iterations/neb0_image05_iter10_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 20:55:25
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 0.469 0.229 0.483- 5 1.63 6 1.63
2 0.560 0.462 0.383- 6 1.67 8 1.69
3 0.331 0.368 0.670- 7 1.63 5 1.71
4 0.327 0.632 0.575- 7 1.74
5 0.331 0.229 0.570- 9 1.47 10 1.48 1 1.63 3 1.71
6 0.603 0.311 0.439- 11 1.48 12 1.49 1 1.63 2 1.67
7 0.279 0.519 0.699- 14 1.52 13 1.53 3 1.63 4 1.74
8 0.513 0.622 0.413- 17 1.47 16 1.51 2 1.69
9 0.330 0.115 0.663- 5 1.47
10 0.215 0.235 0.479- 5 1.48
11 0.667 0.237 0.327- 6 1.48
12 0.695 0.328 0.555- 6 1.49
13 0.127 0.509 0.707- 7 1.53
14 0.344 0.552 0.833- 7 1.52
15 0.354 0.790 0.385-
16 0.553 0.692 0.285- 8 1.51
17 0.587 0.679 0.527- 8 1.47
18 0.324 0.765 0.538-
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)
0.469143610 0.228875060 0.483434930
0.559526400 0.461940430 0.382639440
0.331433110 0.367792370 0.669618380
0.326918720 0.632389160 0.575116970
0.331480690 0.228831840 0.570085190
0.603308220 0.311116240 0.439159110
0.278996580 0.519076140 0.698855050
0.512569720 0.621886550 0.413084640
0.330430470 0.114676760 0.662567870
0.215455850 0.234566410 0.479177760
0.667097000 0.237371810 0.327186290
0.695104310 0.328055250 0.555308470
0.126904160 0.509054540 0.707454330
0.344217530 0.551924400 0.832666320
0.353983340 0.789609240 0.384515080
0.552910890 0.691972480 0.285482340
0.586838040 0.678754130 0.526968560
0.323767500 0.764625160 0.537737280
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)
0.46914361 0.22887506 0.48343493
0.55952640 0.46194043 0.38263944
0.33143311 0.36779237 0.66961838
0.32691872 0.63238916 0.57511697
0.33148069 0.22883184 0.57008519
0.60330822 0.31111624 0.43915911
0.27899658 0.51907614 0.69885505
0.51256972 0.62188655 0.41308464
0.33043047 0.11467676 0.66256787
0.21545585 0.23456641 0.47917776
0.66709700 0.23737181 0.32718629
0.69510431 0.32805525 0.55530847
0.12690416 0.50905454 0.70745433
0.34421753 0.55192440 0.83266632
0.35398334 0.78960924 0.38451508
0.55291089 0.69197248 0.28548234
0.58683804 0.67875413 0.52696856
0.32376750 0.76462516 0.53773728
position of ions in cartesian coordinates (Angst):
4.69143610 2.28875060 4.83434930
5.59526400 4.61940430 3.82639440
3.31433110 3.67792370 6.69618380
3.26918720 6.32389160 5.75116970
3.31480690 2.28831840 5.70085190
6.03308220 3.11116240 4.39159110
2.78996580 5.19076140 6.98855050
5.12569720 6.21886550 4.13084640
3.30430470 1.14676760 6.62567870
2.15455850 2.34566410 4.79177760
6.67097000 2.37371810 3.27186290
6.95104310 3.28055250 5.55308470
1.26904160 5.09054540 7.07454330
3.44217530 5.51924400 8.32666320
3.53983340 7.89609240 3.84515080
5.52910890 6.91972480 2.85482340
5.86838040 6.78754130 5.26968560
3.23767500 7.64625160 5.37737280
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
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) : 0.3560883E+03 (-0.1419988E+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 = 892.76395877
-Hartree energ DENC = -2708.97337405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82550823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01661776
eigenvalues EBANDS = -259.23598346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 356.08830971 eV
energy without entropy = 356.10492748 energy(sigma->0) = 356.09384897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3501773E+03 (-0.3385471E+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 = 892.76395877
-Hartree energ DENC = -2708.97337405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82550823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00363265
eigenvalues EBANDS = -609.43355253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.91099107 eV
energy without entropy = 5.90735842 energy(sigma->0) = 5.90978018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.9650734E+02 (-0.9587962E+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 = 892.76395877
-Hartree energ DENC = -2708.97337405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82550823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01306058
