./iterations/neb0_image06_iter28_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.20 00:27:28
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.307 0.769 0.532- 4 1.56 6 1.57 5 1.58 3 1.81
2 0.340 0.354 0.517- 8 1.60 10 1.61 7 1.64 11 1.67 12 2.01
3 0.401 0.614 0.531- 9 1.35 1 1.81
4 0.316 0.849 0.399- 1 1.56
5 0.384 0.844 0.647- 1 1.58
6 0.160 0.736 0.576- 1 1.57
7 0.230 0.449 0.592- 2 1.64
8 0.348 0.243 0.632- 2 1.60
9 0.523 0.651 0.489- 3 1.35
10 0.248 0.300 0.396- 2 1.61
11 0.430 0.450 0.413- 2 1.67
12 0.537 0.313 0.524- 2 2.01
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)
0.306850570 0.768852720 0.532078510
0.340479610 0.353857400 0.516594700
0.400601250 0.613951720 0.530588890
0.316392250 0.849497200 0.399238430
0.384431360 0.843918900 0.647415730
0.159666680 0.736290620 0.576405950
0.229743550 0.448659120 0.591587230
0.347523250 0.243372180 0.631627710
0.523334720 0.650850030 0.489073910
0.247803540 0.300066290 0.395981990
0.430174490 0.450130470 0.413153430
0.537402480 0.313305130 0.523524270
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.30685057 0.76885272 0.53207851
0.34047961 0.35385740 0.51659470
0.40060125 0.61395172 0.53058889
0.31639225 0.84949720 0.39923843
0.38443136 0.84391890 0.64741573
0.15966668 0.73629062 0.57640595
0.22974355 0.44865912 0.59158723
0.34752325 0.24337218 0.63162771
0.52333472 0.65085003 0.48907391
0.24780354 0.30006629 0.39598199
0.43017449 0.45013047 0.41315343
0.53740248 0.31330513 0.52352427
position of ions in cartesian coordinates (Angst):
3.06850570 7.68852720 5.32078510
3.40479610 3.53857400 5.16594700
4.00601250 6.13951720 5.30588890
3.16392250 8.49497200 3.99238430
3.84431360 8.43918900 6.47415730
1.59666680 7.36290620 5.76405950
2.29743550 4.48659120 5.91587230
3.47523250 2.43372180 6.31627710
5.23334720 6.50850030 4.89073910
2.47803540 3.00066290 3.95981990
4.30174490 4.50130470 4.13153430
5.37402480 3.13305130 5.23524270
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2269
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.8012409E+03 (-0.2587365E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7430.36773674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586687
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01335211
eigenvalues EBANDS = -448.21588163
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.24087703 eV
energy without entropy = 801.22752492 energy(sigma->0) = 801.23642633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6933038E+03 (-0.6754035E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7430.36773674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586687
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01131676
eigenvalues EBANDS = -1141.49500576
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.93708404 eV
energy without entropy = 107.94840080 energy(sigma->0) = 107.94085629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) :-0.1686448E+03 (-0.1677546E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7430.36773674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586687
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00900729
eigenvalues EBANDS = -1310.16013076
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.70771691 eV
energy without entropy = -60.71672420 energy(sigma->0) = -60.71071934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.4967608E+01 (-0.4940848E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7430.36773674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586687
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01165235
eigenvalues EBANDS = -1315.13038375
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.67532485 eV
energy without entropy = -65.68697719 energy(sigma->0) = -65.67920896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1090672E+00 (-0.1089131E+00)
number of electron 76.0000169 magnetization
augmentation part 12.0934014 magnetization
Broyden mixing:
rms(total) = 0.20077E+01 rms(broyden)= 0.20037E+01
rms(prec ) = 0.24195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7430.36773674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.43586687
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1315.23939490
