8708636E-01 (-0.8705930E-01)
number of electron 50.0000057 magnetization
augmentation part 2.6732224 magnetization
Broyden mixing:
rms(total) = 0.22210E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2653.05075355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82382676
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02640165
eigenvalues EBANDS = -738.24365962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31895181 eV
energy without entropy = -100.34535346 energy(sigma->0) = -100.32775236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8645222E+01 (-0.3108311E+01)
number of electron 50.0000051 magnetization
augmentation part 2.1096665 magnetization
Broyden mixing:
rms(total) = 0.11709E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1645
1.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2756.27530352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59699164
PAW double counting = 3102.33835889 -3040.75547574
entropy T*S EENTRO = 0.02307876
eigenvalues EBANDS = -631.63694626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67373009 eV
energy without entropy = -91.69680885 energy(sigma->0) = -91.68142301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8127932E+00 (-0.1838241E+00)
number of electron 50.0000050 magnetization
augmentation part 2.0217443 magnetization
Broyden mixing:
rms(total) = 0.48462E+00 rms(broyden)= 0.48455E+00
rms(prec ) = 0.59117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.1452 1.3681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2782.44394115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68309270
PAW double counting = 4726.54349115 -4665.06917686
entropy T*S EENTRO = 0.02157927
eigenvalues EBANDS = -606.63154813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86093687 eV
energy without entropy = -90.88251614 energy(sigma->0) = -90.86812996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3811498E+00 (-0.5531703E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0455240 magnetization
Broyden mixing:
rms(total) = 0.16994E+00 rms(broyden)= 0.16992E+00
rms(prec ) = 0.23113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2026 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2797.22043077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90766249
PAW double counting = 5429.87773294 -5368.40316109
entropy T*S EENTRO = 0.02059761
eigenvalues EBANDS = -592.69775437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47978704 eV
energy without entropy = -90.50038465 energy(sigma->0) = -90.48665291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8720539E-01 (-0.1375261E-01)
number of electron 50.0000050 magnetization
augmentation part 2.0488070 magnetization
Broyden mixing:
rms(total) = 0.43031E-01 rms(broyden)= 0.43008E-01
rms(prec ) = 0.85519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5329
2.3932 1.1047 1.1047 1.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2813.35315328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95092720
PAW double counting = 5743.01333300 -5681.59525415
entropy T*S EENTRO = 0.02016942
eigenvalues EBANDS = -577.46417000
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39258165 eV
energy without entropy = -90.41275108 energy(sigma->0) = -90.39930479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5489606E-02 (-0.5032688E-02)
number of electron 50.0000050 magnetization
augmentation part 2.0377573 magnetization
Broyden mixing:
rms(total) = 0.33137E-01 rms(broyden)= 0.33123E-01
rms(prec ) = 0.55035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5347
2.2555 2.2555 0.9193 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2822.29539667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32972591
PAW double counting = 5780.37908896 -5718.97611386
entropy T*S EENTRO = 0.01980931
eigenvalues EBANDS = -568.87977185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38709204 eV
energy without entropy = -90.40690136 energy(sigma->0) = -90.39369515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3513985E-02 (-0.7771680E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0406124 magnetization
Broyden mixing:
rms(total) = 0.12889E-01 rms(broyden)= 0.12887E-01
rms(prec ) = 0.32041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
2.6656 1.9695 1.0453 1.1458 1.2244 1.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2822.82999120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25683097
PAW double counting = 5724.77731035 -5663.33981580
entropy T*S EENTRO = 0.01974124
eigenvalues EBANDS = -568.31024774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39060603 eV
energy without entropy = -90.41034727 energy(sigma->0) = -90.39718644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3180333E-02 (-0.7538107E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0448720 magnetization