eigenvalues EBANDS = -705.95032452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.59635300 eV
energy without entropy = -90.60941358 energy(sigma->0) = -90.60070653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4765930E+01 (-0.4745461E+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 = 892.76395877
-Hartree energ DENC = -2708.97337405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82550823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160387
eigenvalues EBANDS = -710.71479821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.36228340 eV
energy without entropy = -95.37388727 energy(sigma->0) = -95.36615136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1098224E+00 (-0.1097611E+00)
number of electron 50.0000079 magnetization
augmentation part 2.6257074 magnetization
Broyden mixing:
rms(total) = 0.21213E+01 rms(broyden)= 0.21203E+01
rms(prec ) = 0.26428E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2708.97337405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.82550823
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160235
eigenvalues EBANDS = -710.82461909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.47210580 eV
energy without entropy = -95.48370815 energy(sigma->0) = -95.47597325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8157352E+01 (-0.3137936E+01)
number of electron 50.0000063 magnetization
augmentation part 1.9930046 magnetization
Broyden mixing:
rms(total) = 0.11099E+01 rms(broyden)= 0.11094E+01
rms(prec ) = 0.12412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
1.0659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2807.21709875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.23903181
PAW double counting = 2942.13861477 -2880.36228973
entropy T*S EENTRO = 0.01164202
eigenvalues EBANDS = -609.52376401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.31475393 eV
energy without entropy = -87.32639594 energy(sigma->0) = -87.31863460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7193921E+00 (-0.1853882E+00)
number of electron 50.0000060 magnetization
augmentation part 1.9569270 magnetization
Broyden mixing:
rms(total) = 0.48288E+00 rms(broyden)= 0.48282E+00
rms(prec ) = 0.58938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
1.0059 1.4531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2821.16534053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56066954
PAW double counting = 4181.45334320 -4119.62612569
entropy T*S EENTRO = 0.01165729
eigenvalues EBANDS = -596.22867556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.59536178 eV
energy without entropy = -86.60701907 energy(sigma->0) = -86.59924754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3565227E+00 (-0.6702707E-01)
number of electron 50.0000062 magnetization
augmentation part 1.9663582 magnetization
Broyden mixing:
rms(total) = 0.17280E+00 rms(broyden)= 0.17278E+00
rms(prec ) = 0.23042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
2.1006 1.0685 1.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2837.14215839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.83295740
PAW double counting = 4868.89521587 -4807.06651343
entropy T*S EENTRO = 0.01165807
eigenvalues EBANDS = -581.16910856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.23883907 eV
energy without entropy = -86.25049714 energy(sigma->0) = -86.24272509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7111530E-01 (-0.1636190E-01)
number of electron 50.0000063 magnetization
augmentation part 1.9645380 magnetization
Broyden mixing:
rms(total) = 0.55519E-01 rms(broyden)= 0.55489E-01
rms(prec ) = 0.93596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.2279 1.0232 1.0232 1.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2851.38044304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71634243
PAW double counting = 5096.91546907 -5035.12640466
entropy T*S EENTRO = 0.01166357