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.78439206 eV
energy without entropy = -65.79598834 energy(sigma->0) = -65.78825749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) : 0.4369802E+01 (-0.4977244E+01)
number of electron 76.0000197 magnetization
augmentation part 10.9785980 magnetization
Broyden mixing:
rms(total) = 0.19751E+01 rms(broyden)= 0.19673E+01
rms(prec ) = 0.25659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
0.5162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7533.33866964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25754008
PAW double counting = 6494.86717063 -6509.80011478
entropy T*S EENTRO = 0.01314842
eigenvalues EBANDS = -1211.70757635
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.41459007 eV
energy without entropy = -61.42773849 energy(sigma->0) = -61.41897288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3598885E+00 (-0.7022096E+01)
number of electron 76.0000161 magnetization
augmentation part 11.3209457 magnetization
Broyden mixing:
rms(total) = 0.10013E+01 rms(broyden)= 0.99135E+00
rms(prec ) = 0.12656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8317
1.3204 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7530.56078815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.07755294
PAW double counting = 6943.83435640 -6957.76800452
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -1214.94332643
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.05470161 eV
energy without entropy = -61.06629820 energy(sigma->0) = -61.05856714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) : 0.1049669E+01 (-0.1119886E+00)
number of electron 76.0000159 magnetization
augmentation part 11.2354274 magnetization
Broyden mixing:
rms(total) = 0.60934E+00 rms(broyden)= 0.60867E+00
rms(prec ) = 0.83820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1200
0.3705 1.0043 1.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7542.36433878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84443615
PAW double counting = 7947.95654321 -7961.17111295
entropy T*S EENTRO = 0.01177653
eigenvalues EBANDS = -1203.57624826
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00503253 eV
energy without entropy = -60.01680907 energy(sigma->0) = -60.00895805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.5265098E+00 (-0.4488322E+00)
number of electron 76.0000175 magnetization
augmentation part 11.0681303 magnetization
Broyden mixing:
rms(total) = 0.72146E+00 rms(broyden)= 0.71495E+00
rms(prec ) = 0.98367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9854
1.9663 1.1040 0.4356 0.4356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7547.89486460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.31001021
PAW double counting = 8801.29363784 -8813.63146422
entropy T*S EENTRO = 0.02803752
eigenvalues EBANDS = -1198.87779103
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.47852272 eV
energy without entropy = -59.50656024 energy(sigma->0) = -59.48786856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.6760889E-01 (-0.5220454E+00)
number of electron 76.0000161 magnetization
augmentation part 11.2196819 magnetization
Broyden mixing:
rms(total) = 0.33041E+00 rms(broyden)= 0.32162E+00
rms(prec ) = 0.49491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0039
1.9933 1.1240 1.1240 0.3892 0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7547.38486951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28454153
PAW double counting = 8827.75959492 -8839.96274812
entropy T*S EENTRO = 0.02765089
eigenvalues EBANDS = -1199.42899510
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41091383 eV
energy without entropy = -59.43856472 energy(sigma->0) = -59.42013079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5576409E-01 (-0.3111201E-01)
number of electron 76.0000163 magnetization
augmentation part 11.1805926 magnetization
Broyden mixing:
rms(total) = 0.16217E+00 rms(broyden)= 0.16203E+00
rms(prec ) = 0.23798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0280
2.1259 1.6516 1.0170 0.6155 0.3791 0.3791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7548.59126996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34117611
PAW double counting = 8851.97371980 -8864.12766294
