./iterations/neb0_image08_iter2_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (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 2024.09.26 21:35:52
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 = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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 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 = 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 = 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 = 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 = 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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 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 0.298 0.453 0.519- 4 1.74 5 1.76 6 1.76
2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75
3 0.585 0.456 0.418- 28 1.02 29 1.02 7 1.71
4 0.367 0.568 0.540- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.183 0.464 0.495- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.343 0.318 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.697 0.481 0.415- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.840 0.560 0.578- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.672 0.448 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.440 0.588 0.437- 19 0.97 4 1.67
11 0.308 0.668 0.553- 4 1.49
12 0.426 0.549 0.637- 4 1.49
13 0.159 0.584 0.492- 5 1.49
14 0.132 0.407 0.585- 5 1.49
15 0.158 0.411 0.386- 5 1.49
16 0.405 0.298 0.429- 6 1.49
17 0.267 0.238 0.516- 6 1.49
18 0.393 0.300 0.631- 6 1.49
19 0.417 0.609 0.364- 10 0.97
20 0.722 0.584 0.352- 7 1.50
21 0.739 0.382 0.360- 7 1.50
22 0.885 0.583 0.469- 8 1.50
23 0.899 0.484 0.645- 8 1.50
24 0.831 0.668 0.641- 8 1.50
25 0.589 0.514 0.680- 9 1.49
26 0.729 0.459 0.764- 9 1.50
27 0.648 0.328 0.647- 9 1.49
28 0.560 0.385 0.386- 3 1.02
29 0.537 0.516 0.428- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.297957430 0.453314780 0.519188960
0.736968270 0.498774580 0.551241340
0.585002750 0.456240150 0.418194390
0.366599830 0.568183990 0.539821280
0.182767640 0.463857300 0.495156200
0.342956320 0.318118500 0.524259020
0.697434890 0.481349360 0.414917170
0.840115780 0.560007540 0.578420690
0.672461910 0.448235350 0.661723680
0.439578000 0.587878240 0.436601500
0.308137480 0.667780160 0.552800400
0.425881900 0.549055670 0.637263450
0.158526190 0.584420980 0.492479110
0.131616480 0.406582850 0.585323150
0.158433080 0.411234580 0.386428110
0.405190070 0.297608000 0.429210720
0.266947780 0.238023880 0.516269860
0.392566220 0.300406710 0.630650530
0.416552720 0.609402820 0.364108580
0.722344050 0.584318850 0.351821080
0.738602870 0.381750230 0.360443430
0.884850280 0.582704020 0.469329170
0.898552590 0.484453620 0.645450380
0.831330330 0.667507180 0.640672880
0.589107210 0.513789110 0.680077960
0.729069160 0.459118160 0.764065480
0.648163350 0.328397810 0.646712360
0.559799400 0.384702740 0.385853930
0.536919960 0.515751200 0.427935740
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
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.29795743 0.45331478 0.51918896
0.73696827 0.49877458 0.55124134
0.58500275 0.45624015 0.41819439
0.36659983 0.56818399 0.53982128
0.18276764 0.46385730 0.49515620
0.34295632 0.31811850 0.52425902
0.69743489 0.48134936 0.41491717
0.84011578 0.56000754 0.57842069
0.67246191 0.44823535 0.66172368
0.43957800 0.58787824 0.43660150
0.30813748 0.66778016 0.55280040
0.42588190 0.54905567 0.63726345
0.15852619 0.58442098 0.49247911
0.13161648 0.40658285 0.58532315
0.15843308 0.41123458 0.38642811
0.40519007 0.29760800 0.42921072
0.26694778 0.23802388 0.51626986
0.39256622 0.30040671 0.63065053
0.41655272 0.60940282 0.36410858
0.72234405 0.58431885 0.35182108
0.73860287 0.38175023 0.36044343
0.88485028 0.58270402 0.46932917
0.89855259 0.48445362 0.64545038
0.83133033 0.66750718 0.64067288
0.58910721 0.51378911 0.68007796
0.72906916 0.45911816 0.76406548
0.64816335 0.32839781 0.64671236