eigenvalues EBANDS = -567.70346110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16772377 eV
energy without entropy = -86.17938733 energy(sigma->0) = -86.17161162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.8508954E-02 (-0.3415011E-02)
number of electron 50.0000062 magnetization
augmentation part 1.9634519 magnetization
Broyden mixing:
rms(total) = 0.28696E-01 rms(broyden)= 0.28679E-01
rms(prec ) = 0.58093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3521
2.2918 1.6193 0.9941 0.9941 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2857.16111862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96530945
PAW double counting = 5108.95332020 -5047.17207000
entropy T*S EENTRO = 0.01166921
eigenvalues EBANDS = -562.15543501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15921481 eV
energy without entropy = -86.17088402 energy(sigma->0) = -86.16310455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1868467E-03 (-0.7647799E-03)
number of electron 50.0000062 magnetization
augmentation part 1.9595445 magnetization
Broyden mixing:
rms(total) = 0.19033E-01 rms(broyden)= 0.19029E-01
rms(prec ) = 0.42917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.4957 2.2119 0.9130 0.9130 1.0789 1.0789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2859.34839277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03276864
PAW double counting = 5101.13580473 -5039.35085869
entropy T*S EENTRO = 0.01166953
eigenvalues EBANDS = -560.03912938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.15902797 eV
energy without entropy = -86.17069750 energy(sigma->0) = -86.16291781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3391643E-02 (-0.7732887E-03)
number of electron 50.0000062 magnetization
augmentation part 1.9635509 magnetization
Broyden mixing:
rms(total) = 0.12674E-01 rms(broyden)= 0.12666E-01
rms(prec ) = 0.26207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
2.5385 2.5385 1.3798 0.9442 0.9442 1.0044 1.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2862.27989050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09178614
PAW double counting = 5069.08783399 -5007.28185370
entropy T*S EENTRO = 0.01166902
eigenvalues EBANDS = -557.19107452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16241961 eV
energy without entropy = -86.17408863 energy(sigma->0) = -86.16630928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.4013093E-02 (-0.1940798E-03)
number of electron 50.0000062 magnetization
augmentation part 1.9620332 magnetization
Broyden mixing:
rms(total) = 0.62715E-02 rms(broyden)= 0.62694E-02
rms(prec ) = 0.14469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6006
3.4158 2.5365 1.9347 1.0526 0.9402 0.9402 0.9923 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2864.27597571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13130611
PAW double counting = 5061.88530344 -5000.07637915
entropy T*S EENTRO = 0.01167017
eigenvalues EBANDS = -555.24146753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16643270 eV
energy without entropy = -86.17810287 energy(sigma->0) = -86.17032276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2687584E-02 (-0.9428064E-04)
number of electron 50.0000062 magnetization
augmentation part 1.9615212 magnetization
Broyden mixing:
rms(total) = 0.46769E-02 rms(broyden)= 0.46758E-02
rms(prec ) = 0.86909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
3.8555 2.5336 2.0065 0.9970 0.9970 1.1159 1.1159 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2865.55283191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15317306
PAW double counting = 5064.74476172 -5002.93209953
entropy T*S EENTRO = 0.01167006
eigenvalues EBANDS = -553.99290366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.16912029 eV
energy without entropy = -86.18079034 energy(sigma->0) = -86.17301030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2180934E-02 (-0.6897338E-04)
number of electron 50.0000062 magnetization
augmentation part 1.9621584 magnetization
Broyden mixing:
rms(total) = 0.41395E-02 rms(broyden)= 0.41364E-02
rms(prec ) = 0.65933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7716
5.1768 2.6847 2.2421 1.4028 1.4028 0.9749 0.9749 0.9455 0.9558 0.9558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2865.85089688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14811783
PAW double counting = 5063.87179532 -5002.05817614
entropy T*S EENTRO = 0.01166974
eigenvalues EBANDS = -553.69292107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17130122 eV
energy without entropy = -86.18297096 energy(sigma->0) = -86.17519113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.1384098E-02 (-0.3244591E-04)
number of electron 50.0000062 magnetization
augmentation part 1.9621965 magnetization
Broyden mixing:
rms(total) = 0.22606E-02 rms(broyden)= 0.22591E-02
rms(prec ) = 0.35286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
5.6347 2.7405 2.3869 1.5430 1.0239 0.9430 0.9430 0.9824 0.9824 0.9895
0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.06029702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14843145
PAW double counting = 5067.23810723 -5005.42572773
entropy T*S EENTRO = 0.01167010
eigenvalues EBANDS = -553.48397931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17268532 eV
energy without entropy = -86.18435542 energy(sigma->0) = -86.17657535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.4146061E-03 (-0.9686500E-05)
number of electron 50.0000062 magnetization
augmentation part 1.9617794 magnetization
Broyden mixing:
rms(total) = 0.12837E-02 rms(broyden)= 0.12826E-02
rms(prec ) = 0.21837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
6.4012 2.8069 2.4186 1.9453 1.0908 1.0908 1.0053 1.0053 1.0399 0.9628
0.9628 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.13498574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14960659
PAW double counting = 5067.93334292 -5006.12134833
entropy T*S EENTRO = 0.01167008
eigenvalues EBANDS = -553.41049541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17309992 eV
energy without entropy = -86.18477000 energy(sigma->0) = -86.17698995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.5780176E-03 (-0.1000080E-04)
number of electron 50.0000062 magnetization
augmentation part 1.9620008 magnetization
Broyden mixing:
rms(total) = 0.11884E-02 rms(broyden)= 0.11875E-02
rms(prec ) = 0.17312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8443
6.8600 3.2407 2.4818 2.1136 1.2321 1.2321 1.0832 0.9317 0.9317 0.9901
0.9901 0.9440 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.07843958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14468976
PAW double counting = 5066.66099559 -5004.84831206
entropy T*S EENTRO = 0.01166995
eigenvalues EBANDS = -553.46339157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17367794 eV
energy without entropy = -86.18534790 energy(sigma->0) = -86.17756793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.2314787E-03 (-0.1722758E-05)
number of electron 50.0000062 magnetization
augmentation part 1.9619525 magnetization
Broyden mixing:
rms(total) = 0.63240E-03 rms(broyden)= 0.63234E-03
rms(prec ) = 0.91253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8780
7.1750 3.5580 2.4319 2.4319 1.6980 1.0638 1.0638 0.9952 0.9952 1.0767
0.9507 0.9507 0.9508 0.9508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.09755104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14517899
PAW double counting = 5067.03962731 -5005.22703474
entropy T*S EENTRO = 0.01167001
eigenvalues EBANDS = -553.44490991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17390942 eV
energy without entropy = -86.18557943 energy(sigma->0) = -86.17779942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1184048E-03 (-0.4574135E-05)
number of electron 50.0000062 magnetization
augmentation part 1.9618428 magnetization
Broyden mixing:
rms(total) = 0.84554E-03 rms(broyden)= 0.84477E-03
rms(prec ) = 0.10924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
7.3061 3.9395 2.4563 2.4563 1.6307 1.0334 1.0334 1.1361 1.1361 0.9987