entropy T*S EENTRO = 0.04404165
eigenvalues EBANDS = -1198.28906596
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.35514974 eV
energy without entropy = -59.39919139 energy(sigma->0) = -59.36983029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1570915E-01 (-0.4540404E-01)
number of electron 76.0000169 magnetization
augmentation part 11.1303498 magnetization
Broyden mixing:
rms(total) = 0.25583E+00 rms(broyden)= 0.25283E+00
rms(prec ) = 0.35010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
2.0258 2.0258 1.0361 0.5684 0.5684 0.4078 0.4078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.06231532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39102810
PAW double counting = 8871.07777185 -8883.13793283
entropy T*S EENTRO = 0.00933905
eigenvalues EBANDS = -1197.91124300
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33944059 eV
energy without entropy = -59.34877964 energy(sigma->0) = -59.34255361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1462006E-02 (-0.5624257E-01)
number of electron 76.0000162 magnetization
augmentation part 11.1843816 magnetization
Broyden mixing:
rms(total) = 0.16108E+00 rms(broyden)= 0.15811E+00
rms(prec ) = 0.23390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0458
2.4876 1.9894 1.1052 0.8143 0.8143 0.3812 0.3872 0.3872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.13008230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37961526
PAW double counting = 8842.78951615 -8854.84785439
entropy T*S EENTRO = 0.05605141
eigenvalues EBANDS = -1197.88206029
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34090260 eV
energy without entropy = -59.39695400 energy(sigma->0) = -59.35958640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9537079E-02 (-0.1386597E-01)
number of electron 76.0000165 magnetization
augmentation part 11.1579253 magnetization
Broyden mixing:
rms(total) = 0.46696E-01 rms(broyden)= 0.44600E-01
rms(prec ) = 0.60361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0550
2.5530 2.0848 1.0632 0.9627 0.9627 0.7350 0.3797 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.50053002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40641881
PAW double counting = 8846.00750856 -8858.04361498
entropy T*S EENTRO = 0.02851998
eigenvalues EBANDS = -1197.52357942
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33136552 eV
energy without entropy = -59.35988550 energy(sigma->0) = -59.34087218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 907
total energy-change (2. order) :-0.1030002E-01 (-0.3277177E-02)
number of electron 76.0000168 magnetization
augmentation part 11.1416928 magnetization
Broyden mixing:
rms(total) = 0.16616E+00 rms(broyden)= 0.16546E+00
rms(prec ) = 0.23325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0419
2.4522 2.0515 1.3302 0.9925 0.9925 0.7184 0.7184 0.3924 0.3855 0.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.48195921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.40400559
PAW double counting = 8837.19110709 -8849.23042013
entropy T*S EENTRO = 0.00847948
eigenvalues EBANDS = -1197.52678992
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34166554 eV
energy without entropy = -59.35014502 energy(sigma->0) = -59.34449203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1031
total energy-change (2. order) : 0.6812504E-02 (-0.1457313E-01)
number of electron 76.0000163 magnetization
augmentation part 11.1749942 magnetization
Broyden mixing:
rms(total) = 0.90350E-01 rms(broyden)= 0.87810E-01
rms(prec ) = 0.12970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
2.7909 2.2448 1.6784 1.1273 1.1273 0.7766 0.7766 0.5558 0.4000 0.3839
0.3839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.42931731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39457609
PAW double counting = 8831.58745511 -8843.64082230
entropy T*S EENTRO = 0.04505528
eigenvalues EBANDS = -1197.58571147
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33485303 eV
energy without entropy = -59.37990831 energy(sigma->0) = -59.34987146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.9458788E-02 (-0.3317227E-03)
number of electron 76.0000163 magnetization
augmentation part 11.1760575 magnetization
Broyden mixing:
rms(total) = 0.10162E+00 rms(broyden)= 0.10150E+00
rms(prec ) = 0.14613E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.9780 2.5799 1.8330 1.3300 1.0803 0.8072 0.8072 0.6310 0.6310 0.3949
0.3848 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.36652024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.38522022
PAW double counting = 8825.30608118 -8837.36381486
entropy T*S EENTRO = 0.04258360
eigenvalues EBANDS = -1197.64177329
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34431182 eV
energy without entropy = -59.38689542 energy(sigma->0) = -59.35850636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3758991E-02 (-0.7033381E-03)
number of electron 76.0000164 magnetization
augmentation part 11.1693464 magnetization
Broyden mixing:
rms(total) = 0.51526E-01 rms(broyden)= 0.51367E-01
rms(prec ) = 0.73694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1626
3.4820 2.3691 1.9611 1.3489 0.9659 0.9659 0.8846 0.7080 0.7080 0.3844
0.3844 0.3964 0.5550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.24887742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37867898
PAW double counting = 8826.47885123 -8838.53433192
entropy T*S EENTRO = 0.03134191
eigenvalues EBANDS = -1197.74012718
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34055283 eV
energy without entropy = -59.37189474 energy(sigma->0) = -59.35100014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.3131837E-02 (-0.1573541E-02)
number of electron 76.0000165 magnetization
augmentation part 11.1585783 magnetization
Broyden mixing:
rms(total) = 0.36325E-01 rms(broyden)= 0.35181E-01
rms(prec ) = 0.50711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
3.6926 2.4081 2.4081 1.2109 1.2109 1.0147 0.7754 0.7754 0.7825 0.7119
0.7119 0.3845 0.3845 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22606762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37665617
PAW double counting = 8828.55022721 -8840.60008504
entropy T*S EENTRO = 0.01838794
eigenvalues EBANDS = -1197.75671490
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34368467 eV
energy without entropy = -59.36207261 energy(sigma->0) = -59.34981398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2367537E-02 (-0.9306835E-04)
number of electron 76.0000165 magnetization
augmentation part 11.1611312 magnetization
Broyden mixing:
rms(total) = 0.16011E-01 rms(broyden)= 0.16007E-01
rms(prec ) = 0.22832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
4.8318 2.5155 2.3107 1.1841 1.1841 1.2456 1.0839 1.0839 0.7480 0.7480
0.3845 0.3845 0.3962 0.6843 0.6278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.23217828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37553986
PAW double counting = 8832.05370428 -8844.10461234
entropy T*S EENTRO = 0.02231686
eigenvalues EBANDS = -1197.75473415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34605221 eV
energy without entropy = -59.36836906 energy(sigma->0) = -59.35349116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.6044936E-03 (-0.8007032E-04)
number of electron 76.0000165 magnetization
augmentation part 11.1632156 magnetization
Broyden mixing:
rms(total) = 0.36813E-02 rms(broyden)= 0.32488E-02
rms(prec ) = 0.46863E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3980
5.8411 2.8707 2.1481 2.1481 1.2489 1.2489 0.9889 0.9333 0.9333 0.7667
0.7667 0.3845 0.3845 0.3961 0.6540 0.6540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22728809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37477650
PAW double counting = 8833.25187597 -8845.30535731
entropy T*S EENTRO = 0.02496074
eigenvalues EBANDS = -1197.75953607
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34665670 eV
energy without entropy = -59.37161744 energy(sigma->0) = -59.35497694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5649796E-03 (-0.2206304E-04)
number of electron 76.0000165 magnetization
augmentation part 11.1621782 magnetization
Broyden mixing:
rms(total) = 0.59440E-02 rms(broyden)= 0.59221E-02
rms(prec ) = 0.84788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4328
6.4914 2.9291 2.1450 2.1450 1.3707 1.3707 1.1129 0.7781 0.7781 0.8926
0.8926 0.9530 0.3845 0.3845 0.3961 0.6666 0.6666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.21446381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37372270
