./iterations/neb0_image03_iter58_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 2024.09.29 23:10:54
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 0.468 0.230 0.480- 5 1.65 6 1.65
2 0.531 0.476 0.386- 6 1.63 8 1.66
3 0.331 0.372 0.664- 5 1.64 7 1.64
4 0.315 0.620 0.584- 18 0.97 7 1.65
5 0.330 0.239 0.569- 9 1.49 10 1.50 3 1.64 1 1.65
6 0.591 0.331 0.434- 11 1.49 12 1.50 2 1.63 1 1.65
7 0.273 0.519 0.708- 14 1.48 13 1.49 3 1.64 4 1.65
8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.49 2 1.66
9 0.328 0.120 0.659- 5 1.49
10 0.213 0.240 0.477- 5 1.50
11 0.659 0.265 0.320- 6 1.49
12 0.685 0.351 0.550- 6 1.50
13 0.124 0.515 0.720- 7 1.49
14 0.339 0.561 0.834- 7 1.48
15 0.390 0.694 0.375- 8 1.49
16 0.605 0.691 0.274- 8 1.48
17 0.590 0.691 0.516- 8 1.49
18 0.311 0.716 0.591- 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)
0.468305480 0.230428820 0.479775320
0.531382330 0.475762320 0.386303770
0.330968310 0.372233230 0.664194330
0.315049640 0.619828310 0.584404900
0.330268920 0.238812690 0.569118590
0.590983800 0.331370820 0.434453060
0.272626020 0.519151420 0.707804590
0.527541270 0.641265420 0.390010670
0.328344700 0.120399890 0.659475760
0.212592720 0.240251730 0.476575250
0.659038640 0.265287090 0.319643590
0.684684580 0.350821180 0.549766980
0.124281000 0.514916300 0.720157920
0.338715750 0.560567000 0.834118120
0.389537180 0.694052410 0.374621180
0.604716800 0.690627070 0.273939620
0.590145170 0.690643510 0.515801830
0.310903800 0.716098760 0.590892480
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)
0.46830548 0.23042882 0.47977532
0.53138233 0.47576232 0.38630377
0.33096831 0.37223323 0.66419433
0.31504964 0.61982831 0.58440490
0.33026892 0.23881269 0.56911859
0.59098380 0.33137082 0.43445306
0.27262602 0.51915142 0.70780459
0.52754127 0.64126542 0.39001067
0.32834470 0.12039989 0.65947576
0.21259272 0.24025173 0.47657525
0.65903864 0.26528709 0.31964359
0.68468458 0.35082118 0.54976698
0.12428100 0.51491630 0.72015792
0.33871575 0.56056700 0.83411812
0.38953718 0.69405241 0.37462118
0.60471680 0.69062707 0.27393962
0.59014517 0.69064351 0.51580183
0.31090380 0.71609876 0.59089248
position of ions in cartesian coordinates (Angst):
4.68305480 2.30428820 4.79775320
5.31382330 4.75762320 3.86303770
3.30968310 3.72233230 6.64194330
3.15049640 6.19828310 5.84404900
3.30268920 2.38812690 5.69118590
5.90983800 3.31370820 4.34453060
2.72626020 5.19151420 7.07804590
5.27541270 6.41265420 3.90010670
3.28344700 1.20399890 6.59475760
2.12592720 2.40251730 4.76575250
6.59038640 2.65287090 3.19643590
6.84684580 3.50821180 5.49766980
1.24281000 5.14916300 7.20157920
3.38715750 5.60567000 8.34118120
3.89537180 6.94052410 3.74621180
6.04716800 6.90627070 2.73939620
5.90145170 6.90643510 5.15801830
3.10903800 7.16098760 5.90892480
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4055 (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) : 0.3678099E+03 (-0.1432084E+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 = 983.26736276
-Hartree energ DENC = -2776.87762264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00749757
eigenvalues EBANDS = -271.33925454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.80992196 eV
energy without entropy = 367.81741952 energy(sigma->0) = 367.81242115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3639056E+03 (-0.3506617E+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 = 983.26736276
-Hartree energ DENC = -2776.87762264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144973
eigenvalues EBANDS = -635.25378531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.90433848 eV
energy without entropy = 3.90288875 energy(sigma->0) = 3.90385524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9926245E+02 (-0.9893111E+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 = 983.26736276
-Hartree energ DENC = -2776.87762264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02002076
