iterations/neb0_image08_iter74_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 23:55:48
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 0.472 0.218 0.489- 5 1.64 6 1.64
2 0.557 0.459 0.402- 6 1.64 8 1.64
3 0.330 0.354 0.675- 7 1.64 5 1.65
4 0.367 0.586 0.544- 7 1.64 8 1.64
5 0.334 0.221 0.578- 9 1.48 10 1.48 1 1.64 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.515 0.675- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.504 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.101 0.665- 5 1.48
10 0.218 0.225 0.485- 5 1.48
11 0.663 0.244 0.324- 6 1.48
12 0.696 0.316 0.559- 6 1.49
13 0.152 0.538 0.665- 7 1.49
14 0.356 0.573 0.800- 7 1.49
15 0.333 0.839 0.416- 18 0.75
16 0.473 0.684 0.333- 8 1.48
17 0.607 0.670 0.539- 8 1.49
18 0.317 0.817 0.486- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471737070 0.217920690 0.488932080
0.556655120 0.458720860 0.401548010
0.330468640 0.353905470 0.675231020
0.367137600 0.585902580 0.543597440
0.334046730 0.221039930 0.578049650
0.602072380 0.307066330 0.443933220
0.298622840 0.515282260 0.674538190
0.503699960 0.604914750 0.453889540
0.330653040 0.101288270 0.664940090
0.218344160 0.225384630 0.485376720
0.663079810 0.244231120 0.324386680
0.696221950 0.316078730 0.558816030
0.151753190 0.537728530 0.665065900
0.355971510 0.572867540 0.799556210
0.333148770 0.839128270 0.415727720
0.472757400 0.683920410 0.332569260
0.606953440 0.670282630 0.539303870
0.316762520 0.816854980 0.485596370
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)
0.47173707 0.21792069 0.48893208
0.55665512 0.45872086 0.40154801
0.33046864 0.35390547 0.67523102
0.36713760 0.58590258 0.54359744
0.33404673 0.22103993 0.57804965
0.60207238 0.30706633 0.44393322
0.29862284 0.51528226 0.67453819
0.50369996 0.60491475 0.45388954
0.33065304 0.10128827 0.66494009
0.21834416 0.22538463 0.48537672
0.66307981 0.24423112 0.32438668
0.69622195 0.31607873 0.55881603
0.15175319 0.53772853 0.66506590
0.35597151 0.57286754 0.79955621
0.33314877 0.83912827 0.41572772
0.47275740 0.68392041 0.33256926
0.60695344 0.67028263 0.53930387
0.31676252 0.81685498 0.48559637
position of ions in cartesian coordinates (Angst):
4.71737070 2.17920690 4.88932080
5.56655120 4.58720860 4.01548010
3.30468640 3.53905470 6.75231020
3.67137600 5.85902580 5.43597440
3.34046730 2.21039930 5.78049650
6.02072380 3.07066330 4.43933220
2.98622840 5.15282260 6.74538190
5.03699960 6.04914750 4.53889540
3.30653040 1.01288270 6.64940090
2.18344160 2.25384630 4.85376720
6.63079810 2.44231120 3.24386680
6.96221950 3.16078730 5.58816030
1.51753190 5.37728530 6.65065900
3.55971510 5.72867540 7.99556210
3.33148770 8.39128270 4.15727720
4.72757400 6.83920410 3.32569260
6.06953440 6.70282630 5.39303870
3.16762520 8.16854980 4.85596370
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4067 (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) : 0.3767307E+03 (-0.1428470E+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 = 1106.33363019
-Hartree energ DENC = -2896.20746753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27043020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00623107
eigenvalues EBANDS = -266.39693369
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.73070823 eV
energy without entropy = 376.72447716 energy(sigma->0) = 376.72863121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3728676E+03 (-0.3593146E+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 = 1106.33363019
-Hartree energ DENC = -2896.20746753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27043020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479615
eigenvalues EBANDS = -639.26311003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.86309698 eV
energy without entropy = 3.85830083 energy(sigma->0) = 3.86149826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1007117E+03 (-0.1003810E+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 = 1106.33363019