PAW double counting = 8833.63164731 -8845.68517021
entropy T*S EENTRO = 0.02406574
eigenvalues EBANDS = -1197.77093497
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34722168 eV
energy without entropy = -59.37128742 energy(sigma->0) = -59.35524359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1019629E-03 (-0.2697738E-05)
number of electron 76.0000165 magnetization
augmentation part 11.1618598 magnetization
Broyden mixing:
rms(total) = 0.78537E-02 rms(broyden)= 0.78484E-02
rms(prec ) = 0.11246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
6.8812 3.3818 2.4681 2.4681 1.6347 1.6347 0.9642 0.9642 0.7761 0.7761
0.9616 0.9616 0.9494 0.3845 0.3845 0.3961 0.6654 0.6654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22024602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37407235
PAW double counting = 8833.29081609 -8845.34488777
entropy T*S EENTRO = 0.02400259
eigenvalues EBANDS = -1197.76499243
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34732364 eV
energy without entropy = -59.37132623 energy(sigma->0) = -59.35532450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.5891383E-04 (-0.1498641E-04)
number of electron 76.0000165 magnetization
augmentation part 11.1629519 magnetization
Broyden mixing:
rms(total) = 0.10409E-02 rms(broyden)= 0.73487E-03
rms(prec ) = 0.91669E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5233
7.3975 3.5989 2.5987 2.0793 1.7218 1.7218 1.0679 1.0679 0.8848 0.8848
0.7845 0.7845 1.0069 0.3845 0.3845 0.3961 0.8539 0.6620 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22131650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37397324
PAW double counting = 8832.77788748 -8844.83172391
entropy T*S EENTRO = 0.02516777
eigenvalues EBANDS = -1197.76528219
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34738256 eV
energy without entropy = -59.37255032 energy(sigma->0) = -59.35577181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5223821E-04 (-0.4245214E-06)
number of electron 76.0000165 magnetization
augmentation part 11.1630345 magnetization
Broyden mixing:
rms(total) = 0.11571E-02 rms(broyden)= 0.11377E-02
rms(prec ) = 0.15925E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5458
7.6605 3.6541 2.8488 2.1765 1.7488 1.7488 1.1632 1.1632 0.9719 0.9719
0.9531 0.9049 0.9049 0.7766 0.7766 0.3845 0.3845 0.3961 0.6636 0.6636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22223698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37395231
PAW double counting = 8832.85082400 -8844.90455563
entropy T*S EENTRO = 0.02520256
eigenvalues EBANDS = -1197.76453262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34743479 eV
energy without entropy = -59.37263736 energy(sigma->0) = -59.35583565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.1718638E-04 (-0.2070321E-06)
number of electron 76.0000165 magnetization
augmentation part 11.1631115 magnetization
Broyden mixing:
rms(total) = 0.16163E-02 rms(broyden)= 0.16136E-02
rms(prec ) = 0.23010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
7.8784 4.0653 2.8044 2.0847 2.0847 1.7776 1.5130 0.9901 0.9901 0.9515
0.9515 0.7787 0.7787 0.3845 0.3845 0.3961 1.0257 1.0257 0.8059 0.6644
0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22141833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37388303
PAW double counting = 8832.55261739 -8844.60624294
entropy T*S EENTRO = 0.02520691
eigenvalues EBANDS = -1197.76540961
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34745198 eV
energy without entropy = -59.37265890 energy(sigma->0) = -59.35585429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.5004683E-05 (-0.4083383E-06)
number of electron 76.0000165 magnetization
augmentation part 11.1631115 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1931.56140778
-Hartree energ DENC = -7549.22071115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.37390104
PAW double counting = 8832.58945464 -8844.64301949
entropy T*S EENTRO = 0.02494512
eigenvalues EBANDS = -1197.76593870
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.34745699 eV
energy without entropy = -59.37240210 energy(sigma->0) = -59.35577202