eigenvalues EBANDS = -734.53480885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.35811403 eV
energy without entropy = -95.37813478 energy(sigma->0) = -95.36478761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4715229E+01 (-0.4705037E+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 = 983.26736276
-Hartree energ DENC = -2776.87762264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02692840
eigenvalues EBANDS = -739.25694519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07334272 eV
energy without entropy = -100.10027113 energy(sigma->0) = -100.08231886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9250637E-01 (-0.9246501E-01)
number of electron 50.0000039 magnetization
augmentation part 2.6734514 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22205E+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 = 983.26736276
-Hartree energ DENC = -2776.87762264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04211595
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02636586
eigenvalues EBANDS = -739.34888902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16584909 eV
energy without entropy = -100.19221496 energy(sigma->0) = -100.17463771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8597381E+01 (-0.3070338E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1161362 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11628E+01
rms(prec ) = 0.12997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2880.04665457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.73458120
PAW double counting = 3102.51632080 -3040.93302952
entropy T*S EENTRO = 0.02671667
eigenvalues EBANDS = -632.76891659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56846806 eV
energy without entropy = -91.59518474 energy(sigma->0) = -91.57737362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8434845E+00 (-0.1863773E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0259656 magnetization
Broyden mixing:
rms(total) = 0.48338E+00 rms(broyden)= 0.48331E+00
rms(prec ) = 0.59326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2699
1.1470 1.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2907.19817181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85076981
PAW double counting = 4729.88805904 -4668.42983241
entropy T*S EENTRO = 0.02645425
eigenvalues EBANDS = -606.76477641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72498358 eV
energy without entropy = -90.75143783 energy(sigma->0) = -90.73380167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4051364E+00 (-0.5722878E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0497738 magnetization
Broyden mixing:
rms(total) = 0.16534E+00 rms(broyden)= 0.16533E+00
rms(prec ) = 0.23126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.1924 1.1060 1.1060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2922.54354236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08783051
PAW double counting = 5445.30904847 -5383.85145388
entropy T*S EENTRO = 0.02502895
eigenvalues EBANDS = -592.24927285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31984721 eV
energy without entropy = -90.34487616 energy(sigma->0) = -90.32819019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9564123E-01 (-0.1439175E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0528339 magnetization
Broyden mixing:
rms(total) = 0.43666E-01 rms(broyden)= 0.43640E-01
rms(prec ) = 0.90841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5135
2.3661 1.1109 1.1109 1.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2939.00429610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11694469
PAW double counting = 5740.97941135 -5679.57766267
entropy T*S EENTRO = 0.02435939
eigenvalues EBANDS = -576.66547661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22420598 eV
energy without entropy = -90.24856537 energy(sigma->0) = -90.23232578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8248561E-02 (-0.4815621E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0417121 magnetization