-Hartree energ DENC = -2896.20746753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27043020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01540973
eigenvalues EBANDS = -739.98543583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.84861525 eV
energy without entropy = -96.86402497 energy(sigma->0) = -96.85375182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4299501E+01 (-0.4289733E+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 = 1106.33363019
-Hartree energ DENC = -2896.20746753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27043020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02028510
eigenvalues EBANDS = -744.28981251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14811656 eV
energy without entropy = -101.16840166 energy(sigma->0) = -101.15487826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8394342E-01 (-0.8390715E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6992584 magnetization
Broyden mixing:
rms(total) = 0.22781E+01 rms(broyden)= 0.22772E+01
rms(prec ) = 0.27798E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -2896.20746753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.27043020
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01988297
eigenvalues EBANDS = -744.37335380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23205998 eV
energy without entropy = -101.25194295 energy(sigma->0) = -101.23868764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8651477E+01 (-0.3082117E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1322365 magnetization
Broyden mixing:
rms(total) = 0.11931E+01 rms(broyden)= 0.11928E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -2998.30229253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07780512
PAW double counting = 3169.52143549 -3107.91720165
entropy T*S EENTRO = 0.01895999
eigenvalues EBANDS = -638.94807062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58058282 eV
energy without entropy = -92.59954280 energy(sigma->0) = -92.58690281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8729903E+00 (-0.1700946E+00)
number of electron 49.9999967 magnetization
augmentation part 2.0451420 magnetization
Broyden mixing:
rms(total) = 0.48137E+00 rms(broyden)= 0.48131E+00
rms(prec ) = 0.58588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
1.1134 1.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3025.25066480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26513471
PAW double counting = 4909.69028417 -4848.21792842
entropy T*S EENTRO = 0.01657791
eigenvalues EBANDS = -613.17977744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70759249 eV
energy without entropy = -91.72417040 energy(sigma->0) = -91.71311846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3807327E+00 (-0.5545979E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0647059 magnetization
Broyden mixing:
rms(total) = 0.16266E+00 rms(broyden)= 0.16265E+00
rms(prec ) = 0.22265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
2.1925 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3041.09140106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.56335114
PAW double counting = 5688.01565224 -5626.55536398
entropy T*S EENTRO = 0.01502661
eigenvalues EBANDS = -598.24290614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32685979 eV
energy without entropy = -91.34188640 energy(sigma->0) = -91.33186866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8389723E-01 (-0.1307174E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0668571 magnetization
Broyden mixing:
rms(total) = 0.42557E-01 rms(broyden)= 0.42534E-01
rms(prec ) = 0.86787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5969
2.4681 1.0971 1.0971 1.7255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3056.99069691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56133662
PAW double counting = 5996.24925946 -5934.84276822
entropy T*S EENTRO = 0.01494596