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.6839 2 -95.6816 3 -77.6149 4 -86.7919 5 -86.6818
6 -86.6174 7 -84.8316 8 -84.6584 9 -88.6238 10 -84.6729
11 -86.4962 12 -83.8851
E-fermi : -7.2450 XC(G=0): -2.1678 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.5703 2.00000
2 -31.3848 2.00000
3 -30.7479 2.00000
4 -30.6203 2.00000
5 -30.5113 2.00000
6 -29.3160 2.00000
7 -28.6482 2.00000
8 -28.5622 2.00000
9 -26.8994 2.00000
10 -21.2395 2.00000
11 -15.5318 2.00000
12 -14.1218 2.00000
13 -14.0710 2.00000
14 -13.7898 2.00000
15 -13.3197 2.00000
16 -12.8725 2.00000
17 -12.8167 2.00000
18 -12.0598 2.00000
19 -11.8249 2.00000
20 -11.6239 2.00000
21 -11.5652 2.00000
22 -11.4948 2.00000
23 -11.4173 2.00000
24 -11.0136 2.00000
25 -10.9409 2.00000
26 -10.8478 2.00000
27 -10.5807 2.00000
28 -10.4960 2.00000
29 -10.0291 2.00000
30 -9.8179 2.00000
31 -9.5815 2.00000
32 -9.0758 2.00000
33 -8.7545 2.00000
34 -8.5524 2.00000
35 -8.1361 2.00000
36 -7.9309 2.00001
37 -7.6730 2.00991
38 -7.4065 1.98394
39 -7.0764 -0.00052
40 -1.4743 0.00000
41 -1.0892 0.00000
42 0.0143 0.00000
43 0.7915 0.00000
44 1.0041 0.00000
45 1.2909 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.5715 2.00000
2 -31.3863 2.00000
3 -30.7492 2.00000
4 -30.6215 2.00000
5 -30.5126 2.00000
6 -29.3173 2.00000
7 -28.6495 2.00000
8 -28.5637 2.00000
9 -26.9009 2.00000
10 -21.2399 2.00000
11 -15.5325 2.00000
12 -14.1227 2.00000
13 -14.0721 2.00000
14 -13.7908 2.00000
15 -13.3208 2.00000
16 -12.8734 2.00000
17 -12.8180 2.00000
18 -12.0609 2.00000
19 -11.8259 2.00000
20 -11.6253 2.00000
21 -11.5669 2.00000
22 -11.4962 2.00000
23 -11.4184 2.00000
24 -11.0151 2.00000
25 -10.9421 2.00000
26 -10.8488 2.00000
27 -10.5822 2.00000
28 -10.4976 2.00000
29 -10.0304 2.00000
30 -9.8190 2.00000
31 -9.5830 2.00000
32 -9.0771 2.00000
33 -8.7560 2.00000
34 -8.5538 2.00000
35 -8.1376 2.00000
36 -7.9325 2.00001
37 -7.6747 2.00960
38 -7.4083 1.98830
39 -7.0784 0.00398
40 -1.4943 0.00000
41 -1.0502 0.00000
42 0.0231 0.00000
43 0.8287 0.00000
44 0.8505 0.00000
45 1.2664 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.5716 2.00000
2 -31.3862 2.00000
3 -30.7493 2.00000
4 -30.6215 2.00000
5 -30.5128 2.00000
6 -29.3174 2.00000
7 -28.6496 2.00000
8 -28.5632 2.00000
9 -26.9008 2.00000
10 -21.2399 2.00000
11 -15.5327 2.00000
12 -14.1221 2.00000
13 -14.0721 2.00000
14 -13.7920 2.00000
15 -13.3216 2.00000
16 -12.8725 2.00000
17 -12.8180 2.00000
18 -12.0568 2.00000
19 -11.8233 2.00000
20 -11.6329 2.00000
21 -11.5662 2.00000
22 -11.4963 2.00000
23 -11.4156 2.00000
24 -11.0176 2.00000
25 -10.9433 2.00000
26 -10.8465 2.00000
27 -10.5819 2.00000
28 -10.4981 2.00000
29 -10.0309 2.00000
30 -9.8206 2.00000
31 -9.5846 2.00000
32 -9.0742 2.00000
33 -8.7562 2.00000
34 -8.5534 2.00000
35 -8.1371 2.00000
36 -7.9321 2.00001
37 -7.6756 2.00945
38 -7.4080 1.98772
39 -7.0796 0.00687
40 -1.4748 0.00000
41 -0.9450 0.00000
42 -0.3244 0.00000
43 0.9382 0.00000
44 1.1124 0.00000
45 1.3311 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.5715 2.00000
2 -31.3858 2.00000
3 -30.7494 2.00000
4 -30.6217 2.00000
5 -30.5127 2.00000
6 -29.3174 2.00000
7 -28.6497 2.00000
8 -28.5634 2.00000
9 -26.9009 2.00000
10 -21.2399 2.00000
11 -15.5327 2.00000
12 -14.1226 2.00000
13 -14.0720 2.00000
14 -13.7907 2.00000
15 -13.3211 2.00000
16 -12.8735 2.00000
17 -12.8180 2.00000
18 -12.0609 2.00000
19 -11.8259 2.00000
20 -11.6249 2.00000
21 -11.5664 2.00000
22 -11.4958 2.00000
23 -11.4187 2.00000
24 -11.0151 2.00000
25 -10.9420 2.00000
26 -10.8492 2.00000
27 -10.5823 2.00000
28 -10.4977 2.00000
29 -10.0304 2.00000
30 -9.8191 2.00000
31 -9.5829 2.00000
32 -9.0774 2.00000
33 -8.7562 2.00000
34 -8.5539 2.00000
35 -8.1375 2.00000
36 -7.9324 2.00001
37 -7.6744 2.00966
38 -7.4080 1.98775
39 -7.0782 0.00363
40 -1.4773 0.00000
41 -1.0551 0.00000
42 0.0302 0.00000
43 0.5475 0.00000
44 1.0393 0.00000
45 1.3637 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.5715 2.00000
2 -31.3860 2.00000
3 -30.7490 2.00000
4 -30.6218 2.00000
5 -30.5125 2.00000
6 -29.3173 2.00000
7 -28.6495 2.00000
8 -28.5634 2.00000
9 -26.9009 2.00000
10 -21.2398 2.00000
11 -15.5327 2.00000
12 -14.1221 2.00000
13 -14.0720 2.00000
14 -13.7917 2.00000
15 -13.3215 2.00000
16 -12.8724 2.00000
17 -12.8181 2.00000