Broyden mixing:
rms(total) = 0.13930E-01 rms(broyden)= 0.13920E-01
rms(prec ) = 0.24285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.6290 2.6290 0.9649 1.1363 1.1363 1.0503 1.0503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2825.33433577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33212050
PAW double counting = 5725.03104881 -5663.58080228
entropy T*S EENTRO = 0.01948552
eigenvalues EBANDS = -565.89686930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39378636 eV
energy without entropy = -90.41327189 energy(sigma->0) = -90.40028154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2452121E-02 (-0.2038182E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0429088 magnetization
Broyden mixing:
rms(total) = 0.82050E-02 rms(broyden)= 0.82029E-02
rms(prec ) = 0.15401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
3.3053 2.5339 2.0298 0.9296 1.0862 1.0862 1.0646 1.0646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2826.28365225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32488135
PAW double counting = 5707.77500774 -5646.32306059
entropy T*S EENTRO = 0.01946961
eigenvalues EBANDS = -564.94445049
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39623848 eV
energy without entropy = -90.41570810 energy(sigma->0) = -90.40272835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3198626E-02 (-0.1454760E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0414858 magnetization
Broyden mixing:
rms(total) = 0.70843E-02 rms(broyden)= 0.70816E-02
rms(prec ) = 0.10460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6935
4.2731 2.4253 2.4253 1.1470 1.1470 1.0590 0.8878 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2827.81569132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36581308
PAW double counting = 5718.64879349 -5657.19720313
entropy T*S EENTRO = 0.01934464
eigenvalues EBANDS = -563.45606003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39943711 eV
energy without entropy = -90.41878175 energy(sigma->0) = -90.40588532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1881534E-02 (-0.3343117E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0405915 magnetization
Broyden mixing:
rms(total) = 0.55174E-02 rms(broyden)= 0.55165E-02
rms(prec ) = 0.78627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7698
5.0978 2.6670 2.3774 1.4228 1.0541 1.0541 1.0760 1.0760 0.9367 0.9367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.32604820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37900903
PAW double counting = 5721.94439012 -5660.49500680
entropy T*S EENTRO = 0.01929139
eigenvalues EBANDS = -562.95852033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40131864 eV
energy without entropy = -90.42061003 energy(sigma->0) = -90.40774911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1509761E-02 (-0.1090059E-03)
number of electron 50.0000050 magnetization
augmentation part 2.0429735 magnetization
Broyden mixing:
rms(total) = 0.39644E-02 rms(broyden)= 0.39586E-02
rms(prec ) = 0.54529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
5.8779 2.8210 2.5846 1.7620 1.0150 1.0150 1.1290 1.1290 1.0210 0.9706
0.8622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.19754327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35979245
PAW double counting = 5714.70367096 -5653.24914515
entropy T*S EENTRO = 0.01929377
eigenvalues EBANDS = -563.07446332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40282840 eV
energy without entropy = -90.42212217 energy(sigma->0) = -90.40925966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7276000E-03 (-0.1455385E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0427842 magnetization
Broyden mixing:
rms(total) = 0.29757E-02 rms(broyden)= 0.29755E-02
rms(prec ) = 0.37271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8367
6.2367 2.9580 2.3822 2.1712 1.0361 1.0361 1.1664 1.1664 1.0014 1.0014
0.9420 0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.28033317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36088229
PAW double counting = 5717.15050348 -5655.69719924
entropy T*S EENTRO = 0.01930761
eigenvalues EBANDS = -562.99228313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40355600 eV
energy without entropy = -90.42286362 energy(sigma->0) = -90.40999188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3263018E-03 (-0.1060399E-04)
number of electron 50.0000050 magnetization
augmentation part 2.0425541 magnetization
Broyden mixing:
rms(total) = 0.10783E-02 rms(broyden)= 0.10768E-02
rms(prec ) = 0.14613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9415
7.0342 3.4787 2.4002 2.4002 1.6194 1.0562 1.0562 1.1835 1.1835 1.0256
1.0256 0.8883 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.23088464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35707532