0.9987 0.9348 0.9348 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.08532822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14491681
PAW double counting = 5066.89004703 -5005.07739585
entropy T*S EENTRO = 0.01167005
eigenvalues EBANDS = -553.45704761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17402782 eV
energy without entropy = -86.18569788 energy(sigma->0) = -86.17791784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2483983E-04 (-0.1422820E-05)
number of electron 50.0000062 magnetization
augmentation part 1.9619824 magnetization
Broyden mixing:
rms(total) = 0.24302E-03 rms(broyden)= 0.24242E-03
rms(prec ) = 0.33155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8622
7.5753 4.1920 2.6714 2.2345 1.9222 1.0150 1.0150 0.9853 0.9853 1.1581
1.1581 1.1457 0.9805 0.9805 0.8879 0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.06580079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14389712
PAW double counting = 5066.48514692 -5004.67226610
entropy T*S EENTRO = 0.01167000
eigenvalues EBANDS = -553.47580978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17405266 eV
energy without entropy = -86.18572266 energy(sigma->0) = -86.17794266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.1769276E-04 (-0.4805108E-06)
number of electron 50.0000062 magnetization
augmentation part 1.9619815 magnetization
Broyden mixing:
rms(total) = 0.21090E-03 rms(broyden)= 0.21082E-03
rms(prec ) = 0.27758E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8752
7.6986 4.6469 2.7358 2.5242 2.0145 1.5545 1.0381 1.0381 0.9295 0.9295
0.8751 1.0317 1.0317 0.9824 0.9824 0.9322 0.9322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.07339867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14441752
PAW double counting = 5066.70836671 -5004.89561117
entropy T*S EENTRO = 0.01167002
eigenvalues EBANDS = -553.46862473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17407036 eV
energy without entropy = -86.18574037 energy(sigma->0) = -86.17796036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1113626E-04 (-0.1549927E-06)
number of electron 50.0000062 magnetization
augmentation part 1.9619615 magnetization
Broyden mixing:
rms(total) = 0.14736E-03 rms(broyden)= 0.14734E-03
rms(prec ) = 0.19336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8870
7.8470 4.9216 2.9724 2.4797 1.9539 1.7711 0.9914 0.9914 1.1320 1.1320
0.9896 0.9896 1.0600 1.0138 0.9567 0.9567 0.9037 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.07399679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14445390
PAW double counting = 5066.64185070 -5004.82915553
entropy T*S EENTRO = 0.01167002
eigenvalues EBANDS = -553.46801377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17408149 eV
energy without entropy = -86.18575151 energy(sigma->0) = -86.17797150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2881731E-05 (-0.8152677E-07)
number of electron 50.0000062 magnetization
augmentation part 1.9619615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 892.76395877
-Hartree energ DENC = -2866.07765981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14464342
PAW double counting = 5066.67309559 -5004.86045323
entropy T*S EENTRO = 0.01167002
eigenvalues EBANDS = -553.46449035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.17408438 eV
energy without entropy = -86.18575440 energy(sigma->0) = -86.17797438
--------------------------------------------------------------------------------------------------------
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 -79.9464 2 -80.0918 3 -79.5552 4 -79.1933 5 -93.3394
6 -93.4314 7 -93.0090 8 -94.0728 9 -39.9708 10 -39.9695
11 -39.9507 12 -39.8990 13 -39.3586 14 -39.2918 15 -38.3767
16 -39.9355 17 -40.1753 18 -41.1343
E-fermi : -4.6449 XC(G=0): -2.6881 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3251 2.00000
2 -23.7630 2.00000
3 -23.4165 2.00000
4 -22.1045 2.00000
5 -14.2397 2.00000
6 -13.2281 2.00000
7 -12.4290 2.00000
8 -10.6588 2.00000