0.55979940 0.38470274 0.38585393
0.53691996 0.51575120 0.42793574
position of ions in cartesian coordinates (Angst):
4.46936145 5.43977736 6.23026752
11.05452405 5.98529496 6.61489608
8.77504125 5.47488180 5.01833268
5.49899745 6.81820788 6.47785536
2.74151460 5.56628760 5.94187440
5.14434480 3.81742200 6.29110824
10.46152335 5.77619232 4.97900604
12.60173670 6.72009048 6.94104828
10.08692865 5.37882420 7.94068416
6.59367000 7.05453888 5.23921800
4.62206220 8.01336192 6.63360480
6.38822850 6.58866804 7.64716140
2.37789285 7.01305176 5.90974932
1.97424720 4.87899420 7.02387780
2.37649620 4.93481496 4.63713732
6.07785105 3.57129600 5.15052864
4.00421670 2.85628656 6.19523832
5.88849330 3.60488052 7.56780636
6.24829080 7.31283384 4.36930296
10.83516075 7.01182620 4.22185296
11.07904305 4.58100276 4.32532116
13.27275420 6.99244824 5.63195004
13.47828885 5.81344344 7.74540456
12.46995495 8.01008616 7.68807456
8.83660815 6.16546932 8.16093552
10.93603740 5.50941792 9.16878576
9.72245025 3.94077372 7.76054832
8.39699100 4.61643288 4.63024716
8.05379940 6.18901440 5.13522888
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2427
Maximum index for augmentation-charges 4330 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4072532E+03 (-0.1590092E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3459.54328703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.85219200
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03695433
eigenvalues EBANDS = -341.05427316
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.25317423 eV
energy without entropy = 407.29012856 energy(sigma->0) = 407.26549234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4188731E+03 (-0.3991605E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3459.54328703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.85219200
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01431196
eigenvalues EBANDS = -759.97867494
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.61996126 eV
energy without entropy = -11.63427322 energy(sigma->0) = -11.62473192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1290639E+03 (-0.1283644E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3459.54328703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.85219200
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01246718
eigenvalues EBANDS = -889.04074916
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.68388027 eV
energy without entropy = -140.69634744 energy(sigma->0) = -140.68803599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8212132E+01 (-0.8193401E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3459.54328703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.85219200
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01823422
eigenvalues EBANDS = -897.25864816
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.89601222 eV
energy without entropy = -148.91424644 energy(sigma->0) = -148.90209030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2178296E+00 (-0.2177119E+00)
number of electron 63.9999973 magnetization
augmentation part 1.0287939 magnetization
Broyden mixing:
rms(total) = 0.24745E+01 rms(broyden)= 0.24734E+01
rms(prec ) = 0.27881E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3459.54328703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.85219200
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01849460
eigenvalues EBANDS = -897.47673815
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.11384184 eV
energy without entropy = -149.13233644 energy(sigma->0) = -149.12000670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) : 0.1233675E+02 (-0.3651823E+01)
number of electron 63.9999978 magnetization
augmentation part 0.5909109 magnetization
Broyden mixing:
rms(total) = 0.13102E+01 rms(broyden)= 0.13100E+01
rms(prec ) = 0.14032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.2745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3572.29348139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.61056040
