iterations/neb0_image05_iter237_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:33:36
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 0.473 0.253 0.491- 6 1.64 5 1.65
2 0.573 0.503 0.509- 6 1.65 8 1.65
3 0.271 0.366 0.630- 5 1.63 7 1.64
4 0.175 0.604 0.530- 18 0.97 7 1.66
5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.63 1 1.65
6 0.606 0.346 0.470- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.237 0.523 0.661- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.571 0.657 0.450- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.338 0.123 0.664- 5 1.49
10 0.231 0.184 0.454- 5 1.49
11 0.648 0.336 0.327- 6 1.50
12 0.713 0.294 0.560- 6 1.49
13 0.137 0.527 0.770- 7 1.48
14 0.364 0.592 0.695- 7 1.48
15 0.500 0.744 0.548- 8 1.49
16 0.493 0.655 0.322- 8 1.50
17 0.711 0.707 0.427- 8 1.50
18 0.243 0.628 0.464- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473244190 0.253435110 0.491053870
0.572910900 0.502777600 0.509427660
0.271462300 0.365570250 0.630267790
0.174704220 0.603598530 0.529625100
0.325718440 0.229079060 0.559870560
0.606228190 0.346220540 0.469948340
0.236996840 0.523267820 0.660835790
0.571140100 0.656709000 0.450253970
0.338313320 0.123197710 0.663730110
0.231405000 0.184164940 0.453597440
0.647828450 0.336144360 0.326699140
0.713033890 0.294463690 0.559516660
0.136928680 0.526995800 0.769554540
0.363603660 0.592224730 0.694788690
0.500252160 0.743744930 0.548013270
0.493266780 0.655229020 0.322306730
0.710537710 0.707479840 0.427458590
0.242511220 0.628215130 0.464109930
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)
0.47324419 0.25343511 0.49105387
0.57291090 0.50277760 0.50942766
0.27146230 0.36557025 0.63026779
0.17470422 0.60359853 0.52962510
0.32571844 0.22907906 0.55987056
0.60622819 0.34622054 0.46994834
0.23699684 0.52326782 0.66083579
0.57114010 0.65670900 0.45025397
0.33831332 0.12319771 0.66373011
0.23140500 0.18416494 0.45359744
0.64782845 0.33614436 0.32669914
0.71303389 0.29446369 0.55951666
0.13692868 0.52699580 0.76955454
0.36360366 0.59222473 0.69478869
0.50025216 0.74374493 0.54801327
0.49326678 0.65522902 0.32230673
0.71053771 0.70747984 0.42745859
0.24251122 0.62821513 0.46410993
position of ions in cartesian coordinates (Angst):
4.73244190 2.53435110 4.91053870
5.72910900 5.02777600 5.09427660
2.71462300 3.65570250 6.30267790
1.74704220 6.03598530 5.29625100
3.25718440 2.29079060 5.59870560
6.06228190 3.46220540 4.69948340
2.36996840 5.23267820 6.60835790
5.71140100 6.56709000 4.50253970
3.38313320 1.23197710 6.63730110
2.31405000 1.84164940 4.53597440
6.47828450 3.36144360 3.26699140
7.13033890 2.94463690 5.59516660
1.36928680 5.26995800 7.69554540
3.63603660 5.92224730 6.94788690
5.00252160 7.43744930 5.48013270
4.93266780 6.55229020 3.22306730
7.10537710 7.07479840 4.27458590
2.42511220 6.28215130 4.64109930
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3680263E+03 (-0.1430315E+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 = 917.01110567
-Hartree energ DENC = -2711.60474574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90953630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00249770
eigenvalues EBANDS = -270.01686375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.02634817 eV
energy without entropy = 368.02385047 energy(sigma->0) = 368.02551560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3645468E+03 (-0.3497576E+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 = 917.01110567
-Hartree energ DENC = -2711.60474574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90953630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00175610
eigenvalues EBANDS = -634.56294490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47952542 eV
energy without entropy = 3.47776933 energy(sigma->0) = 3.47894006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9901291E+02 (-0.9866868E+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 = 917.01110567
-Hartree energ DENC = -2711.60474574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90953630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01447550