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10 -9.7599 2.00000
11 -9.5222 2.00000
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13 -9.0435 2.00000
14 -8.6755 2.00000
15 -8.4115 2.00000
16 -8.1736 2.00000
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18 -7.3902 2.00000
19 -7.0912 2.00000
20 -6.9877 2.00000
21 -6.7839 2.00000
22 -6.3738 2.00000
23 -6.2675 2.00000
24 -5.5772 2.00000
25 -4.8051 1.98060
26 -2.2276 -0.00000
27 -0.4325 -0.00000
28 0.1036 -0.00000
29 0.4088 -0.00000
30 0.5127 -0.00000
31 0.5601 -0.00000
32 1.1887 0.00000
33 1.3050 0.00000
34 1.4290 0.00000
35 1.6008 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.7635 2.00000
3 -23.4170 2.00000
4 -22.1049 2.00000
5 -14.2400 2.00000
6 -13.2282 2.00000
7 -12.4295 2.00000
8 -10.6589 2.00000
9 -10.6122 2.00000
10 -9.7612 2.00000
11 -9.5244 2.00000
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13 -9.0435 2.00000
14 -8.6744 2.00000
15 -8.4122 2.00000
16 -8.1744 2.00000
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19 -7.0923 2.00000
20 -6.9882 2.00000
21 -6.7856 2.00000
22 -6.3719 2.00000
23 -6.2691 2.00000
24 -5.5803 2.00000
25 -4.8059 1.98250
26 -2.2250 -0.00000
27 -0.4329 -0.00000
28 0.2558 -0.00000
29 0.4335 -0.00000
30 0.5167 -0.00000
31 0.6092 -0.00000
32 0.8737 0.00000
33 1.2441 0.00000
34 1.4281 0.00000
35 1.5002 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3256 2.00000
2 -23.7634 2.00000
3 -23.4170 2.00000
4 -22.1050 2.00000
5 -14.2393 2.00000
6 -13.2280 2.00000
7 -12.4315 2.00000
8 -10.6669 2.00000
9 -10.6081 2.00000
10 -9.7476 2.00000
11 -9.5235 2.00000
12 -9.1734 2.00000
13 -9.0475 2.00000
14 -8.6932 2.00000
15 -8.4116 2.00000
16 -8.1781 2.00000
17 -7.9029 2.00000
18 -7.3911 2.00000
19 -7.0835 2.00000
20 -6.9753 2.00000
21 -6.7868 2.00000
22 -6.3732 2.00000
23 -6.2613 2.00000
24 -5.5789 2.00000
25 -4.8222 2.01788
26 -2.2222 -0.00000
27 -0.5137 -0.00000
28 0.1462 -0.00000
29 0.4193 -0.00000
30 0.4503 -0.00000
31 0.9404 0.00000
32 1.0700 0.00000
33 1.1352 0.00000
34 1.4089 0.00000
35 1.4766 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3256 2.00000
2 -23.7634 2.00000
3 -23.4169 2.00000
4 -22.1050 2.00000
5 -14.2400 2.00000
6 -13.2282 2.00000
7 -12.4294 2.00000
8 -10.6593 2.00000
9 -10.6133 2.00000
10 -9.7602 2.00000
11 -9.5228 2.00000
12 -9.1777 2.00000
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14 -8.6760 2.00000
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19 -7.0917 2.00000
20 -6.9870 2.00000
21 -6.7844 2.00000
22 -6.3740 2.00000
23 -6.2685 2.00000
24 -5.5794 2.00000
25 -4.8056 1.98193
26 -2.2281 -0.00000
27 -0.4372 -0.00000
28 0.2679 -0.00000
29 0.3357 -0.00000
30 0.5329 -0.00000
31 0.7178 0.00000
32 0.8460 0.00000
33 1.2667 0.00000
34 1.4613 0.00000
35 1.5002 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3256 2.00000
2 -23.7635 2.00000
3 -23.4169 2.00000
4 -22.1049 2.00000
5 -14.2393 2.00000
6 -13.2280 2.00000
7 -12.4316 2.00000
8 -10.6664 2.00000
9 -10.6070 2.00000
10 -9.7483 2.00000
11 -9.5251 2.00000
12 -9.1733 2.00000
13 -9.0471 2.00000
14 -8.6917 2.00000
15 -8.4117 2.00000
16 -8.1781 2.00000
17 -7.9038 2.00000
18 -7.3914 2.00000
19 -7.0838 2.00000
20 -6.9752 2.00000
21 -6.7877 2.00000
22 -6.3703 2.00000
23 -6.2627 2.00000
24 -5.5812 2.00000
25 -4.8224 2.01830
26 -2.2199 -0.00000
27 -0.5089 -0.00000
28 0.2914 -0.00000
29 0.4000 -0.00000
30 0.6163 -0.00000
31 0.8463 0.00000
32 0.9274 0.00000
33 1.1495 0.00000
34 1.2864 0.00000
35 1.4331 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.7634 2.00000
3 -23.4170 2.00000
4 -22.1050 2.00000
5 -14.2393 2.00000
6 -13.2279 2.00000
7 -12.4316 2.00000
8 -10.6669 2.00000
9 -10.6079 2.00000
10 -9.7474 2.00000
11 -9.5236 2.00000
12 -9.1745 2.00000
13 -9.0463 2.00000
14 -8.6934 2.00000
15 -8.4099 2.00000
16 -8.1802 2.00000
17 -7.9027 2.00000
18 -7.3923 2.00000
19 -7.0832 2.00000
20 -6.9741 2.00000
21 -6.7865 2.00000
22 -6.3728 2.00000
23 -6.2614 2.00000
24 -5.5804 2.00000
25 -4.8222 2.01786
26 -2.2226 -0.00000
27 -0.5191 -0.00000