PAW double counting = 3164.07276885 -3065.36832128
entropy T*S EENTRO = 0.01770414
eigenvalues EBANDS = -778.83243264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.77709530 eV
energy without entropy = -136.79479944 energy(sigma->0) = -136.78299668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1486715E+01 (-0.4732907E+00)
number of electron 63.9999978 magnetization
augmentation part 0.4654508 magnetization
Broyden mixing:
rms(total) = 0.59770E+00 rms(broyden)= 0.59748E+00
rms(prec ) = 0.66055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3262
1.2809 1.3715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3617.24278963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.39790988
PAW double counting = 5326.49818215 -5228.29209845
entropy T*S EENTRO = 0.01611056
eigenvalues EBANDS = -735.68380192
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.29038078 eV
energy without entropy = -135.30649134 energy(sigma->0) = -135.29575097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6304169E+00 (-0.9058774E-01)
number of electron 63.9999978 magnetization
augmentation part 0.4943057 magnetization
Broyden mixing:
rms(total) = 0.20694E+00 rms(broyden)= 0.20692E+00
rms(prec ) = 0.24926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.2160 1.1259 1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3637.86615323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.22151805
PAW double counting = 6207.24663160 -6109.23795611
entropy T*S EENTRO = 0.01771604
eigenvalues EBANDS = -716.05782688
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.65996389 eV
energy without entropy = -134.67767994 energy(sigma->0) = -134.66586924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1658093E+00 (-0.2699787E-01)
number of electron 63.9999978 magnetization
augmentation part 0.5010283 magnetization
Broyden mixing:
rms(total) = 0.56763E-01 rms(broyden)= 0.56716E-01
rms(prec ) = 0.94693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4270
2.2218 1.0725 1.2069 1.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3659.80449311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.72074106
PAW double counting = 6647.90152180 -6550.02639623
entropy T*S EENTRO = 0.01853983
eigenvalues EBANDS = -695.32017459
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49415460 eV
energy without entropy = -134.51269443 energy(sigma->0) = -134.50033454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) : 0.2452840E-01 (-0.6428128E-02)
number of electron 63.9999978 magnetization
augmentation part 0.4936374 magnetization
Broyden mixing:
rms(total) = 0.39705E-01 rms(broyden)= 0.39685E-01
rms(prec ) = 0.66612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5649
2.2544 2.2544 0.9549 1.1805 1.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3668.98389998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.07618195
PAW double counting = 6653.86665912 -6555.98554198
entropy T*S EENTRO = 0.01895069
eigenvalues EBANDS = -686.47808264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46962620 eV
energy without entropy = -134.48857690 energy(sigma->0) = -134.47594310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9263994E-02 (-0.1174041E-02)
number of electron 63.9999978 magnetization
augmentation part 0.4945857 magnetization
Broyden mixing:
rms(total) = 0.16145E-01 rms(broyden)= 0.16140E-01
rms(prec ) = 0.39229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5475
2.4832 2.4832 1.0097 1.0097 1.1496 1.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3674.39547398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18251881
PAW double counting = 6600.30591751 -6502.38320380
entropy T*S EENTRO = 0.01851993
eigenvalues EBANDS = -681.20474731
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46036221 eV