eigenvalues EBANDS = -733.58856991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.53338019 eV
energy without entropy = -95.54785569 energy(sigma->0) = -95.53820536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4580353E+01 (-0.4568935E+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 = 917.01110567
-Hartree energ DENC = -2711.60474574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90953630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01672832
eigenvalues EBANDS = -738.17117551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11373297 eV
energy without entropy = -100.13046129 energy(sigma->0) = -100.11930908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9077454E-01 (-0.9072936E-01)
number of electron 49.9999965 magnetization
augmentation part 2.6708217 magnetization
Broyden mixing:
rms(total) = 0.22208E+01 rms(broyden)= 0.22198E+01
rms(prec ) = 0.27304E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2711.60474574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90953630
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01652442
eigenvalues EBANDS = -738.26174615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20450750 eV
energy without entropy = -100.22103193 energy(sigma->0) = -100.21001565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8598826E+01 (-0.3106906E+01)
number of electron 49.9999968 magnetization
augmentation part 2.1052999 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2814.19274153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65733819
PAW double counting = 3103.85954702 -3042.26785694
entropy T*S EENTRO = 0.02102351
eigenvalues EBANDS = -632.32924882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.60568171 eV
energy without entropy = -91.62670521 energy(sigma->0) = -91.61268954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8248741E+00 (-0.1749094E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0222983 magnetization
Broyden mixing:
rms(total) = 0.48220E+00 rms(broyden)= 0.48214E+00
rms(prec ) = 0.58791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
1.1315 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2840.01253391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72593282
PAW double counting = 4714.71835374 -4653.22612573
entropy T*S EENTRO = 0.01821746
eigenvalues EBANDS = -607.65090890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78080765 eV
energy without entropy = -90.79902511 energy(sigma->0) = -90.78688014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3772500E+00 (-0.5505709E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0444608 magnetization
Broyden mixing:
rms(total) = 0.16468E+00 rms(broyden)= 0.16466E+00
rms(prec ) = 0.22536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.1995 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2855.30957276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97825781
PAW double counting = 5442.52267706 -5381.04135824
entropy T*S EENTRO = 0.01649974
eigenvalues EBANDS = -593.21631817
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40355769 eV
energy without entropy = -90.42005743 energy(sigma->0) = -90.40905761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8387880E-01 (-0.1295478E-01)
number of electron 49.9999968 magnetization
augmentation part 2.0475119 magnetization
Broyden mixing:
rms(total) = 0.42909E-01 rms(broyden)= 0.42886E-01
rms(prec ) = 0.85718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
2.3864 1.1061 1.1061 1.5161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2871.11834268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98749974
PAW double counting = 5746.85881793 -5685.43725651
entropy T*S EENTRO = 0.01686361
eigenvalues EBANDS = -578.27351786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31967890 eV
energy without entropy = -90.33654250 energy(sigma->0) = -90.32530010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6915810E-02 (-0.4483037E-02)
number of electron 49.9999968 magnetization
augmentation part 2.0370109 magnetization
Broyden mixing:
rms(total) = 0.31737E-01 rms(broyden)= 0.31719E-01
rms(prec ) = 0.55232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
2.2795 2.2795 0.9459 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2879.83705552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35232498
PAW double counting = 5783.96805923 -5722.56172587
entropy T*S EENTRO = 0.01829466
eigenvalues EBANDS = -569.89891743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31276309 eV
energy without entropy = -90.33105774 energy(sigma->0) = -90.31886131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3446023E-02 (-0.8023527E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0408010 magnetization
Broyden mixing:
rms(total) = 0.12449E-01 rms(broyden)= 0.12442E-01
rms(prec ) = 0.33245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5541
2.6488 1.9817 1.0060 1.2389 1.2246 1.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2880.68979020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28299968
PAW double counting = 5725.36959791 -5663.92627551
entropy T*S EENTRO = 0.02030768
eigenvalues EBANDS = -569.01930553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31620911 eV
energy without entropy = -90.33651678 energy(sigma->0) = -90.32297833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1937609E-02 (-0.6533674E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0437082 magnetization
Broyden mixing:
rms(total) = 0.14095E-01 rms(broyden)= 0.14080E-01
rms(prec ) = 0.27350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4437
2.6345 2.3447 1.1508 1.1508 1.0669 1.0669 0.6911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2883.39699266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37042014
PAW double counting = 5731.67062665 -5670.21990638
entropy T*S EENTRO = 0.02303540
eigenvalues EBANDS = -566.41158674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31814672 eV
energy without entropy = -90.34118212 energy(sigma->0) = -90.32582518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.1464415E-02 (-0.1930473E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0418079 magnetization
Broyden mixing:
rms(total) = 0.10470E-01 rms(broyden)= 0.10456E-01
rms(prec ) = 0.22814E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
2.6100 2.3475 1.2604 1.1897 1.1897 1.0025 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2884.28067317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36843020
PAW double counting = 5719.87165897 -5658.42001211
entropy T*S EENTRO = 0.02558576
eigenvalues EBANDS = -565.53085765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31961113 eV
energy without entropy = -90.34519689 energy(sigma->0) = -90.32813972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1432273E-02 (-0.1100083E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0410145 magnetization
Broyden mixing:
rms(total) = 0.75274E-02 rms(broyden)= 0.75212E-02
rms(prec ) = 0.16458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6167
3.1168 2.5742 2.5742 0.9881 0.9881 1.2061 1.2061 1.0746 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2885.11093950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38443570
PAW double counting = 5724.71858704 -5663.26638095
entropy T*S EENTRO = 0.02649588
eigenvalues EBANDS = -564.71949845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32104341 eV
energy without entropy = -90.34753928 energy(sigma->0) = -90.32987537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.3440365E-02 (-0.1784121E-03)
number of electron 49.9999968 magnetization
augmentation part 2.0398888 magnetization
Broyden mixing:
rms(total) = 0.18114E-01 rms(broyden)= 0.18070E-01
rms(prec ) = 0.27786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4509
3.3378 2.5333 1.7266 1.3529 1.1369 1.1369 0.8805 0.8805 0.7617 0.7617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.53036930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41607043
PAW double counting = 5730.39662912 -5668.94622393
entropy T*S EENTRO = 0.02495288
eigenvalues EBANDS = -563.33179984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32448377 eV