eigenvalues EBANDS = -583.20382086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24296256 eV
energy without entropy = -91.25790852 energy(sigma->0) = -91.24794455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9430000E-02 (-0.4826931E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0559039 magnetization
Broyden mixing:
rms(total) = 0.31146E-01 rms(broyden)= 0.31133E-01
rms(prec ) = 0.54078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6548
2.5032 2.5032 0.9486 1.1594 1.1594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3067.42618527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96824362
PAW double counting = 6011.28505431 -5949.89405141
entropy T*S EENTRO = 0.01531211
eigenvalues EBANDS = -573.15068730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23353256 eV
energy without entropy = -91.24884467 energy(sigma->0) = -91.23863660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4805248E-02 (-0.1492876E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0639352 magnetization
Broyden mixing:
rms(total) = 0.16108E-01 rms(broyden)= 0.16099E-01
rms(prec ) = 0.30896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6786
2.8305 2.0017 2.0017 0.9404 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3068.49518376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85521881
PAW double counting = 5919.36133286 -5857.91971567
entropy T*S EENTRO = 0.01522744
eigenvalues EBANDS = -572.02399888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23833781 eV
energy without entropy = -91.25356524 energy(sigma->0) = -91.24341362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2854120E-02 (-0.3215665E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0646492 magnetization
Broyden mixing:
rms(total) = 0.13160E-01 rms(broyden)= 0.13160E-01
rms(prec ) = 0.21014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8065
3.7332 2.6062 1.9749 0.9715 1.0571 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3071.50005604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95574510
PAW double counting = 5941.46623350 -5880.02182761
entropy T*S EENTRO = 0.01517417
eigenvalues EBANDS = -569.12524244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24119193 eV
energy without entropy = -91.25636610 energy(sigma->0) = -91.24624999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3926823E-02 (-0.2362577E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0607737 magnetization
Broyden mixing:
rms(total) = 0.48970E-02 rms(broyden)= 0.48905E-02
rms(prec ) = 0.90724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
4.4581 2.5419 2.1986 1.4213 0.9865 0.9865 1.1471 1.1471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.27046133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98235328
PAW double counting = 5947.31590966 -5885.87594537
entropy T*S EENTRO = 0.01523955
eigenvalues EBANDS = -567.38099592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24511875 eV
energy without entropy = -91.26035830 energy(sigma->0) = -91.25019860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3106256E-02 (-0.5139203E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0606894 magnetization
Broyden mixing:
rms(total) = 0.36978E-02 rms(broyden)= 0.36966E-02
rms(prec ) = 0.58264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9833
5.7486 2.7279 2.4545 1.6440 0.9161 1.0833 1.0833 1.0959 1.0959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.84576145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98999094
PAW double counting = 5953.34788089 -5891.90829231
entropy T*S EENTRO = 0.01525761
eigenvalues EBANDS = -566.81608207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24822501 eV
energy without entropy = -91.26348262 energy(sigma->0) = -91.25331088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2094873E-02 (-0.1795055E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0604575 magnetization
Broyden mixing:
rms(total) = 0.34833E-02 rms(broyden)= 0.34831E-02