Broyden mixing:
rms(total) = 0.32831E-01 rms(broyden)= 0.32816E-01
rms(prec ) = 0.57484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
2.3618 2.3618 0.9283 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2948.34049433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49788003
PAW double counting = 5774.68230495 -5713.29370043
entropy T*S EENTRO = 0.02368998
eigenvalues EBANDS = -567.68815157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21595742 eV
energy without entropy = -90.23964741 energy(sigma->0) = -90.22385408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3807066E-02 (-0.8012344E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0455682 magnetization
Broyden mixing:
rms(total) = 0.12253E-01 rms(broyden)= 0.12249E-01
rms(prec ) = 0.31670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5783
2.6934 2.1753 0.9714 1.2494 1.1902 1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2949.86404660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44931056
PAW double counting = 5715.46560391 -5654.03710013
entropy T*S EENTRO = 0.02382359
eigenvalues EBANDS = -566.15986976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21976449 eV
energy without entropy = -90.24358807 energy(sigma->0) = -90.22770568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3144386E-02 (-0.5171909E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0483318 magnetization
Broyden mixing:
rms(total) = 0.12927E-01 rms(broyden)= 0.12921E-01
rms(prec ) = 0.23448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5383
2.7274 2.6031 0.9638 1.1633 1.1633 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2952.40553968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52131866
PAW double counting = 5715.92273712 -5654.48356918
entropy T*S EENTRO = 0.02363890
eigenvalues EBANDS = -563.70400866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22290887 eV
energy without entropy = -90.24654778 energy(sigma->0) = -90.23078851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3021035E-02 (-0.1605584E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0464660 magnetization
Broyden mixing:
rms(total) = 0.70491E-02 rms(broyden)= 0.70468E-02
rms(prec ) = 0.14838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
3.7188 2.4374 2.2340 0.9341 1.0933 1.0933 1.0414 1.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2953.33054296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51681099
PAW double counting = 5705.13387496 -5643.69306105
entropy T*S EENTRO = 0.02277404
eigenvalues EBANDS = -562.77829984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22592991 eV
energy without entropy = -90.24870395 energy(sigma->0) = -90.23352126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3489433E-02 (-0.1193632E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0455826 magnetization
Broyden mixing:
rms(total) = 0.52394E-02 rms(broyden)= 0.52375E-02
rms(prec ) = 0.88632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7165
4.4307 2.4586 2.4108 1.1522 1.1522 1.0808 0.8827 0.9402 0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2954.85585148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55327288
PAW double counting = 5714.59671777 -5653.15478271
entropy T*S EENTRO = 0.02192340
eigenvalues EBANDS = -561.29321315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.22941934 eV
energy without entropy = -90.25134274 energy(sigma->0) = -90.23672714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2446097E-02 (-0.3605992E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0451498 magnetization
Broyden mixing:
rms(total) = 0.37750E-02 rms(broyden)= 0.37739E-02
rms(prec ) = 0.60683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7955
5.2552 2.6970 2.1494 1.5958 1.0493 1.0493 1.1353 1.1353 0.9930 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.18082099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55451909