PAW double counting = 5717.93772955 -5656.48401603
entropy T*S EENTRO = 0.01929114
eigenvalues EBANDS = -563.03864381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40388231 eV
energy without entropy = -90.42317345 energy(sigma->0) = -90.41031269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1678886E-03 (-0.4540218E-05)
number of electron 50.0000050 magnetization
augmentation part 2.0420292 magnetization
Broyden mixing:
rms(total) = 0.76382E-03 rms(broyden)= 0.76277E-03
rms(prec ) = 0.97604E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9295
7.2564 3.9857 2.6300 2.2228 1.6193 1.0580 1.0580 1.1593 1.1593 1.1094
1.1094 0.9673 0.8525 0.8261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.27970703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36050953
PAW double counting = 5720.54085419 -5659.08801544
entropy T*S EENTRO = 0.01927755
eigenvalues EBANDS = -562.99253515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40405019 eV
energy without entropy = -90.42332774 energy(sigma->0) = -90.41047604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2930341E-04 (-0.4083033E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0420669 magnetization
Broyden mixing:
rms(total) = 0.64060E-03 rms(broyden)= 0.64052E-03
rms(prec ) = 0.80047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9386
7.5218 4.0669 2.5523 2.1367 2.0174 1.0741 1.0741 1.2907 1.2907 1.2074
1.2074 1.0155 0.9268 0.8485 0.8485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.26736969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35975459
PAW double counting = 5719.96807275 -5658.51512175
entropy T*S EENTRO = 0.01929131
eigenvalues EBANDS = -563.00427286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40407950 eV
energy without entropy = -90.42337081 energy(sigma->0) = -90.41050994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4682042E-04 (-0.8785107E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0421285 magnetization
Broyden mixing:
rms(total) = 0.42355E-03 rms(broyden)= 0.42340E-03
rms(prec ) = 0.54547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9491
7.6542 4.3663 2.7827 2.7827 2.1349 1.5505 1.0618 1.0618 1.0579 1.0579
1.0872 1.0872 0.8979 0.8498 0.8760 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.25386379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35943057
PAW double counting = 5718.78093575 -5657.32793646
entropy T*S EENTRO = 0.01930243
eigenvalues EBANDS = -563.01756096
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40412632 eV
energy without entropy = -90.42342875 energy(sigma->0) = -90.41056046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9620153E-05 (-0.4934957E-06)
number of electron 50.0000050 magnetization
augmentation part 2.0421285 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.40041496
-Hartree energ DENC = -2828.24529473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35901052
PAW double counting = 5718.49226891 -5657.03912357
entropy T*S EENTRO = 0.01929353
eigenvalues EBANDS = -563.02585676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40413594 eV
energy without entropy = -90.42342947 energy(sigma->0) = -90.41056711
--------------------------------------------------------------------------------------------------------
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 -79.6849 2 -79.6892 3 -79.6174 4 -79.6438 5 -93.0855
6 -93.1139 7 -92.9768 8 -92.8414 9 -39.6427 10 -39.6135
11 -39.6341 12 -39.6340 13 -39.5614 14 -39.6413 15 -39.8060
16 -39.7766 17 -39.8357 18 -44.0187
E-fermi : -5.7870 XC(G=0): -2.6677 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2014 2.00000
2 -24.0051 2.00000
3 -23.6623 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
13.681 -16.763 -0.037 -0.015 0.006 0.046 0.018 -0.008
-16.763 20.569 0.047 0.019 -0.008 -0.059 -0.024 0.010
-0.037 0.047 -10.249 0.024 -0.045 12.659 -0.032 0.059
-0.015 0.019 0.024 -10.258 0.068 -0.032 12.673 -0.091
0.006 -0.008 -0.045 0.068 -10.333 0.059 -0.091 12.772
0.046 -0.059 12.659 -0.032 0.059 -15.556 0.043 -0.080
0.018 -0.024 -0.032 12.673 -0.091 0.043 -15.574 0.122
-0.008 0.010 0.059 -0.091 12.772 -0.080 0.122 -15.707
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.127 0.051 -0.022 0.051 0.021 -0.009
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0.127 0.119 2.279 -0.046 0.089 0.284 -0.032 0.061
0.051 0.047 -0.046 2.310 -0.138 -0.032 0.300 -0.093
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-0.009 -0.004 0.061 -0.093 0.399 0.017 -0.026 0.073
------------------------ 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 -28.75433 916.76422 -29.61157 -7.76874 -148.26609 -598.59583
Hartree 724.08914 1347.41622 756.75333 -39.57924 -87.18158 -430.31262
E(xc) -204.19939 -203.46233 -204.35935 0.18301 -0.14903 -0.29962