28 0.2551 -0.00000
29 0.4200 -0.00000
30 0.5434 -0.00000
31 0.8971 0.00000
32 0.9439 0.00000
33 1.1852 0.00000
34 1.3395 0.00000
35 1.3930 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3255 2.00000
2 -23.7634 2.00000
3 -23.4170 2.00000
4 -22.1049 2.00000
5 -14.2400 2.00000
6 -13.2282 2.00000
7 -12.4296 2.00000
8 -10.6589 2.00000
9 -10.6120 2.00000
10 -9.7609 2.00000
11 -9.5245 2.00000
12 -9.1775 2.00000
13 -9.0425 2.00000
14 -8.6746 2.00000
15 -8.4105 2.00000
16 -8.1766 2.00000
17 -7.9036 2.00000
18 -7.3929 2.00000
19 -7.0918 2.00000
20 -6.9868 2.00000
21 -6.7855 2.00000
22 -6.3709 2.00000
23 -6.2692 2.00000
24 -5.5819 2.00000
25 -4.8061 1.98297
26 -2.2253 -0.00000
27 -0.4348 -0.00000
28 0.3302 -0.00000
29 0.4405 -0.00000
30 0.4873 -0.00000
31 0.7612 0.00000
32 1.1121 0.00000
33 1.1770 0.00000
34 1.2037 0.00000
35 1.3569 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3251 2.00000
2 -23.7631 2.00000
3 -23.4166 2.00000
4 -22.1046 2.00000
5 -14.2392 2.00000
6 -13.2277 2.00000
7 -12.4315 2.00000
8 -10.6660 2.00000
9 -10.6066 2.00000
10 -9.7478 2.00000
11 -9.5249 2.00000
12 -9.1741 2.00000
13 -9.0456 2.00000
14 -8.6914 2.00000
15 -8.4096 2.00000
16 -8.1801 2.00000
17 -7.9032 2.00000
18 -7.3924 2.00000
19 -7.0828 2.00000
20 -6.9735 2.00000
21 -6.7868 2.00000
22 -6.3688 2.00000
23 -6.2620 2.00000
24 -5.5822 2.00000
25 -4.8222 2.01797
26 -2.2201 -0.00000
27 -0.5104 -0.00000
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30 0.5582 -0.00000
31 0.8972 0.00000
32 1.1421 0.00000
33 1.1988 0.00000
34 1.2381 0.00000
35 1.4452 0.00000
--------------------------------------------------------------------------------------------------------
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
13.721 -16.814 -0.039 -0.022 0.003 0.049 0.027 -0.003
-16.814 20.636 0.050 0.028 -0.003 -0.063 -0.035 0.004
-0.039 0.050 -10.296 0.013 -0.039 12.726 -0.017 0.052
-0.022 0.028 0.013 -10.301 0.063 -0.017 12.733 -0.085
0.003 -0.003 -0.039 0.063 -10.402 0.052 -0.085 12.868
0.049 -0.063 12.726 -0.017 0.052 -15.650 0.023 -0.070
0.027 -0.035 -0.017 12.733 -0.085 0.023 -15.659 0.114
-0.003 0.004 0.052 -0.085 12.868 -0.070 0.114 -15.841
total augmentation occupancy for first ion, spin component: 1
3.033 0.585 0.140 0.075 -0.012 0.057 0.030 -0.005
0.585 0.143 0.127 0.069 -0.008 0.026 0.014 -0.002
0.140 0.127 2.272 -0.026 0.076 0.278 -0.018 0.053
0.075 0.069 -0.026 2.304 -0.128 -0.017 0.290 -0.086
-0.012 -0.008 0.076 -0.128 2.486 0.053 -0.086 0.423
0.057 0.026 0.278 -0.017 0.053 0.038 -0.005 0.015
0.030 0.014 -0.018 0.290 -0.086 -0.005 0.042 -0.024
-0.005 -0.002 0.053 -0.086 0.423 0.015 -0.024 0.080
------------------------ 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 -54.43663 1155.75562 -208.55711 -94.12546 -65.28483 -638.68805
Hartree 697.15762 1565.57726 603.34168 -58.84108 -42.38874 -445.08985
E(xc) -201.57856 -200.56773 -201.70534 -0.20171 -0.20615 -0.60370
Local -1223.91930 -3270.51399 -988.22740 148.43395 106.68317 1067.11202
n-local 14.94066 18.21603 19.44792 -0.18787 0.13333 1.28179
augment 7.47324 5.45499 7.29911 0.47063 0.00372 0.65325
Kinetic 746.08688 704.24105 751.79261 6.80747 2.08635 17.00461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7430363 -14.3037177 -9.0754787 2.3559309 1.0268454 1.6700721
in kB -10.8035398 -22.9170922 -14.5405263 3.7746191 1.6451884 2.6757516
external PRESSURE = -16.0870528 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
-----------------------------------------------------------------------------------------------
-.298E+02 0.177E+03 0.616E+02 0.310E+02 -.193E+03 -.705E+02 -.923E+00 0.158E+02 0.868E+01 -.165E-04 -.339E-03 0.416E-05
-.833E+02 -.466E+02 0.145E+03 0.857E+02 0.466E+02 -.163E+03 -.333E+01 0.102E+01 0.182E+02 0.705E-04 -.283E-04 0.577E-05
0.377E+02 0.577E+02 -.151E+03 -.271E+02 -.651E+02 0.163E+03 -.103E+02 0.607E+01 -.137E+02 0.531E-04 -.205E-03 0.320E-04
0.642E+02 -.135E+03 0.359E+01 -.595E+02 0.140E+03 -.195E+02 -.428E+01 -.437E+01 0.156E+02 0.106E-03 0.285E-03 0.136E-03