energy without entropy = -90.34943665 energy(sigma->0) = -90.33280140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8920994E-03 (-0.6978165E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0399526 magnetization
Broyden mixing:
rms(total) = 0.10214E-01 rms(broyden)= 0.10207E-01
rms(prec ) = 0.14449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4257
3.5001 2.5165 1.7294 1.7294 1.1289 1.1289 0.9233 0.8870 0.8870 0.6260
0.6260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.35460912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40623186
PAW double counting = 5725.74852259 -5664.29609885
entropy T*S EENTRO = 0.02563518
eigenvalues EBANDS = -563.49953019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32359167 eV
energy without entropy = -90.34922685 energy(sigma->0) = -90.33213673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.8935142E-03 (-0.3364431E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0400701 magnetization
Broyden mixing:
rms(total) = 0.62418E-02 rms(broyden)= 0.62372E-02
rms(prec ) = 0.92927E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
4.2400 2.6483 2.0983 1.1190 1.1190 1.1842 1.1842 1.0212 1.0212 0.9344
0.7376 0.7376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.44987837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40535532
PAW double counting = 5725.21256853 -5663.76065106
entropy T*S EENTRO = 0.02574307
eigenvalues EBANDS = -563.40387955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32448519 eV
energy without entropy = -90.35022825 energy(sigma->0) = -90.33306621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9476374E-03 (-0.3198291E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0411785 magnetization
Broyden mixing:
rms(total) = 0.29496E-02 rms(broyden)= 0.29459E-02
rms(prec ) = 0.51230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6375
5.4049 2.6050 2.6050 1.5022 1.5022 1.0910 1.0910 1.1563 1.1563 0.9486
0.8379 0.6935 0.6935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.56156414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40025589
PAW double counting = 5722.02482327 -5660.57036117
entropy T*S EENTRO = 0.02578888
eigenvalues EBANDS = -563.29063243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32543282 eV
energy without entropy = -90.35122170 energy(sigma->0) = -90.33402912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1287496E-02 (-0.1830195E-04)
number of electron 49.9999968 magnetization
augmentation part 2.0414795 magnetization
Broyden mixing:
rms(total) = 0.25260E-02 rms(broyden)= 0.25200E-02
rms(prec ) = 0.34418E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
6.0013 2.8994 2.5011 1.5134 1.5134 1.1160 1.1160 1.1949 1.1949 0.9050
0.9157 0.9157 0.6934 0.6934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.68583863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39897835
PAW double counting = 5723.56542155 -5662.11092967
entropy T*S EENTRO = 0.02601126
eigenvalues EBANDS = -563.16662004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32672032 eV
energy without entropy = -90.35273158 energy(sigma->0) = -90.33539074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2836988E-03 (-0.3799410E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0412145 magnetization
Broyden mixing:
rms(total) = 0.23536E-02 rms(broyden)= 0.23528E-02
rms(prec ) = 0.31623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6308
6.1530 2.9196 2.4808 1.5951 1.5951 1.2023 1.2023 0.6944 0.6944 1.1589
1.1589 0.9450 0.9310 0.9310 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.72274517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39972506
PAW double counting = 5724.67893793 -5663.22505965
entropy T*S EENTRO = 0.02602561
eigenvalues EBANDS = -563.13014466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32700402 eV
energy without entropy = -90.35302962 energy(sigma->0) = -90.33567922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.2165966E-03 (-0.1232901E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0411465 magnetization
Broyden mixing:
rms(total) = 0.16323E-02 rms(broyden)= 0.16323E-02
rms(prec ) = 0.23628E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7916
7.2611 3.9279 2.6045 1.9952 1.5947 1.5947 1.1200 1.1200 0.6915 0.6915
1.1032 1.1032 1.0476 1.0476 0.8818 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.71495758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39875772
PAW double counting = 5725.35591885 -5663.90161011
entropy T*S EENTRO = 0.02601146
eigenvalues EBANDS = -563.13759782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32722061 eV
energy without entropy = -90.35323207 energy(sigma->0) = -90.33589110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.2463872E-03 (-0.5520773E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0409572 magnetization
Broyden mixing:
rms(total) = 0.85436E-03 rms(broyden)= 0.85230E-03
rms(prec ) = 0.97574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7516
7.5695 3.9164 2.5172 2.2659 1.6240 1.6240 1.1319 1.1319 0.6921 0.6921
1.0589 1.0589 1.0320 1.0320 0.8858 0.7830 0.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.71342230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39829274
PAW double counting = 5726.37162293 -5664.91727205
entropy T*S EENTRO = 0.02596996
eigenvalues EBANDS = -563.13891514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32746700 eV
energy without entropy = -90.35343696 energy(sigma->0) = -90.33612366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1763866E-04 (-0.1243076E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0409493 magnetization
Broyden mixing:
rms(total) = 0.96985E-03 rms(broyden)= 0.96940E-03
rms(prec ) = 0.11365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
7.6101 3.8747 2.4440 2.3110 1.6973 1.6973 1.1787 1.1787 0.6920 0.6920
1.0681 1.0681 1.0199 1.0199 0.9015 0.8241 0.7722 0.7722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.71322613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39819547
PAW double counting = 5725.80915699 -5664.35488645
entropy T*S EENTRO = 0.02595596
eigenvalues EBANDS = -563.13893735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32748464 eV
energy without entropy = -90.35344060 energy(sigma->0) = -90.33613663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.1925452E-04 (-0.2540396E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0409696 magnetization
Broyden mixing:
rms(total) = 0.62017E-03 rms(broyden)= 0.62002E-03
rms(prec ) = 0.78624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8192
8.0077 4.3021 2.6257 2.6257 2.1315 2.1315 0.6918 0.6918 1.0866 1.0866
1.0860 1.0860 1.1736 1.1736 0.9644 0.9644 0.9751 0.9250 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.71003651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39797749
PAW double counting = 5724.89019695 -5663.43602084
entropy T*S EENTRO = 0.02593943
eigenvalues EBANDS = -563.14181729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32750389 eV
energy without entropy = -90.35344333 energy(sigma->0) = -90.33615037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.2380401E-04 (-0.1654787E-05)
number of electron 49.9999968 magnetization
augmentation part 2.0411267 magnetization
Broyden mixing:
rms(total) = 0.75446E-03 rms(broyden)= 0.75402E-03
rms(prec ) = 0.95069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7399
8.0159 4.2941 2.3930 2.3930 2.3311 2.3311 0.6919 0.6919 1.1280 1.1280
1.0429 1.0429 1.1821 1.1821 0.9107 0.9107 0.9880 0.9336 0.8314 0.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.69154297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39692544
PAW double counting = 5723.76694974 -5662.31263807
entropy T*S EENTRO = 0.02592286
eigenvalues EBANDS = -563.15940157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32752770 eV
energy without entropy = -90.35345056 energy(sigma->0) = -90.33616865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) : 0.1409280E-06 (-0.2602260E-06)
number of electron 49.9999968 magnetization
augmentation part 2.0411267 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.01110567