rms(prec ) = 0.46744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0098
6.3414 2.7926 2.4255 2.0045 1.1869 1.1869 0.9563 0.9563 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3074.06436944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99238582
PAW double counting = 5953.65524984 -5892.21733370
entropy T*S EENTRO = 0.01524245
eigenvalues EBANDS = -566.60027623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25031988 eV
energy without entropy = -91.26556233 energy(sigma->0) = -91.25540070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1065575E-02 (-0.3393950E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0619482 magnetization
Broyden mixing:
rms(total) = 0.21445E-02 rms(broyden)= 0.21422E-02
rms(prec ) = 0.28513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
6.8527 3.1610 2.5223 2.0021 1.2024 0.9384 0.9384 1.1477 1.1477 1.0917
1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.81286475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97418156
PAW double counting = 5944.18797886 -5882.74641002
entropy T*S EENTRO = 0.01521369
eigenvalues EBANDS = -566.83826618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25138545 eV
energy without entropy = -91.26659915 energy(sigma->0) = -91.25645669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2814274E-03 (-0.3747151E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0617634 magnetization
Broyden mixing:
rms(total) = 0.14018E-02 rms(broyden)= 0.14016E-02
rms(prec ) = 0.17984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0711
7.2016 3.6033 2.6255 2.2990 1.7876 1.2138 1.2138 1.1160 1.1160 0.9285
0.9285 0.8192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.84844309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97618882
PAW double counting = 5946.01125595 -5884.57058114
entropy T*S EENTRO = 0.01523127
eigenvalues EBANDS = -566.80410008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25166688 eV
energy without entropy = -91.26689815 energy(sigma->0) = -91.25674397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2642998E-03 (-0.6021745E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0613824 magnetization
Broyden mixing:
rms(total) = 0.91770E-03 rms(broyden)= 0.91708E-03
rms(prec ) = 0.11701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0373
7.3882 4.1405 2.5162 2.5162 1.8301 1.1366 1.1366 1.0557 1.0557 0.9315
0.9315 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.84013715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97650340
PAW double counting = 5946.99106044 -5885.55072663
entropy T*S EENTRO = 0.01524091
eigenvalues EBANDS = -566.81265354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25193118 eV
energy without entropy = -91.26717210 energy(sigma->0) = -91.25701149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2913223E-04 (-0.6663868E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0614053 magnetization
Broyden mixing:
rms(total) = 0.41708E-03 rms(broyden)= 0.41695E-03
rms(prec ) = 0.53266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.5946 4.2490 2.6621 2.4029 1.8991 1.1660 1.1660 1.1267 1.1267 0.9436
0.9506 0.9506 1.0571 1.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.82469284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97572951
PAW double counting = 5946.71310080 -5885.27269230
entropy T*S EENTRO = 0.01522965
eigenvalues EBANDS = -566.82741653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25196031 eV
energy without entropy = -91.26718997 energy(sigma->0) = -91.25703686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3817215E-04 (-0.1500754E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0614015 magnetization
Broyden mixing:
rms(total) = 0.54086E-03 rms(broyden)= 0.54048E-03
rms(prec ) = 0.68412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0317
7.8034 4.6261 2.6727 2.6727 1.8286 1.8286 0.9503 0.9503 1.1328 1.1328