18 -12.0569 2.00000
19 -11.8233 2.00000
20 -11.6328 2.00000
21 -11.5660 2.00000
22 -11.4959 2.00000
23 -11.4155 2.00000
24 -11.0173 2.00000
25 -10.9434 2.00000
26 -10.8464 2.00000
27 -10.5820 2.00000
28 -10.4982 2.00000
29 -10.0308 2.00000
30 -9.8201 2.00000
31 -9.5845 2.00000
32 -9.0742 2.00000
33 -8.7559 2.00000
34 -8.5535 2.00000
35 -8.1369 2.00000
36 -7.9320 2.00001
37 -7.6755 2.00946
38 -7.4076 1.98667
39 -7.0791 0.00564
40 -1.4901 0.00000
41 -0.9114 0.00000
42 -0.2844 0.00000
43 0.9406 0.00000
44 1.0265 0.00000
45 1.2793 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.5715 2.00000
2 -31.3862 2.00000
3 -30.7490 2.00000
4 -30.6216 2.00000
5 -30.5128 2.00000
6 -29.3170 2.00000
7 -28.6494 2.00000
8 -28.5636 2.00000
9 -26.9008 2.00000
10 -21.2398 2.00000
11 -15.5327 2.00000
12 -14.1220 2.00000
13 -14.0723 2.00000
14 -13.7916 2.00000
15 -13.3217 2.00000
16 -12.8721 2.00000
17 -12.8180 2.00000
18 -12.0569 2.00000
19 -11.8230 2.00000
20 -11.6331 2.00000
21 -11.5665 2.00000
22 -11.4960 2.00000
23 -11.4156 2.00000
24 -11.0174 2.00000
25 -10.9432 2.00000
26 -10.8465 2.00000
27 -10.5820 2.00000
28 -10.4979 2.00000
29 -10.0308 2.00000
30 -9.8204 2.00000
31 -9.5848 2.00000
32 -9.0737 2.00000
33 -8.7561 2.00000
34 -8.5532 2.00000
35 -8.1370 2.00000
36 -7.9322 2.00001
37 -7.6759 2.00939
38 -7.4079 1.98748
39 -7.0787 0.00473
40 -1.4743 0.00000
41 -0.9145 0.00000
42 -0.2881 0.00000
43 0.6932 0.00000
44 1.1697 0.00000
45 1.4029 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.5715 2.00000
2 -31.3861 2.00000
3 -30.7492 2.00000
4 -30.6214 2.00000
5 -30.5126 2.00000
6 -29.3170 2.00000
7 -28.6498 2.00000
8 -28.5635 2.00000
9 -26.9008 2.00000
10 -21.2399 2.00000
11 -15.5324 2.00000
12 -14.1226 2.00000
13 -14.0718 2.00000
14 -13.7907 2.00000
15 -13.3209 2.00000
16 -12.8734 2.00000
17 -12.8178 2.00000
18 -12.0607 2.00000
19 -11.8258 2.00000
20 -11.6252 2.00000
21 -11.5669 2.00000
22 -11.4959 2.00000
23 -11.4185 2.00000
24 -11.0153 2.00000
25 -10.9419 2.00000
26 -10.8491 2.00000
27 -10.5822 2.00000
28 -10.4975 2.00000
29 -10.0303 2.00000
30 -9.8189 2.00000
31 -9.5828 2.00000
32 -9.0773 2.00000
33 -8.7560 2.00000
34 -8.5539 2.00000
35 -8.1377 2.00000
36 -7.9323 2.00001
37 -7.6746 2.00963
38 -7.4078 1.98727
39 -7.0783 0.00375
40 -1.4927 0.00000
41 -1.0190 0.00000
42 0.0397 0.00000
43 0.6500 0.00000
44 1.0044 0.00000
45 1.1687 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.5706 2.00000
2 -31.3852 2.00000
3 -30.7480 2.00000
4 -30.6204 2.00000
5 -30.5116 2.00000
6 -29.3162 2.00000
7 -28.6484 2.00000
8 -28.5624 2.00000
9 -26.8997 2.00000
10 -21.2395 2.00000
11 -15.5321 2.00000
12 -14.1213 2.00000
13 -14.0714 2.00000
14 -13.7911 2.00000
15 -13.3208 2.00000
16 -12.8713 2.00000
17 -12.8171 2.00000
18 -12.0562 2.00000
19 -11.8223 2.00000
20 -11.6320 2.00000
21 -11.5653 2.00000
22 -11.4950 2.00000
23 -11.4148 2.00000
24 -11.0163 2.00000
25 -10.9425 2.00000
26 -10.8455 2.00000
27 -10.5812 2.00000
28 -10.4967 2.00000
29 -10.0299 2.00000
30 -9.8193 2.00000
31 -9.5836 2.00000
32 -9.0729 2.00000
33 -8.7548 2.00000
34 -8.5520 2.00000
35 -8.1357 2.00000
36 -7.9308 2.00001
37 -7.6743 2.00968
38 -7.4064 1.98380
39 -7.0775 0.00208
40 -1.4861 0.00000
41 -0.8834 0.00000
42 -0.2528 0.00000
43 0.7729 0.00000
44 1.1538 0.00000
45 1.3502 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
19.970 27.872 0.002 -0.000 -0.001 0.003 -0.001 -0.003
27.872 38.905 0.002 -0.001 -0.002 0.004 -0.001 -0.004
0.002 0.002 4.399 -0.001 0.001 8.209 -0.003 0.002
-0.000 -0.001 -0.001 4.401 0.000 -0.003 8.214 0.001
-0.001 -0.002 0.001 0.000 4.401 0.002 0.001 8.213
0.003 0.004 8.209 -0.003 0.002 15.328 -0.005 0.004
-0.001 -0.001 -0.003 8.214 0.001 -0.005 15.337 0.001
-0.003 -0.004 0.002 0.001 8.213 0.004 0.001 15.335
total augmentation occupancy for first ion, spin component: 1
13.421 -7.343 1.298 0.210 -0.472 -0.536 -0.079 0.194
-7.343 4.265 -0.886 -0.146 0.346 0.343 0.048 -0.130
1.298 -0.886 5.192 -0.619 0.766 -1.669 0.254 -0.338
0.210 -0.146 -0.619 6.748 0.067 0.255 -2.337 -0.032
-0.472 0.346 0.766 0.067 6.319 -0.339 -0.032 -2.149
-0.536 0.343 -1.669 0.255 -0.339 0.568 -0.102 0.142
-0.079 0.048 0.254 -2.337 -0.032 -0.102 0.846 0.013
0.194 -0.130 -0.338 -0.032 -2.149 0.142 0.013 0.767