0.120E+03 0.129E+03 -.157E+02 -.122E+03 -.131E+03 0.154E+02 0.231E+01 0.422E+01 0.145E+01 0.187E-03 -.152E-03 -.425E-04
-.166E+03 0.661E+02 0.283E+02 0.169E+03 -.679E+02 -.275E+02 -.340E+01 0.226E+01 -.850E+00 -.209E-03 -.114E-03 0.817E-04
0.954E+02 -.721E+02 -.126E+03 -.973E+02 0.710E+02 0.130E+03 0.176E+01 0.244E+01 -.402E+01 0.695E-06 0.178E-04 0.121E-03
-.352E+01 -.125E+03 0.458E+02 0.165E+02 0.131E+03 -.474E+02 -.130E+02 -.490E+01 0.141E+01 0.833E-04 0.684E-04 0.137E-04
0.998E+01 0.406E+02 -.297E+02 -.100E+02 -.435E+02 0.319E+02 0.129E-01 0.255E+01 -.212E+01 0.197E-05 -.447E-04 -.214E-05
0.451E+02 0.136E+02 0.267E+02 -.478E+02 -.136E+02 -.289E+02 0.257E+01 -.139E+00 0.202E+01 0.146E-04 -.380E-04 0.233E-04
-.315E+02 0.265E+02 0.355E+02 0.329E+02 -.281E+02 -.379E+02 -.138E+01 0.162E+01 0.244E+01 -.220E-04 -.395E-04 0.143E-05
-.433E+02 0.407E+01 -.300E+02 0.452E+02 -.371E+01 0.324E+02 -.196E+01 -.357E+00 -.248E+01 -.821E-06 -.165E-05 0.373E-04
0.484E+02 -.450E+01 -.149E+02 -.508E+02 0.457E+01 0.150E+02 0.291E+01 0.245E+00 -.163E+00 -.325E-04 0.260E-05 0.324E-04
-.820E+01 -.155E+02 -.471E+02 0.916E+01 0.162E+02 0.492E+02 -.129E+01 -.579E+00 -.259E+01 0.105E-04 0.374E-04 0.241E-04
0.112E+02 -.224E+02 0.236E+02 -.110E+02 0.220E+02 -.227E+02 0.243E+00 -.397E+00 0.606E+00 0.324E-04 0.439E-04 0.471E-05
-.139E+02 -.274E+02 0.366E+02 0.144E+02 0.284E+02 -.390E+02 -.786E+00 -.150E+01 0.252E+01 0.124E-04 0.405E-04 -.119E-04
-.331E+02 -.287E+02 -.225E+02 0.348E+02 0.300E+02 0.252E+02 -.161E+01 -.131E+01 -.253E+01 0.747E-05 0.325E-04 0.131E-04
0.130E+02 -.584E+02 0.535E+01 -.128E+02 0.568E+02 -.626E+01 0.119E+00 -.144E+01 0.110E+00 0.191E-04 0.748E-04 0.287E-04
-----------------------------------------------------------------------------------------------
0.323E+02 -.213E+02 -.246E+02 0.355E-13 0.711E-13 -.471E-13 -.323E+02 0.213E+02 0.246E+02 0.317E-03 -.359E-03 0.502E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69144 2.28875 4.83435 0.227771 -0.217178 -0.189666
5.59526 4.61940 3.82639 -0.930985 1.114520 0.493633
3.31433 3.67792 6.69618 0.261507 -1.386959 -1.212986
3.26919 6.32389 5.75117 0.343346 0.720697 -0.253640
3.31481 2.28832 5.70085 -0.049297 1.563504 1.107448
6.03308 3.11116 4.39159 -0.185329 0.405536 -0.061972
2.78997 5.19076 6.98855 -0.112143 1.318730 -0.123048
5.12570 6.21887 4.13085 -0.043706 0.687952 -0.185734
3.30430 1.14677 6.62568 -0.022714 -0.262823 0.072297
2.15456 2.34566 4.79178 -0.158872 -0.057314 -0.128703
6.67097 2.37372 3.27186 -0.017761 0.080331 0.001072
6.95104 3.28055 5.55308 -0.029086 0.001967 -0.015893
1.26904 5.09055 7.07454 0.507341 0.312090 -0.043629
3.44218 5.51924 8.32666 -0.331555 0.124125 -0.486807
3.53983 7.89609 3.84515 0.389969 -0.799739 1.488124
5.52911 6.91972 2.85482 -0.224321 -0.463063 0.154984
5.86838 6.78754 5.26969 0.065674 -0.083875 0.178941
3.23768 7.64625 5.37737 0.310161 -3.058499 -0.794422
-----------------------------------------------------------------------------------
total drift: 0.012155 0.011136 -0.010668
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.1740843752 eV
energy without entropy= -86.1857543998 energy(sigma->0) = -86.17797438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.986 0.005 4.226
2 1.239 2.932 0.004 4.175
3 1.237 2.954 0.005 4.195
4 1.267 2.790 0.003 4.060
5 0.674 0.944 0.288 1.906
6 0.673 0.947 0.296 1.916
7 0.671 0.911 0.269 1.850
8 0.685 0.813 0.170 1.668
9 0.154 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.148 0.001 0.000 0.148
14 0.148 0.001 0.000 0.148
15 0.115 0.000 0.000 0.115
16 0.146 0.001 0.000 0.146
17 0.151 0.001 0.000 0.151
18 0.086 0.001 0.000 0.087
--------------------------------------------------
tot 9.08 15.28 1.04 25.41
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 167.602
User time (sec): 166.750
System time (sec): 0.852
Elapsed time (sec): 167.763
Maximum memory used (kb): 888028.
Average memory used (kb): N/A
Minor page faults: 125936
Major page faults: 0
Voluntary context switches: 2661