1.1019 1.1019 0.9331 0.9331 0.8068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.82847408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97613059
PAW double counting = 5947.06656172 -5885.62626059
entropy T*S EENTRO = 0.01522267
eigenvalues EBANDS = -566.82396018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25199849 eV
energy without entropy = -91.26722116 energy(sigma->0) = -91.25707271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1838985E-04 (-0.2822984E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0613993 magnetization
Broyden mixing:
rms(total) = 0.41036E-03 rms(broyden)= 0.41035E-03
rms(prec ) = 0.51937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
7.9421 4.8325 2.9041 2.4980 2.0290 2.0290 1.0247 1.0247 1.1354 1.1354
1.0671 1.0671 0.9408 0.9408 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.82911425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97614266
PAW double counting = 5947.51912708 -5886.07889743
entropy T*S EENTRO = 0.01522643
eigenvalues EBANDS = -566.82328276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25201688 eV
energy without entropy = -91.26724331 energy(sigma->0) = -91.25709235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.5044185E-05 (-0.3601196E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0613993 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1106.33363019
-Hartree energ DENC = -3073.83775326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97665758
PAW double counting = 5947.91620089 -5886.47609113
entropy T*S EENTRO = 0.01523163
eigenvalues EBANDS = -566.81504903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25202192 eV
energy without entropy = -91.26725355 energy(sigma->0) = -91.25709913
--------------------------------------------------------------------------------------------------------
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 -79.6850 2 -79.6932 3 -79.7152 4 -79.7379 5 -93.1143
6 -93.1058 7 -93.1533 8 -93.1361 9 -39.7098 10 -39.6672
11 -39.7102 12 -39.6441 13 -39.6860 14 -39.6899 15 -40.3507
16 -39.7046 17 -39.6917 18 -40.3742
E-fermi : -5.7457 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3483 2.00000
2 -23.8193 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.760 20.565 0.055 0.027 -0.005 -0.070 -0.034 0.006
-0.043 0.055 -10.249 0.012 -0.038 12.660 -0.016 0.051
-0.021 0.027 0.012 -10.252 0.063 -0.016 12.664 -0.084
0.004 -0.005 -0.038 0.063 -10.343 0.051 -0.084 12.786
0.055 -0.070 12.660 -0.016 0.051 -15.557 0.021 -0.068
0.027 -0.034 -0.016 12.664 -0.084 0.021 -15.562 0.113
-0.005 0.006 0.051 -0.084 12.786 -0.068 0.113 -15.726
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.153 0.073 -0.014 0.062 0.030 -0.005
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0.153 0.141 2.271 -0.028 0.075 0.282 -0.017 0.052
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-0.005 -0.002 0.052 -0.085 0.411 0.015 -0.024 0.077
------------------------ 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 71.88842 1256.81213 -222.36906 -73.28907 -51.97825 -724.70123
Hartree 785.50653 1707.38359 580.93399 -56.33194 -37.54672 -470.87862
E(xc) -204.79183 -204.18102 -204.86153 -0.07843 -0.06670 -0.62344
Local -1438.30103 -3525.21298 -942.85372 129.08018 86.99727 1171.60910
n-local 15.25863 14.71057 15.26385 0.11143 0.12354 0.48125
augment 7.62769 6.97017 7.82018 0.01066 0.03547 0.77729
Kinetic 753.05970 734.62515 755.73579 -0.02067 2.13040 23.11094
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2188405 -1.3593327 -2.7974507 -0.5178365 -0.3049890 -0.2247235
in kB -3.5549760 -2.1778920 -4.4820121 -0.8296659 -0.4886464 -0.3600469
external PRESSURE = -3.4049600 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
-----------------------------------------------------------------------------------------------
-.366E+02 0.194E+03 0.651E+02 0.380E+02 -.212E+03 -.739E+02 -.143E+01 0.177E+02 0.872E+01 0.732E-04 -.229E-03 -.349E-04
-.117E+03 -.431E+02 0.170E+03 0.119E+03 0.443E+02 -.190E+03 -.122E+01 -.107E+01 0.191E+02 0.209E-04 0.169E-03 -.334E-03