-Hartree energ DENC = -2886.69283144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39699703
PAW double counting = 5723.92294846 -5662.46863569
entropy T*S EENTRO = 0.02592491
eigenvalues EBANDS = -563.15818771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32752756 eV
energy without entropy = -90.35345247 energy(sigma->0) = -90.33616919
--------------------------------------------------------------------------------------------------------
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 -79.7787 2 -79.7937 3 -79.6071 4 -79.4516 5 -93.1523
6 -93.2249 7 -92.7985 8 -92.9003 9 -39.6807 10 -39.7105
11 -39.7604 12 -39.7434 13 -39.5575 14 -39.2458 15 -39.8625
16 -39.8576 17 -39.8395 18 -43.7905
E-fermi : -5.7973 XC(G=0): -2.6314 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -23.9624 2.00000
3 -23.6770 2.00000
4 -23.3442 2.00000
5 -14.1368 2.00000
6 -13.4327 2.00000
7 -12.4868 2.00000
8 -11.5432 2.00000
9 -10.5770 2.00000
10 -9.7108 2.00000
11 -9.6183 2.00000
12 -9.2848 2.00000
13 -8.9260 2.00000
14 -8.7855 2.00000
15 -8.4489 2.00000
16 -8.0815 2.00000
17 -7.8393 2.00000
18 -7.8129 2.00000
19 -7.2382 2.00000
20 -6.8901 2.00000
21 -6.7274 2.00000
22 -6.5789 2.00000
23 -6.2980 2.00228
24 -6.0115 2.06204
25 -5.9423 1.93648
26 -0.1258 0.00000
27 0.0927 0.00000
28 0.3542 0.00000
29 0.5869 0.00000
30 0.7083 0.00000
31 1.3144 0.00000
32 1.4015 0.00000
33 1.5825 0.00000
34 1.6712 0.00000
35 1.8581 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9628 2.00000
3 -23.6775 2.00000
4 -23.3447 2.00000
5 -14.1370 2.00000
6 -13.4332 2.00000
7 -12.4875 2.00000
8 -11.5430 2.00000
9 -10.5780 2.00000
10 -9.7099 2.00000
11 -9.6174 2.00000
12 -9.2849 2.00000
13 -8.9297 2.00000
14 -8.7867 2.00000
15 -8.4495 2.00000
16 -8.0863 2.00000
17 -7.8365 2.00000
18 -7.8091 2.00000
19 -7.2407 2.00000
20 -6.8929 2.00000
21 -6.7281 2.00000
22 -6.5804 2.00000
23 -6.2987 2.00224
24 -6.0120 2.06233
25 -5.9442 1.94252
26 -0.0371 0.00000
27 0.2570 0.00000
28 0.3307 0.00000
29 0.5729 0.00000
30 0.8344 0.00000
31 0.9343 0.00000
32 1.2376 0.00000
33 1.5270 0.00000
34 1.6360 0.00000
35 1.7145 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9629 2.00000
3 -23.6775 2.00000
4 -23.3447 2.00000
5 -14.1366 2.00000
6 -13.4333 2.00000
7 -12.4883 2.00000
8 -11.5434 2.00000
9 -10.5732 2.00000
10 -9.7194 2.00000
11 -9.6160 2.00000
12 -9.2844 2.00000
13 -8.9234 2.00000
14 -8.7867 2.00000
15 -8.4522 2.00000
16 -8.0879 2.00000
17 -7.8400 2.00000
18 -7.8092 2.00000
19 -7.2387 2.00000
20 -6.8859 2.00000
21 -6.7321 2.00000
22 -6.5783 2.00000
23 -6.3010 2.00213
24 -6.0098 2.06091
25 -5.9405 1.93070
26 -0.0980 0.00000
27 0.1483 0.00000
28 0.5312 0.00000
29 0.5667 0.00000
30 0.6418 0.00000
31 1.0688 0.00000
32 1.3453 0.00000
33 1.4433 0.00000
34 1.5856 0.00000
35 1.7763 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2120 2.00000
2 -23.9629 2.00000
3 -23.6775 2.00000
4 -23.3446 2.00000
5 -14.1370 2.00000
6 -13.4329 2.00000
7 -12.4873 2.00000
8 -11.5438 2.00000
9 -10.5773 2.00000
10 -9.7111 2.00000
11 -9.6189 2.00000
12 -9.2852 2.00000
13 -8.9264 2.00000
14 -8.7861 2.00000
15 -8.4495 2.00000
16 -8.0820 2.00000
17 -7.8398 2.00000
18 -7.8137 2.00000
19 -7.2386 2.00000
20 -6.8910 2.00000
21 -6.7279 2.00000
22 -6.5795 2.00000
23 -6.2990 2.00223
24 -6.0121 2.06238
25 -5.9433 1.93977
26 -0.1291 0.00000
27 0.1051 0.00000
28 0.4886 0.00000
29 0.6693 0.00000
30 0.7445 0.00000
31 0.9501 0.00000
32 1.3786 0.00000
33 1.5132 0.00000
34 1.6615 0.00000
35 1.7458 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9627 2.00000
3 -23.6776 2.00000
4 -23.3447 2.00000
5 -14.1366 2.00000
6 -13.4334 2.00000
7 -12.4885 2.00000
8 -11.5426 2.00000
9 -10.5738 2.00000
10 -9.7180 2.00000
11 -9.6146 2.00000
12 -9.2840 2.00000
13 -8.9266 2.00000
14 -8.7873 2.00000
15 -8.4520 2.00000
16 -8.0924 2.00000
17 -7.8367 2.00000
18 -7.8049 2.00000
19 -7.2405 2.00000
20 -6.8875 2.00000
21 -6.7320 2.00000
22 -6.5792 2.00000
23 -6.3010 2.00213
24 -6.0091 2.06045
25 -5.9419 1.93512
26 0.0018 0.00000
27 0.2556 0.00000
28 0.4579 0.00000
29 0.6548 0.00000
30 0.7475 0.00000
31 1.0098 0.00000
32 1.2404 0.00000
33 1.2889 0.00000