energy without entropy = -134.47888214 energy(sigma->0) = -134.46653552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3611971E-02 (-0.6569306E-03)
number of electron 63.9999978 magnetization
augmentation part 0.4949551 magnetization
Broyden mixing:
rms(total) = 0.13477E-01 rms(broyden)= 0.13475E-01
rms(prec ) = 0.28205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6029
2.9489 2.5962 0.9550 1.1865 1.1865 1.1735 1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3679.38656626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.34562654
PAW double counting = 6605.80249968 -6507.87162884
entropy T*S EENTRO = 0.01869474
eigenvalues EBANDS = -676.38148273
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45675024 eV
energy without entropy = -134.47544497 energy(sigma->0) = -134.46298182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4527564E-02 (-0.5915423E-03)
number of electron 63.9999978 magnetization
augmentation part 0.4943049 magnetization
Broyden mixing:
rms(total) = 0.10116E-01 rms(broyden)= 0.10110E-01
rms(prec ) = 0.17284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7174
3.8718 2.3404 2.3404 1.1516 1.1516 0.9610 0.9611 0.9611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3683.52676902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.39832386
PAW double counting = 6579.15784883 -6481.21146497
entropy T*S EENTRO = 0.01897893
eigenvalues EBANDS = -672.31430206
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46127780 eV
energy without entropy = -134.48025673 energy(sigma->0) = -134.46760411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5715739E-02 (-0.2626749E-03)
number of electron 63.9999978 magnetization
augmentation part 0.4943953 magnetization
Broyden mixing:
rms(total) = 0.81430E-02 rms(broyden)= 0.81390E-02
rms(prec ) = 0.11888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.3442 2.3970 2.3970 1.1927 1.1927 0.9591 0.8779 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3685.87795008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44272570
PAW double counting = 6584.11799513 -6486.17203928
entropy T*S EENTRO = 0.01892529
eigenvalues EBANDS = -670.01275695
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46699354 eV
energy without entropy = -134.48591883 energy(sigma->0) = -134.47330197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4508839E-02 (-0.1489659E-03)
number of electron 63.9999978 magnetization
augmentation part 0.4951322 magnetization
Broyden mixing:
rms(total) = 0.41169E-02 rms(broyden)= 0.41121E-02
rms(prec ) = 0.70825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7636
5.1423 2.3912 2.3912 1.2092 1.2092 1.2286 0.9883 0.9883 1.0441 1.0441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.40595023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.43542416
PAW double counting = 6583.30361470 -6485.35976835
entropy T*S EENTRO = 0.01884991
eigenvalues EBANDS = -669.47977921
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47150238 eV
energy without entropy = -134.49035229 energy(sigma->0) = -134.47778568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4353637E-02 (-0.5094804E-04)
number of electron 63.9999978 magnetization
augmentation part 0.4949168 magnetization
Broyden mixing:
rms(total) = 0.41585E-02 rms(broyden)= 0.41568E-02
rms(prec ) = 0.59006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
5.7928 2.7957 2.2947 1.5663 1.2294 1.2294 1.0584 0.9378 0.9378 1.0079
1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.68011801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.42423345
PAW double counting = 6586.47603574 -6488.53323120
entropy T*S EENTRO = 0.01886686
eigenvalues EBANDS = -669.19774949
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47585602 eV
energy without entropy = -134.49472287 energy(sigma->0) = -134.48214497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2356130E-02 (-0.1296224E-04)
number of electron 63.9999978 magnetization
augmentation part 0.4951110 magnetization