PAW double counting = 5714.14397888 -5652.70417253
entropy T*S EENTRO = 0.02146891
eigenvalues EBANDS = -560.96935275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23186544 eV
energy without entropy = -90.25333435 energy(sigma->0) = -90.23902174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1543292E-02 (-0.5180262E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0467934 magnetization
Broyden mixing:
rms(total) = 0.29936E-02 rms(broyden)= 0.29905E-02
rms(prec ) = 0.44478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
6.0845 2.8958 2.5107 1.7490 1.0293 1.0293 1.1387 1.1387 1.1741 0.9181
0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.04106633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53696856
PAW double counting = 5709.35011291 -5647.90682090
entropy T*S EENTRO = 0.02120634
eigenvalues EBANDS = -561.09632327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23340873 eV
energy without entropy = -90.25461507 energy(sigma->0) = -90.24047751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.7301613E-03 (-0.1019743E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0464309 magnetization
Broyden mixing:
rms(total) = 0.19012E-02 rms(broyden)= 0.19002E-02
rms(prec ) = 0.27152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8325
6.2433 2.8951 2.3803 1.9103 1.0870 1.0870 1.1884 1.1884 1.1191 1.1191
0.8986 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.19399444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54284613
PAW double counting = 5713.26850036 -5651.82687671
entropy T*S EENTRO = 0.02077060
eigenvalues EBANDS = -560.94789878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23413889 eV
energy without entropy = -90.25490949 energy(sigma->0) = -90.24106243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3531483E-03 (-0.1161022E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0460914 magnetization
Broyden mixing:
rms(total) = 0.75705E-03 rms(broyden)= 0.75456E-03
rms(prec ) = 0.14755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
7.3507 3.9554 2.5724 2.2042 1.4560 1.0751 1.0751 1.1210 1.1210 1.0319
1.0319 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.15401854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54038972
PAW double counting = 5713.79324305 -5652.35142287
entropy T*S EENTRO = 0.02037019
eigenvalues EBANDS = -560.98556755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23449204 eV
energy without entropy = -90.25486223 energy(sigma->0) = -90.24128211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 519
total energy-change (2. order) :-0.1498536E-03 (-0.2064953E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0460975 magnetization
Broyden mixing:
rms(total) = 0.54554E-03 rms(broyden)= 0.54477E-03
rms(prec ) = 0.11409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9895
7.6314 4.2138 2.5861 2.2770 1.7330 1.1459 1.1459 1.1222 1.1222 1.0954
1.0954 0.9398 0.8722 0.8722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.14768532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53993291
PAW double counting = 5714.33239174 -5652.89057297
entropy T*S EENTRO = 0.02014450
eigenvalues EBANDS = -560.99136670
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23464189 eV
energy without entropy = -90.25478640 energy(sigma->0) = -90.24135673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7050548E-04 (-0.1353213E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0461641 magnetization
Broyden mixing:
rms(total) = 0.42377E-03 rms(broyden)= 0.42282E-03
rms(prec ) = 0.91759E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1041
8.4204 4.8431 2.9123 2.6568 2.0012 1.5888 1.0882 1.0882 1.1012 1.1012
1.0455 1.0455 0.9226 0.8953 0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.12543353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53913806