34 1.4195 0.00000
35 1.5338 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9628 2.00000
3 -23.6775 2.00000
4 -23.3447 2.00000
5 -14.1366 2.00000
6 -13.4333 2.00000
7 -12.4883 2.00000
8 -11.5435 2.00000
9 -10.5730 2.00000
10 -9.7193 2.00000
11 -9.6161 2.00000
12 -9.2843 2.00000
13 -8.9234 2.00000
14 -8.7867 2.00000
15 -8.4523 2.00000
16 -8.0879 2.00000
17 -7.8399 2.00000
18 -7.8091 2.00000
19 -7.2386 2.00000
20 -6.8859 2.00000
21 -6.7318 2.00000
22 -6.5783 2.00000
23 -6.3012 2.00212
24 -6.0096 2.06074
25 -5.9406 1.93098
26 -0.1019 0.00000
27 0.1396 0.00000
28 0.5444 0.00000
29 0.7423 0.00000
30 0.8283 0.00000
31 1.0200 0.00000
32 1.1155 0.00000
33 1.3610 0.00000
34 1.4230 0.00000
35 1.6172 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -23.9628 2.00000
3 -23.6774 2.00000
4 -23.3448 2.00000
5 -14.1370 2.00000
6 -13.4331 2.00000
7 -12.4875 2.00000
8 -11.5430 2.00000
9 -10.5779 2.00000
10 -9.7099 2.00000
11 -9.6175 2.00000
12 -9.2849 2.00000
13 -8.9296 2.00000
14 -8.7866 2.00000
15 -8.4494 2.00000
16 -8.0864 2.00000
17 -7.8366 2.00000
18 -7.8090 2.00000
19 -7.2405 2.00000
20 -6.8931 2.00000
21 -6.7278 2.00000
22 -6.5804 2.00000
23 -6.2989 2.00223
24 -6.0115 2.06202
25 -5.9442 1.94271
26 -0.0393 0.00000
27 0.2159 0.00000
28 0.4686 0.00000
29 0.6101 0.00000
30 0.9285 0.00000
31 1.0236 0.00000
32 1.0981 0.00000
33 1.3316 0.00000
34 1.5161 0.00000
35 1.6529 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2116 2.00000
2 -23.9623 2.00000
3 -23.6771 2.00000
4 -23.3444 2.00000
5 -14.1365 2.00000
6 -13.4332 2.00000
7 -12.4883 2.00000
8 -11.5422 2.00000
9 -10.5734 2.00000
10 -9.7177 2.00000
11 -9.6144 2.00000
12 -9.2838 2.00000
13 -8.9264 2.00000
14 -8.7868 2.00000
15 -8.4518 2.00000
16 -8.0920 2.00000
17 -7.8361 2.00000
18 -7.8044 2.00000
19 -7.2398 2.00000
20 -6.8873 2.00000
21 -6.7310 2.00000
22 -6.5786 2.00000
23 -6.3005 2.00216
24 -6.0084 2.05990
25 -5.9413 1.93342
26 0.0044 0.00000
27 0.2148 0.00000
28 0.4918 0.00000
29 0.7878 0.00000
30 0.9383 0.00000
31 1.0608 0.00000
32 1.1360 0.00000
33 1.2566 0.00000
34 1.2638 0.00000
35 1.5390 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
13.695 -16.782 -0.033 -0.022 0.005 0.042 0.028 -0.006
-16.782 20.593 0.042 0.028 -0.006 -0.054 -0.035 0.008
-0.033 0.042 -10.272 0.012 -0.054 12.692 -0.016 0.073
-0.022 0.028 0.012 -10.254 0.044 -0.016 12.669 -0.059
0.005 -0.006 -0.054 0.044 -10.372 0.073 -0.059 12.826
0.042 -0.054 12.692 -0.016 0.073 -15.602 0.021 -0.098
0.028 -0.035 -0.016 12.669 -0.059 0.021 -15.570 0.079
-0.006 0.008 0.073 -0.059 12.826 -0.098 0.079 -15.781
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.118 0.077 -0.017 0.048 0.031 -0.007
0.577 0.140 0.108 0.071 -0.017 0.021 0.014 -0.003
0.118 0.108 2.282 -0.024 0.110 0.288 -0.016 0.075
0.077 0.071 -0.024 2.255 -0.089 -0.016 0.265 -0.061
-0.017 -0.017 0.110 -0.089 2.488 0.075 -0.061 0.426
0.048 0.021 0.288 -0.016 0.075 0.041 -0.005 0.021
0.031 0.014 -0.016 0.265 -0.061 -0.005 0.036 -0.017
-0.007 -0.003 0.075 -0.061 0.426 0.021 -0.017 0.081
------------------------ 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 647.18797 989.52035 -719.69921 -61.09422 -69.28724 -400.42158
Hartree 1316.07855 1423.73340 146.91486 -44.49863 -38.24235 -266.21355
E(xc) -204.11967 -203.55281 -204.40308 -0.02220 -0.08769 -0.38272
Local -2542.86584 -2971.98858 -14.83789 105.79562 101.70395 648.27441
n-local 16.50200 16.37106 16.72569 0.46109 -0.68837 -0.45755
augment 7.31525 6.87476 7.55411 -0.11476 0.41446 0.97327
Kinetic 749.48713 728.17133 757.41973 -0.60358 5.92571 18.43035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8815445 -3.3374236 -2.7927415 -0.0766716 -0.2615300 0.2026170
in kB -4.6167452 -5.3471444 -4.4744672 -0.1228415 -0.4190175 0.3246284
external PRESSURE = -4.8127856 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
-----------------------------------------------------------------------------------------------
-.488E+02 0.167E+03 0.774E+02 0.509E+02 -.181E+03 -.864E+02 -.222E+01 0.136E+02 0.893E+01 0.425E-03 0.116E-03 -.373E-03