Broyden mixing:
rms(total) = 0.31891E-02 rms(broyden)= 0.31890E-02
rms(prec ) = 0.45014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
6.7265 3.1036 2.2645 2.2645 1.0590 1.0590 1.2007 1.2007 1.2710 0.9513
1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.78171939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41470056
PAW double counting = 6586.23597189 -6488.29258530
entropy T*S EENTRO = 0.01885731
eigenvalues EBANDS = -669.08954384
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47821215 eV
energy without entropy = -134.49706945 energy(sigma->0) = -134.48449791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2637133E-02 (-0.5153192E-04)
number of electron 63.9999978 magnetization
augmentation part 0.4949489 magnetization
Broyden mixing:
rms(total) = 0.19279E-02 rms(broyden)= 0.19259E-02
rms(prec ) = 0.25917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9130
7.0548 3.5801 2.3670 2.3670 1.1195 1.1195 1.1781 1.1781 1.0307 1.0307
1.0677 0.9424 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.91664016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41247221
PAW double counting = 6588.29958662 -6490.35594362
entropy T*S EENTRO = 0.01891977
eigenvalues EBANDS = -668.95535074
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48084928 eV
energy without entropy = -134.49976905 energy(sigma->0) = -134.48715587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6102858E-03 (-0.8818498E-05)
number of electron 63.9999978 magnetization
augmentation part 0.4948185 magnetization
Broyden mixing:
rms(total) = 0.14304E-02 rms(broyden)= 0.14295E-02
rms(prec ) = 0.18516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8855
7.5106 3.5909 2.3664 2.3664 1.1600 1.1600 1.1252 1.1252 0.9656 0.9656
1.1815 1.0156 1.0156 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.93688347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41098867
PAW double counting = 6588.43568983 -6490.49295711
entropy T*S EENTRO = 0.01890894
eigenvalues EBANDS = -668.93331305
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48145956 eV
energy without entropy = -134.50036850 energy(sigma->0) = -134.48776254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3090641E-03 (-0.4284186E-05)
number of electron 63.9999978 magnetization
augmentation part 0.4946221 magnetization
Broyden mixing:
rms(total) = 0.11606E-02 rms(broyden)= 0.11600E-02
rms(prec ) = 0.15152E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9162
7.7569 3.9300 2.4348 2.4348 1.8257 1.0898 1.0898 1.2135 1.2135 0.9783
0.9783 1.1233 0.9017 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.97352076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41236640
PAW double counting = 6588.33932211 -6490.39682255
entropy T*S EENTRO = 0.01890481
eigenvalues EBANDS = -668.89812527
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48176863 eV
energy without entropy = -134.50067344 energy(sigma->0) = -134.48807023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 449
total energy-change (2. order) :-0.4644994E-03 (-0.3993769E-05)
number of electron 63.9999978 magnetization
augmentation part 0.4947365 magnetization
Broyden mixing:
rms(total) = 0.62622E-03 rms(broyden)= 0.62573E-03
rms(prec ) = 0.81609E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
8.1793 4.8071 2.7395 2.2836 2.1568 1.5789 1.0459 1.0459 1.1756 1.1756
0.9980 0.9980 0.9765 0.9765 0.9263 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.96645686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41165626
PAW double counting = 6586.81250975 -6488.86925625
entropy T*S EENTRO = 0.01889948
eigenvalues EBANDS = -668.90569214
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48223313 eV
energy without entropy = -134.50113261 energy(sigma->0) = -134.48853296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1724169E-03 (-0.1408386E-05)
number of electron 63.9999978 magnetization