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald 115.95127 3101.44981 -1285.84460 38.00919 -84.94504 -275.29858
Hartree 1930.94218 4851.26763 767.00659 -16.41232 -12.68456 -183.89569
E(xc) -407.39738 -408.04922 -408.55448 0.18676 -0.10751 -0.35122
Local -3115.74716 -9060.93382 -569.68280 -8.10078 94.41993 447.20647
n-local -306.06255 -308.98261 -301.85721 0.28726 -0.18746 -0.45655
augment 149.01783 153.61130 150.45603 -1.10983 0.89416 1.36027
Kinetic 1600.50253 1646.30663 1618.82214 -10.69004 0.88682 11.31917
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7146485 -5.2516492 -9.5756963 2.1702498 -1.7236704 -0.1161467
in kB -20.3711216 -8.4140733 -15.3419636 3.4771251 -2.7616256 -0.1860876
external PRESSURE = -14.7090528 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
-----------------------------------------------------------------------------------------------
0.434E+02 -.340E+02 0.560E+01 -.427E+02 0.342E+02 -.561E+01 -.118E+01 0.574E-01 0.410E+00 0.123E-02 -.152E-02 0.234E-03
-.363E+01 0.627E+02 -.143E+02 -.454E+01 -.667E+02 0.149E+02 0.849E+01 0.286E+01 -.362E+00 -.154E-02 0.113E-02 -.185E-04
0.682E+02 -.165E+01 -.102E+03 -.843E+02 -.242E+02 0.123E+03 0.168E+02 0.256E+02 -.201E+02 -.127E-02 0.252E-02 -.193E-02
0.405E+02 -.201E+03 0.340E+03 -.372E+02 0.230E+03 -.386E+03 -.331E+01 -.281E+02 0.449E+02 0.703E-03 -.169E-02 0.803E-03
-.133E+03 -.205E+03 -.318E+03 0.158E+03 0.230E+03 0.356E+03 -.248E+02 -.250E+02 -.374E+02 0.250E-03 -.272E-02 -.884E-03
0.395E+03 -.486E+02 -.109E+03 -.444E+03 0.372E+02 0.124E+03 0.492E+02 0.113E+02 -.154E+02 0.243E-02 -.862E-03 -.281E-03
0.340E+03 -.414E+02 -.235E+03 -.371E+03 0.631E+02 0.256E+03 0.319E+02 -.214E+02 -.212E+02 0.410E-03 0.238E-02 -.649E-03
0.298E+02 0.269E+03 -.324E+03 -.270E+02 -.301E+03 0.358E+03 -.333E+01 0.318E+02 -.340E+02 -.248E-02 -.570E-03 0.131E-02
-.489E+03 -.155E+03 0.952E+02 0.540E+03 0.165E+03 -.111E+03 -.505E+02 -.934E+01 0.162E+02 -.551E-02 0.344E-03 0.124E-02
0.271E+03 0.196E+03 0.329E+03 -.299E+03 -.211E+03 -.363E+03 0.278E+02 0.140E+02 0.346E+02 -.854E-03 0.741E-03 -.598E-03
-.154E+03 -.136E+02 0.388E+03 0.178E+03 0.310E+02 -.412E+03 -.249E+02 -.160E+02 0.230E+02 -.305E-02 0.729E-02 0.253E-03
-.413E+03 0.182E+03 -.444E+02 0.433E+03 -.187E+03 0.457E+02 -.205E+02 0.465E+01 -.128E+01 -.193E-03 0.686E-03 -.187E-03
-----------------------------------------------------------------------------------------------
-.562E+01 0.947E+01 0.106E+02 0.000E+00 -.568E-13 -.426E-13 0.565E+01 -.950E+01 -.106E+02 -.987E-02 0.772E-02 -.711E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06851 7.68853 5.32079 -0.553993 0.238690 0.394200
3.40480 3.53857 5.16595 0.320155 -1.167692 0.248800
4.00601 6.13952 5.30589 0.701449 -0.193127 0.600019
3.16392 8.49497 3.99238 -0.044589 0.293343 -0.667799
3.84431 8.43919 6.47416 0.022501 0.008266 0.111076
1.59667 7.36291 5.76406 -0.026601 0.011264 -0.132032
2.29744 4.48659 5.91587 0.759484 0.181174 -0.357448
3.47523 2.43372 6.31628 -0.459978 -0.546788 0.267061
5.23335 6.50850 4.89074 0.662276 0.576708 -0.043407
2.47804 3.00066 3.95982 0.430761 -0.597264 0.283091
4.30174 4.50130 4.13153 -0.713557 1.379438 -0.655942
5.37402 3.13305 5.23524 -1.097908 -0.184010 -0.047619
-----------------------------------------------------------------------------------
total drift: 0.014293 -0.021364 0.001636
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.3474569853 eV
energy without entropy= -59.3724021039 energy(sigma->0) = -59.35577202
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.639 0.964 0.512 2.115
2 0.586 0.863 0.478 1.927
3 1.095 1.804 0.031 2.930
4 1.477 3.751 0.007 5.234
5 1.478 3.739 0.006 5.223
6 1.477 3.743 0.007 5.227
7 1.474 3.743 0.005 5.223
8 1.476 3.751 0.006 5.232
9 1.497 3.637 0.016 5.151
10 1.473 3.749 0.005 5.228
11 1.494 3.683 0.006 5.183
12 1.489 3.630 0.002 5.121
--------------------------------------------------
tot 15.66 37.06 1.08 53.79
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 204.473
User time (sec): 203.489
System time (sec): 0.984
Elapsed time (sec): 204.677
Maximum memory used (kb): 926328.
Average memory used (kb): N/A
Minor page faults: 180380
Major page faults: 0
Voluntary context switches: 3365