PAW double counting = 5713.69645242 -5652.25436286
entropy T*S EENTRO = 0.01991748
eigenvalues EBANDS = -561.01293793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23471240 eV
energy without entropy = -90.25462988 energy(sigma->0) = -90.24135156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.2731576E-04 (-0.2245286E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0462427 magnetization
Broyden mixing:
rms(total) = 0.93915E-03 rms(broyden)= 0.93812E-03
rms(prec ) = 0.12945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0788
8.6955 5.1101 3.0174 2.6983 1.9891 1.7479 1.0856 1.0856 1.1145 1.1145
1.0135 1.0135 0.9237 0.9237 0.8643 0.8643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.10453382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53850580
PAW double counting = 5713.05700863 -5651.61481139
entropy T*S EENTRO = 0.01956494
eigenvalues EBANDS = -561.03298782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23473972 eV
energy without entropy = -90.25430465 energy(sigma->0) = -90.24126136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4602331E-05 (-0.2699573E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0462427 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 983.26736276
-Hartree energ DENC = -2955.11443473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53897047
PAW double counting = 5713.42573558 -5651.98366856
entropy T*S EENTRO = 0.01923501
eigenvalues EBANDS = -561.02308683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23473511 eV
energy without entropy = -90.25397012 energy(sigma->0) = -90.24114678
--------------------------------------------------------------------------------------------------------
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 -79.5905 2 -79.5088 3 -79.7378 4 -79.7636 5 -93.1351
6 -93.0201 7 -93.0803 8 -92.4957 9 -39.6585 10 -39.6526
11 -39.5476 12 -39.5413 13 -39.6368 14 -39.6738 15 -39.4370
16 -39.3485 17 -39.5342 18 -44.2002
E-fermi : -5.6667 XC(G=0): -2.6255 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3528 2.00000
2 -23.9703 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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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
13.662 -16.738 -0.050 -0.021 0.008 0.063 0.027 -0.011
-16.738 20.538 0.064 0.027 -0.011 -0.081 -0.034 0.013
-0.050 0.064 -10.239 0.012 -0.037 12.646 -0.016 0.050
-0.021 0.027 0.012 -10.234 0.060 -0.016 12.640 -0.081
0.008 -0.011 -0.037 0.060 -10.318 0.050 -0.081 12.752
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0.027 -0.034 -0.016 12.640 -0.081 0.022 -15.530 0.109
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total augmentation occupancy for first ion, spin component: 1
2.996 0.565 0.175 0.073 -0.029 0.071 0.030 -0.012
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0.175 0.165 2.275 -0.026 0.072 0.289 -0.017 0.051
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-0.012 -0.005 0.051 -0.083 0.398 0.015 -0.023 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 -78.19111 1186.38654 -124.93017 -69.30851 -57.87175 -651.79359
Hartree 711.64915 1548.94276 694.54399 -50.16951 -40.63725 -467.93553
E(xc) -204.54243 -203.31697 -204.52923 -0.02396 -0.03430 -0.41521
Local -1228.27878 -3269.36561 -1166.28264 117.08653 98.89644 1106.64704
n-local 16.66702 15.85597 16.24889 -0.45634 -0.11262 0.27639
augment 8.13198 5.51994 8.20218 0.15660 -0.02994 0.49766
Kinetic 764.12194 705.41658 767.33110 3.33063 -0.74701 11.61757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9091711 -3.0277393 -1.8828238 0.6154213 -0.5364347 -1.1056590
in kB -4.6610079 -4.8509753 -3.0166175 0.9860140 -0.8594636 -1.7714617
external PRESSURE = -4.1762003 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.197E+03 0.633E+02 0.458E+02 -.218E+03 -.721E+02 -.343E+01 0.207E+02 0.881E+01 -.169E-02 0.462E-04 0.103E-02
-.486E+02 -.403E+02 0.138E+03 0.377E+02 0.371E+02 -.149E+03 0.109E+02 0.328E+01 0.107E+02 -.108E-02 0.329E-02 0.261E-02