augmentation part 0.4948243 magnetization
Broyden mixing:
rms(total) = 0.33945E-03 rms(broyden)= 0.33905E-03
rms(prec ) = 0.42998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
8.4669 5.2891 2.9179 2.4624 1.9686 1.0106 1.0106 1.0150 1.0150 1.2114
1.2114 1.2419 1.2419 1.0775 0.8639 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.96732321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41156895
PAW double counting = 6586.63780706 -6488.69465026
entropy T*S EENTRO = 0.01889549
eigenvalues EBANDS = -668.90481021
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48240554 eV
energy without entropy = -134.50130103 energy(sigma->0) = -134.48870404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5701636E-04 (-0.3891524E-06)
number of electron 63.9999978 magnetization
augmentation part 0.4948467 magnetization
Broyden mixing:
rms(total) = 0.26249E-03 rms(broyden)= 0.26242E-03
rms(prec ) = 0.32526E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0362
8.6678 5.7508 3.1293 2.4891 1.8798 1.8312 1.8312 1.0205 1.0205 1.0109
1.0109 1.1453 1.1453 1.0390 1.0390 0.9121 0.9121 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.96124007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41121793
PAW double counting = 6586.81955431 -6488.87633652
entropy T*S EENTRO = 0.01889549
eigenvalues EBANDS = -668.91066033
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48246256 eV
energy without entropy = -134.50135805 energy(sigma->0) = -134.48876106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4262353E-04 (-0.2586353E-06)
number of electron 63.9999978 magnetization
augmentation part 0.4948249 magnetization
Broyden mixing:
rms(total) = 0.93753E-04 rms(broyden)= 0.93686E-04
rms(prec ) = 0.12843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1012
9.0207 6.2759 3.7180 2.6791 2.3302 2.1073 1.0231 1.0231 1.3289 1.3289
1.0077 1.0077 1.1798 1.1798 0.9585 0.9585 1.0026 0.9817 0.8116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.97223227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41165154
PAW double counting = 6587.37865426 -6489.43550361
entropy T*S EENTRO = 0.01889717
eigenvalues EBANDS = -668.90007891
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48250518 eV
energy without entropy = -134.50140235 energy(sigma->0) = -134.48880424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1484565E-04 (-0.1689210E-06)
number of electron 63.9999978 magnetization
augmentation part 0.4947961 magnetization
Broyden mixing:
rms(total) = 0.11034E-03 rms(broyden)= 0.11029E-03
rms(prec ) = 0.12618E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0839
9.0495 6.4199 3.7488 2.7168 2.3898 1.9295 1.7049 1.7049 1.0290 1.0290
1.0006 1.0006 1.1551 1.1551 1.0140 1.0140 0.9429 0.9201 0.9201 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.97964095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41187490
PAW double counting = 6587.51296500 -6489.56988071
entropy T*S EENTRO = 0.01889856
eigenvalues EBANDS = -668.89284347
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48252003 eV
energy without entropy = -134.50141859 energy(sigma->0) = -134.48881955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3645912E-05 (-0.3706736E-07)
number of electron 63.9999978 magnetization
augmentation part 0.4947961 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1947.37011520
-Hartree energ DENC = -3686.97947522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41174031
PAW double counting = 6587.32400411 -6489.38089606
entropy T*S EENTRO = 0.01889798
eigenvalues EBANDS = -668.89290143
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48252368 eV
energy without entropy = -134.50142166 energy(sigma->0) = -134.48882300
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.5167 2 -71.7570 3 -71.7240 4 -93.4877 5 -93.0589
6 -93.1391 7 -92.5097 8 -92.5497 9 -92.4942 10 -80.5936
11 -40.3365 12 -40.2318 13 -40.2713 14 -40.1290 15 -40.1410