-.898E+02 -.706E+02 -.435E+02 0.837E+02 0.706E+02 0.629E+02 0.621E+01 -.236E+00 -.195E+02 -.104E-02 0.265E-02 -.962E-03
0.967E+02 0.656E+02 -.115E+03 -.101E+03 -.685E+02 0.123E+03 0.412E+01 0.275E+01 -.860E+01 -.225E-02 0.769E-02 0.274E-02
0.161E+03 -.124E+03 0.701E+02 -.200E+03 0.129E+03 -.685E+02 0.393E+02 -.582E+01 -.164E+01 0.183E-02 -.239E-02 0.518E-02
0.799E+02 0.159E+03 -.400E+01 -.819E+02 -.162E+03 0.433E+01 0.206E+01 0.289E+01 -.298E+00 0.283E-03 0.145E-02 0.482E-03
-.153E+03 0.645E+02 0.581E+02 0.157E+03 -.659E+02 -.592E+02 -.321E+01 0.146E+01 0.112E+01 0.934E-04 -.333E-02 -.861E-03
0.381E+02 -.708E+02 -.142E+03 -.365E+02 0.743E+02 0.144E+03 -.127E+01 -.340E+01 -.239E+01 0.937E-03 0.194E-02 0.110E-02
-.407E+02 -.144E+03 0.594E+02 0.402E+02 0.147E+03 -.606E+02 0.644E+00 -.271E+01 0.111E+01 -.889E-03 0.407E-02 -.750E-03
0.346E+01 0.405E+02 -.327E+02 -.316E+01 -.427E+02 0.350E+02 -.254E+00 0.226E+01 -.221E+01 -.585E-05 -.228E-03 0.398E-03
0.336E+02 0.271E+02 0.317E+02 -.356E+02 -.279E+02 -.340E+02 0.201E+01 0.965E+00 0.224E+01 -.281E-03 0.408E-05 -.192E-03
-.243E+02 0.108E+02 0.476E+02 0.252E+02 -.110E+02 -.505E+02 -.878E+00 0.243E+00 0.299E+01 0.908E-04 -.138E-03 -.302E-03
-.413E+02 0.214E+02 -.217E+02 0.436E+02 -.224E+02 0.236E+02 -.229E+01 0.112E+01 -.192E+01 0.277E-03 -.194E-03 0.165E-03
0.311E+02 -.769E+01 -.436E+02 -.334E+02 0.780E+01 0.460E+02 0.218E+01 -.814E-01 -.241E+01 0.703E-03 0.101E-03 -.671E-03
-.226E+02 -.296E+02 -.345E+02 0.254E+02 0.310E+02 0.354E+02 -.273E+01 -.150E+01 -.704E+00 -.102E-02 -.297E-03 -.120E-03
0.387E+01 -.365E+02 -.184E+02 -.532E+01 0.384E+02 0.205E+02 0.149E+01 -.184E+01 -.208E+01 -.323E-03 -.451E-04 0.165E-03
0.104E+02 -.163E+02 0.429E+02 -.119E+02 0.163E+02 -.456E+02 0.156E+01 0.376E-01 0.261E+01 -.129E-03 0.222E-03 0.858E-04
-.343E+02 -.241E+02 0.115E+02 0.370E+02 0.251E+02 -.120E+02 -.286E+01 -.105E+01 0.455E+00 -.921E-04 0.163E-03 0.480E-04
-.408E+02 -.397E+02 0.732E+02 0.461E+02 0.419E+02 -.788E+02 -.548E+01 -.218E+01 0.563E+01 0.655E-04 -.124E-03 0.694E-03
-----------------------------------------------------------------------------------------------
-.384E+02 -.653E+01 0.166E+02 -.497E-13 0.711E-14 -.284E-13 0.384E+02 0.650E+01 -.166E+02 -.132E-02 0.117E-01 0.683E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73244 2.53435 4.91054 -0.152608 -0.087830 -0.029486
5.72911 5.02778 5.09428 0.160768 -0.248078 -0.008777
2.71462 3.65570 6.30268 -0.167608 -0.127637 -0.014789
1.74704 6.03599 5.29625 -0.027802 -0.187671 -0.081646
3.25718 2.29079 5.59871 0.051694 0.057832 0.031389
6.06228 3.46221 4.69948 0.048777 0.049798 -0.001113
2.36997 5.23268 6.60836 0.280209 0.174717 -0.054950
5.71140 6.56709 4.50254 0.082746 0.051466 -0.099012
3.38313 1.23198 6.63730 0.052680 0.026341 0.028527
2.31405 1.84165 4.53597 0.027207 0.077065 -0.037304
6.47828 3.36144 3.26699 -0.057111 0.054625 0.056590
7.13034 2.94464 5.59517 0.020022 0.064156 0.038540
1.36929 5.26996 7.69555 -0.146932 0.030023 -0.053475
3.63604 5.92225 6.94789 0.092115 -0.065878 0.231682
5.00252 7.43745 5.48013 0.036694 0.019847 0.015498
4.93267 6.55229 3.22307 0.058196 0.094668 -0.036486
7.10538 7.07480 4.27459 -0.171461 -0.058108 -0.013250
2.42511 6.28215 4.64110 -0.187586 0.074663 0.028062
-----------------------------------------------------------------------------------
total drift: -0.016116 -0.016185 0.008094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3275275570 eV
energy without entropy= -90.3534524681 energy(sigma->0) = -90.33616919
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.978 0.005 4.217
2 1.235 2.969 0.005 4.209
3 1.231 2.988 0.004 4.223
4 1.248 2.937 0.011 4.195
5 0.669 0.955 0.312 1.937
6 0.671 0.956 0.307 1.933
7 0.675 0.965 0.300 1.940
8 0.688 0.978 0.202 1.868
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.149 0.001 0.000 0.149
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.127
User time (sec): 161.215
System time (sec): 0.912
Elapsed time (sec): 162.518
Maximum memory used (kb): 895104.
Average memory used (kb): N/A
Minor page faults: 168535
Major page faults: 0
Voluntary context switches: 3722