0.335E+02 0.618E+02 -.153E+03 -.215E+02 -.646E+02 0.164E+03 -.121E+02 0.294E+01 -.102E+02 -.217E-02 0.403E-02 0.302E-02
0.618E+02 -.133E+03 0.290E+02 -.521E+02 0.112E+03 -.563E+02 -.974E+01 0.208E+02 0.273E+02 -.294E-02 -.283E-03 0.388E-02
0.117E+03 0.139E+03 -.961E+01 -.119E+03 -.141E+03 0.960E+01 0.232E+01 0.215E+01 -.594E-01 -.213E-03 0.174E-02 0.123E-02
-.169E+03 0.619E+02 0.324E+02 0.172E+03 -.624E+02 -.325E+02 -.357E+01 0.446E+00 0.679E-01 -.122E-02 -.246E-02 0.215E-02
0.100E+03 -.519E+02 -.154E+03 -.102E+03 0.540E+02 0.156E+03 0.167E+01 -.215E+01 -.236E+01 -.121E-02 0.152E-02 0.244E-02
-.426E+02 -.144E+03 0.529E+02 0.432E+02 0.148E+03 -.538E+02 -.699E+00 -.474E+01 0.894E+00 -.208E-02 0.421E-02 0.778E-03
0.101E+02 0.420E+02 -.287E+02 -.101E+02 -.445E+02 0.305E+02 0.222E-01 0.249E+01 -.193E+01 -.175E-03 -.519E-04 0.283E-03
0.451E+02 0.155E+02 0.268E+02 -.475E+02 -.154E+02 -.286E+02 0.244E+01 -.255E-01 0.194E+01 -.855E-04 0.318E-03 0.246E-03
-.330E+02 0.240E+02 0.368E+02 0.344E+02 -.254E+02 -.392E+02 -.144E+01 0.141E+01 0.245E+01 -.129E-03 0.530E-04 -.677E-04
-.447E+02 0.270E+01 -.291E+02 0.466E+02 -.230E+01 0.314E+02 -.194E+01 -.395E+00 -.238E+01 0.194E-04 0.296E-03 0.504E-03
0.497E+02 -.456E+01 -.174E+02 -.528E+02 0.441E+01 0.177E+02 0.314E+01 0.745E-01 -.240E+00 0.459E-03 0.401E-03 0.223E-03
-.909E+01 -.168E+02 -.480E+02 0.105E+02 0.177E+02 0.508E+02 -.144E+01 -.885E+00 -.271E+01 -.395E-03 0.111E-03 -.169E-03
0.260E+02 -.303E+02 0.262E+02 -.288E+02 0.314E+02 -.266E+02 0.295E+01 -.107E+01 0.302E+00 -.356E-03 -.703E-04 0.215E-03
-.237E+02 -.243E+02 0.343E+02 0.256E+02 0.254E+02 -.370E+02 -.162E+01 -.106E+01 0.249E+01 -.317E-03 0.518E-04 -.493E-04
-.301E+02 -.289E+02 -.238E+02 0.314E+02 0.300E+02 0.265E+02 -.130E+01 -.102E+01 -.262E+01 -.399E-03 0.489E-04 0.380E-03
0.133E+02 -.105E+03 -.855E+01 -.137E+02 0.114E+03 0.898E+01 0.272E+00 -.843E+01 -.318E+00 -.318E-03 0.797E-04 0.533E-03
-----------------------------------------------------------------------------------------------
0.136E+02 -.346E+02 -.321E+02 -.462E-13 0.426E-13 0.639E-13 -.136E+02 0.346E+02 0.320E+02 -.143E-01 0.133E-01 0.192E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68305 2.30429 4.79775 -0.004855 0.163106 0.057137
5.31382 4.75762 3.86304 -0.062047 0.109628 -0.003146
3.30968 3.72233 6.64194 -0.122610 0.099783 0.130685
3.15050 6.19828 5.84405 -0.037905 -0.093499 0.018727
3.30269 2.38813 5.69119 0.024520 -0.142548 -0.072033
5.90984 3.31371 4.34453 0.002368 -0.046510 -0.006416
2.72626 5.19151 7.07805 0.025105 -0.109981 -0.030692
5.27541 6.41265 3.90011 -0.039437 -0.133444 -0.079751
3.28345 1.20400 6.59476 -0.030779 -0.018265 -0.059103
2.12593 2.40252 4.76575 0.088648 0.017803 0.095680
6.59039 2.65287 3.19644 -0.017230 0.032294 0.038753
6.84685 3.50821 5.49767 -0.083026 0.001956 -0.074904
1.24281 5.14916 7.20158 -0.021315 -0.070482 0.075512
3.38716 5.60567 8.34118 -0.019312 -0.029780 0.107553
3.89537 6.94052 3.74621 0.081383 -0.011373 -0.171010
6.04717 6.90627 2.73940 0.268540 0.056513 -0.182892
5.90145 6.90644 5.15802 0.022047 0.060026 0.038778
3.10904 7.16099 5.90892 -0.074093 0.114772 0.117125
-----------------------------------------------------------------------------------
total drift: 0.004542 -0.003684 -0.012375
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2347351135 eV
energy without entropy= -90.2539701232 energy(sigma->0) = -90.24114678
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.964 0.005 4.208
2 1.231 2.977 0.005 4.213
3 1.233 2.982 0.005 4.220
4 1.244 2.961 0.010 4.215
5 0.671 0.954 0.306 1.932
6 0.670 0.953 0.306 1.929
7 0.673 0.965 0.304 1.942
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.101
User time (sec): 158.257
System time (sec): 0.844
Elapsed time (sec): 159.217
Maximum memory used (kb): 889460.
Average memory used (kb): N/A
Minor page faults: 172145
Major page faults: 0
Voluntary context switches: 4001