16 -40.2650 17 -40.3811 18 -40.2523 19 -44.8644 20 -39.4926
21 -39.4568 22 -39.8024 23 -39.7012 24 -39.6752 25 -39.6182
26 -39.6698 27 -39.6546 28 -42.5851 29 -42.1276
E-fermi : -4.8686 XC(G=0): -1.8569 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9944 2.00000
2 -20.2702 2.00000
3 -20.0290 2.00000
4 -19.3665 2.00000
5 -13.8327 2.00000
6 -13.1135 2.00000
7 -12.5889 2.00000
8 -12.5494 2.00000
9 -12.3737 2.00000
10 -11.4683 2.00000
11 -11.0416 2.00000
12 -10.7663 2.00000
13 -9.5312 2.00000
14 -9.2979 2.00000
15 -9.1765 2.00000
16 -8.8128 2.00000
17 -8.7292 2.00000
18 -8.3769 2.00000
19 -8.2201 2.00000
20 -8.0187 2.00000
21 -7.8214 2.00000
22 -7.6909 2.00000
23 -7.5425 2.00000
24 -7.4385 2.00000
25 -7.2247 2.00000
26 -7.0919 2.00000
27 -7.0450 2.00000
28 -6.9844 2.00000
29 -6.8411 2.00000
30 -5.9523 2.00000
31 -5.2305 2.02813
32 -5.0256 1.97235
33 -0.6656 -0.00000
34 -0.3984 -0.00000
35 -0.1035 -0.00000
36 0.1250 -0.00000
37 0.2752 -0.00000
38 0.4022 -0.00000
39 0.5229 0.00000
40 0.6177 0.00000
41 0.7221 0.00000
42 0.7780 0.00000
43 0.9267 0.00000
44 0.9669 0.00000
45 1.0272 0.00000
46 1.1112 0.00000
47 1.2141 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.9943 2.00000
2 -20.2701 2.00000
3 -20.0289 2.00000
4 -19.3665 2.00000
5 -13.8326 2.00000
6 -13.1135 2.00000
7 -12.5889 2.00000
8 -12.5493 2.00000
9 -12.3736 2.00000
10 -11.4682 2.00000
11 -11.0415 2.00000
12 -10.7661 2.00000
13 -9.5310 2.00000
14 -9.2978 2.00000
15 -9.1764 2.00000
16 -8.8127 2.00000
17 -8.7291 2.00000
18 -8.3768 2.00000
19 -8.2200 2.00000
20 -8.0186 2.00000
21 -7.8215 2.00000
22 -7.6909 2.00000
23 -7.5423 2.00000
24 -7.4382 2.00000
25 -7.2247 2.00000
26 -7.0919 2.00000
27 -7.0450 2.00000
28 -6.9844 2.00000
29 -6.8409 2.00000
30 -5.9521 2.00000
31 -5.2301 2.02826
32 -5.0255 1.97200
33 -0.6750 -0.00000
34 -0.3281 -0.00000
35 -0.0570 -0.00000
36 0.1299 -0.00000
37 0.2118 -0.00000
38 0.4427 -0.00000
39 0.5119 0.00000
40 0.6853 0.00000
41 0.7820 0.00000
42 0.8053 0.00000
43 0.8375 0.00000
44 0.9214 0.00000
45 0.9657 0.00000
46 1.0343 0.00000
47 1.2146 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.9943 2.00000
2 -20.2701 2.00000
3 -20.0289 2.00000
4 -19.3665 2.00000
5 -13.8325 2.00000
6 -13.1135 2.00000
7 -12.5890 2.00000
8 -12.5493 2.00000
9 -12.3736 2.00000
10 -11.4683 2.00000
11 -11.0415 2.00000
12 -10.7662 2.00000
13 -9.5311 2.00000
14 -9.2978 2.00000
15 -9.1765 2.00000
16 -8.8126 2.00000
17 -8.7290 2.00000
18 -8.3768 2.00000
19 -8.2201 2.00000
20 -8.0186 2.00000
21 -7.8214 2.00000
22 -7.6908 2.00000
23 -7.5424 2.00000
24 -7.4384 2.00000
25 -7.2247 2.00000
26 -7.0919 2.00000
27 -7.0449 2.00000
28 -6.9846 2.00000
29 -6.8410 2.00000
30 -5.9518 2.00000
31 -5.2300 2.02830
32 -5.0253 1.97141
33 -0.6747 -0.00000
34 -0.3983 -0.00000
35 -0.0033 -0.00000
36 0.1413 -0.00000
37 0.2811 -0.00000
38 0.4186 -0.00000
39 0.4994 0.00000
40 0.5913 0.00000
41 0.6708 0.00000
42 0.7613 0.00000
43 0.8673 0.00000
44 1.0257 0.00000
45 1.0587 0.00000
46 1.1047 0.00000
47 1.1590 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.9942 2.00000
2 -20.2701 2.00000
3 -20.0289 2.00000
4 -19.3665 2.00000
5 -13.8325 2.00000
6 -13.1134 2.00000
7 -12.5888 2.00000
8 -12.5493 2.00000
9 -12.3736 2.00000
10 -11.4680 2.00000
11 -11.0414 2.00000
12 -10.7660 2.00000
13 -9.5309 2.00000
14 -9.2977 2.00000
15 -9.1764 2.00000
16 -8.8126 2.00000
17 -8.7289 2.00000
18 -8.3767 2.00000
19 -8.2199 2.00000
20 -8.0186 2.00000
21 -7.8214 2.00000
22 -7.6908 2.00000
23 -7.5423 2.00000
24 -7.4382 2.00000
25 -7.2246 2.00000
26 -7.0920 2.00000
27 -7.0449 2.00000
28 -6.9845 2.00000
29 -6.8410 2.00000
30 -5.9519 2.00000
31 -5.2299 2.02837
32 -5.0252 1.97119
33 -0.6825 -0.00000
34 -0.3404 -0.00000
35 0.0441 -0.00000
36 0.1574 -0.00000
37 0.2710 -0.00000
38 0.4392 -0.00000
39 0.5093 0.00000
40 0.5839 0.00000
41 0.7190 0.00000
42 0.8257 0.00000
43 0.8669 0.00000
44 0.9327 0.00000
45 0.9782 0.00000
46 1.0192 0.00000