Local -1275.53854 -2816.38858 -1320.47628 60.06012 228.73650 1016.26491
n-local 16.75065 16.60280 16.06497 0.17706 -0.35975 -0.27030
augment 7.26537 6.37768 8.12212 -0.78048 0.34187 0.45298
Kinetic 749.80906 722.03316 762.84420 -12.22868 6.93661 12.56765
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0449754 -3.1237816 -3.1295311 0.0630508 0.0585251 -0.1928339
in kB -4.8785905 -5.0048520 -5.0140638 0.1010185 0.0937676 -0.3089542
external PRESSURE = -4.9658355 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
-----------------------------------------------------------------------------------------------
-.433E+02 0.167E+03 0.505E+02 0.459E+02 -.182E+03 -.565E+02 -.253E+01 0.151E+02 0.594E+01 -.460E-04 -.136E-03 0.503E-03
-.151E+02 -.403E+02 0.127E+03 -.705E+00 0.358E+02 -.138E+03 0.158E+02 0.454E+01 0.104E+02 0.821E-03 0.400E-03 -.102E-03
0.167E+02 0.653E+02 -.160E+03 -.541E+01 -.695E+02 0.175E+03 -.113E+02 0.429E+01 -.152E+02 0.866E-05 -.605E-03 0.252E-03
0.105E+03 -.142E+03 0.515E+02 -.133E+03 0.137E+03 -.747E+02 0.285E+02 0.510E+01 0.231E+02 -.700E-03 0.597E-03 -.152E-03
0.999E+02 0.143E+03 -.214E+01 -.103E+03 -.145E+03 0.191E+01 0.260E+01 0.236E+01 0.226E+00 -.107E-02 -.316E-03 0.101E-02
-.158E+03 0.602E+02 0.321E+02 0.162E+03 -.610E+02 -.320E+02 -.383E+01 0.776E+00 0.764E-02 0.123E-02 0.193E-03 -.158E-03
0.867E+02 -.469E+02 -.141E+03 -.885E+02 0.488E+02 0.144E+03 0.178E+01 -.184E+01 -.245E+01 -.871E-04 0.485E-03 -.480E-03
-.454E+02 -.142E+03 0.473E+02 0.459E+02 0.146E+03 -.475E+02 -.449E+00 -.319E+01 0.213E+00 0.707E-04 0.584E-03 -.461E-04
0.534E+01 0.448E+02 -.232E+02 -.512E+01 -.476E+02 0.248E+02 -.209E+00 0.275E+01 -.159E+01 -.901E-04 -.997E-04 0.899E-04
0.441E+02 0.163E+02 0.266E+02 -.466E+02 -.163E+02 -.285E+02 0.250E+01 -.344E-01 0.190E+01 -.950E-04 -.568E-04 0.957E-04
-.301E+02 0.277E+02 0.355E+02 0.314E+02 -.294E+02 -.379E+02 -.129E+01 0.169E+01 0.239E+01 0.930E-04 -.744E-04 -.583E-04
-.441E+02 -.219E+00 -.273E+02 0.462E+02 0.807E+00 0.296E+02 -.206E+01 -.588E+00 -.228E+01 0.102E-03 -.900E-05 0.594E-04
0.488E+02 -.430E+00 -.181E+02 -.520E+02 0.540E-01 0.185E+02 0.316E+01 0.318E+00 -.324E+00 -.659E-04 0.133E-04 0.477E-05
-.947E+01 -.188E+02 -.452E+02 0.109E+02 0.198E+02 0.478E+02 -.141E+01 -.102E+01 -.263E+01 0.324E-05 0.689E-04 0.574E-04
0.241E+02 -.290E+02 0.222E+02 -.268E+02 0.303E+02 -.232E+02 0.269E+01 -.136E+01 0.924E+00 0.731E-05 0.826E-04 -.154E-05
-.303E+02 -.196E+02 0.283E+02 0.326E+02 0.203E+02 -.303E+02 -.226E+01 -.658E+00 0.203E+01 0.392E-05 0.703E-04 -.339E-04
-.213E+02 -.284E+02 -.249E+02 0.221E+02 0.295E+02 0.276E+02 -.820E+00 -.107E+01 -.271E+01 -.670E-05 0.855E-04 0.439E-04
-.573E+02 -.774E+02 0.186E+00 0.637E+02 0.830E+02 -.597E+00 -.623E+01 -.557E+01 0.480E+00 -.529E-03 -.319E-03 0.458E-04
-----------------------------------------------------------------------------------------------
-.246E+02 -.216E+02 -.204E+02 -.355E-13 -.114E-12 -.367E-13 0.246E+02 0.216E+02 0.204E+02 -.346E-03 0.965E-03 0.113E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63610 2.54415 4.90833 0.031769 0.015514 -0.061188
5.28905 4.86593 3.69627 0.018338 -0.012199 -0.015547
3.18620 3.60921 6.92419 -0.046390 0.085736 0.016908
2.67022 6.14304 6.01980 -0.087326 0.027456 -0.028583
3.28421 2.39681 5.82212 -0.027622 -0.014169 0.001567
5.85882 3.44731 4.29714 -0.019380 -0.028964 0.022356
2.50457 5.07210 7.26708 0.004308 -0.028407 -0.031114
5.51942 6.49587 3.61510 0.046375 -0.037420 0.009856
3.38244 1.11048 6.56046 0.007400 0.000637 0.011597
2.09286 2.41603 4.92443 0.021274 0.016750 0.011394
6.46213 2.66498 3.18743 0.011628 0.010136 0.007999
6.84161 3.73600 5.38349 -0.008189 0.000857 -0.025331
1.03601 4.91130 7.42233 0.008787 -0.057231 0.031349
3.17475 5.56151 8.50413 -0.012506 0.020247 -0.017409
4.25137 7.14400 3.18316 -0.030672 -0.014169 -0.009394
6.60489 6.81156 2.64061 -0.005656 0.020322 0.022408
5.90242 7.02143 4.96611 -0.019624 0.008173 -0.015168
3.40378 6.77347 5.98841 0.107485 -0.013267 0.068299
-----------------------------------------------------------------------------------
total drift: 0.030074 -0.018852 0.006309
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4041359389 eV
energy without entropy= -90.4234294664 energy(sigma->0) = -90.41056711
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.005 4.219
2 1.234 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.951 0.010 4.204
5 0.671 0.958 0.309 1.938
6 0.670 0.957 0.309 1.936
7 0.674 0.959 0.298 1.932
8 0.687 0.979 0.203 1.869
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 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.066
User time (sec): 159.174
System time (sec): 0.892
Elapsed time (sec): 160.226
Maximum memory used (kb): 889788.
Average memory used (kb): N/A
Minor page faults: 173987
Major page faults: 0
Voluntary context switches: 2602