0.682E+02 0.629E+02 -.194E+03 -.627E+02 -.687E+02 0.213E+03 -.550E+01 0.571E+01 -.189E+02 -.302E-04 0.604E-04 0.320E-03
0.974E+02 -.153E+03 0.129E+02 -.110E+03 0.163E+03 -.214E+02 0.132E+02 -.993E+01 0.840E+01 0.103E-04 0.138E-03 0.982E-05
0.118E+03 0.141E+03 -.163E+02 -.121E+03 -.143E+03 0.160E+02 0.275E+01 0.212E+01 0.328E+00 0.373E-03 0.189E-03 -.223E-05
-.172E+03 0.766E+02 0.398E+02 0.175E+03 -.772E+02 -.396E+02 -.320E+01 0.548E+00 -.260E+00 -.450E-03 0.101E-04 0.156E-04
0.109E+03 -.856E+02 -.138E+03 -.111E+03 0.871E+02 0.140E+03 0.158E+01 -.155E+01 -.188E+01 0.220E-03 -.162E-03 -.166E-03
-.811E+02 -.154E+03 0.565E+02 0.829E+02 0.157E+03 -.573E+02 -.183E+01 -.269E+01 0.774E+00 -.200E-03 -.280E-03 0.557E-04
0.109E+02 0.416E+02 -.294E+02 -.110E+02 -.443E+02 0.313E+02 0.757E-01 0.262E+01 -.190E+01 -.111E-04 -.325E-04 0.236E-04
0.463E+02 0.149E+02 0.269E+02 -.489E+02 -.148E+02 -.290E+02 0.249E+01 -.860E-01 0.200E+01 -.685E-05 0.288E-06 0.137E-04
-.315E+02 0.243E+02 0.392E+02 0.329E+02 -.257E+02 -.419E+02 -.133E+01 0.136E+01 0.262E+01 0.781E-05 -.140E-04 -.395E-04
-.458E+02 0.684E+01 -.295E+02 0.479E+02 -.668E+01 0.320E+02 -.199E+01 -.193E+00 -.244E+01 0.138E-04 0.941E-05 0.248E-04
0.516E+02 -.142E+02 -.105E+02 -.547E+02 0.147E+02 0.103E+02 0.313E+01 -.479E+00 0.207E+00 -.124E-04 -.211E-04 0.451E-04
-.606E+01 -.237E+02 -.489E+02 0.725E+01 0.249E+02 0.515E+02 -.122E+01 -.122E+01 -.266E+01 0.102E-04 0.802E-05 0.332E-04
0.665E+01 -.199E+02 0.300E+02 -.565E+01 0.216E+02 -.346E+02 -.108E+01 -.148E+01 0.471E+01 0.359E-04 0.167E-04 0.446E-04
0.405E+00 -.320E+02 0.434E+02 -.106E+01 0.337E+02 -.461E+02 0.675E+00 -.173E+01 0.267E+01 0.165E-04 0.193E-04 -.165E-04
-.401E+02 -.322E+02 -.197E+02 0.423E+02 0.336E+02 0.215E+02 -.217E+01 -.139E+01 -.180E+01 -.212E-04 0.154E-05 0.185E-05
0.179E+02 -.146E+02 -.127E+02 -.191E+02 0.132E+02 0.174E+02 0.114E+01 0.153E+01 -.470E+01 0.462E-04 0.223E-04 0.141E-04
-----------------------------------------------------------------------------------------------
-.403E+01 -.979E+01 -.149E+02 -.213E-13 -.906E-13 -.249E-13 0.404E+01 0.980E+01 0.149E+02 0.960E-04 -.954E-04 0.931E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71737 2.17921 4.88932 0.042974 -0.069199 -0.032815
5.56655 4.58721 4.01548 0.069345 0.080076 -0.053306
3.30469 3.53905 6.75231 -0.002374 -0.013576 0.079415
3.67138 5.85903 5.43597 0.046388 0.038963 -0.083056
3.34047 2.21040 5.78050 -0.011429 0.025079 0.035270
6.02072 3.07066 4.43933 0.017451 -0.026186 0.026548
2.98623 5.15282 6.74538 -0.085275 -0.029252 0.124311
5.03700 6.04915 4.53890 0.032248 -0.058094 -0.020907
3.30653 1.01288 6.64940 0.021986 -0.068975 0.051998
2.18344 2.25385 4.85377 -0.097850 -0.018582 -0.083515
6.63080 2.44231 3.24387 0.007183 -0.067127 0.004538
6.96222 3.16079 5.58816 0.070859 -0.039028 0.021562
1.51753 5.37729 6.65066 0.025281 0.000699 0.007228
3.55972 5.72868 7.99556 -0.020870 -0.041725 -0.051526
3.33149 8.39128 4.15728 -0.075143 0.162330 0.048845
4.72757 6.83920 3.32569 0.014612 -0.028849 -0.003579
6.06953 6.70283 5.39304 0.030775 -0.009979 -0.029010
3.16763 8.16855 4.85596 -0.086159 0.163425 -0.042002
-----------------------------------------------------------------------------------
total drift: 0.008757 0.013064 0.007869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2520219205 eV
energy without entropy= -91.2672535460 energy(sigma->0) = -91.25709913
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.236 2.977 0.005 4.219
3 1.237 2.971 0.005 4.213
4 1.236 2.978 0.005 4.219
5 0.674 0.961 0.307 1.942
6 0.673 0.962 0.309 1.944
7 0.673 0.958 0.308 1.939
8 0.674 0.958 0.306 1.939
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.804
User time (sec): 156.964
System time (sec): 0.840
Elapsed time (sec): 157.969
Maximum memory used (kb): 893216.
Average memory used (kb): N/A
Minor page faults: 173209
Major page faults: 0
Voluntary context switches: 3014