47 1.0859 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
13.810 16.581 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.581 19.909 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.160 -0.002 -0.001 -9.891 -0.004 -0.002
-0.000 -0.000 -0.002 -7.111 -0.008 -0.004 -9.814 -0.013
-0.000 -0.000 -0.001 -0.008 -7.159 -0.002 -0.013 -9.891
0.000 0.001 -9.891 -0.004 -0.002 -13.008 -0.006 -0.003
-0.000 0.000 -0.004 -9.814 -0.013 -0.006 -12.889 -0.020
-0.000 -0.000 -0.002 -0.013 -9.891 -0.003 -0.020 -13.007
total augmentation occupancy for first ion, spin component: 1
7.504 -3.430 -0.014 0.003 0.018 0.003 -0.002 -0.007
-3.430 1.644 0.022 0.002 -0.012 -0.003 0.002 0.004
-0.014 0.022 2.359 0.014 0.023 -0.432 -0.008 -0.007
0.003 0.002 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.018 -0.012 0.023 0.055 2.350 -0.007 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.007 0.087 0.002 0.002
-0.002 0.002 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.007 0.004 -0.007 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2196.77367 -119.51840 -129.88709 188.70148 -70.53061 33.74011
Hartree 2518.95888 594.91401 573.10345 109.05780 -54.73001 27.19210
E(xc) -230.24338 -231.01616 -231.01685 0.07374 -0.01311 0.10469
Local -5355.50381 -1130.25507 -1096.29274 -294.23318 125.38440 -56.17907
n-local 108.84912 106.45541 104.44973 1.69858 0.56197 0.46282
augment -20.36821 -20.02295 -20.92180 0.04946 0.24067 -0.28703
Kinetic 774.15694 791.27761 791.93892 -6.36134 -0.83599 -5.30080
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9075001 -2.6962646 -3.1570963 -1.0134584 0.0773227 -0.2671885
in kB -1.4148859 -1.9999509 -2.3417723 -0.7517315 0.0573540 -0.1981867
external PRESSURE = -1.9188697 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.742E+02 0.263E+02 -.196E+02 -.743E+02 -.251E+02 0.198E+02 0.126E+00 -.118E+01 -.267E+00 -.166E-03 -.155E-04 -.543E-05
-.695E+02 -.107E+02 -.296E+02 0.686E+02 0.111E+02 0.283E+02 0.848E+00 -.388E+00 0.139E+01 0.157E-03 0.490E-04 0.551E-04
-.696E+01 0.542E+02 0.739E+02 0.119E+02 -.527E+02 -.672E+02 -.439E+01 -.174E+01 -.674E+01 -.749E-05 -.261E-04 -.111E-03
0.452E+02 -.973E+02 -.104E+03 -.461E+02 0.983E+02 0.107E+03 0.720E+00 -.106E+01 -.275E+01 -.300E-03 -.221E-03 -.878E-04
0.131E+03 -.240E+01 0.188E+02 -.134E+03 0.288E+01 -.193E+02 0.248E+01 -.465E+00 0.416E+00 0.242E-03 -.842E-05 0.726E-04
-.174E+01 0.144E+03 -.150E+02 0.236E+01 -.147E+03 0.153E+02 -.609E+00 0.209E+01 -.227E+00 -.228E-03 0.269E-03 0.321E-05
-.860E+02 0.105E+01 0.122E+03 0.853E+02 -.172E+01 -.124E+03 0.630E+00 0.556E+00 0.219E+01 0.265E-03 0.708E-04 0.142E-03
-.118E+03 -.605E+02 -.330E+02 0.120E+03 0.612E+02 0.330E+02 -.176E+01 -.651E+00 -.519E-01 -.971E-04 -.801E-04 0.108E-04
0.190E+02 0.477E+02 -.131E+03 -.195E+02 -.483E+02 0.133E+03 0.535E+00 0.605E+00 -.231E+01 0.229E-03 0.124E-03 -.297E-04
-.283E+02 -.136E+03 0.826E+02 0.604E+02 0.131E+03 -.693E+02 -.326E+02 0.515E+01 -.134E+02 -.113E-03 0.952E-05 -.459E-04
0.252E+02 -.468E+02 -.141E+02 -.270E+02 0.493E+02 0.144E+02 0.184E+01 -.252E+01 -.355E+00 -.362E-04 -.119E-04 -.444E-05
-.112E+02 -.837E+01 -.489E+02 0.131E+02 0.790E+01 0.514E+02 -.192E+01 0.485E+00 -.253E+01 -.286E-04 -.448E-05 -.257E-05
0.251E+02 -.356E+02 0.357E+01 -.259E+02 0.386E+02 -.364E+01 0.790E+00 -.299E+01 0.614E-01 0.401E-05 -.787E-05 0.110E-04
0.290E+02 0.171E+02 -.261E+02 -.306E+02 -.185E+02 0.283E+02 0.160E+01 0.141E+01 -.223E+01 0.140E-04 0.958E-05 -.661E-05
0.231E+02 0.154E+02 0.363E+02 -.239E+02 -.167E+02 -.390E+02 0.774E+00 0.129E+01 0.267E+01 0.787E-05 0.450E-05 0.352E-04
-.117E+02 0.316E+02 0.288E+02 0.136E+02 -.321E+02 -.312E+02 -.190E+01 0.520E+00 0.233E+01 -.334E-04 0.763E-05 -.874E-05
0.254E+02 0.413E+02 0.536E+00 -.277E+02 -.433E+02 -.721E+00 0.232E+01 0.202E+01 0.191E+00 -.123E-04 0.253E-04 0.792E-05
-.108E+02 0.259E+02 -.372E+02 0.123E+02 -.264E+02 0.399E+02 -.155E+01 0.448E+00 -.265E+01 -.329E-04 -.521E-05 0.172E-04
0.323E+02 -.417E+02 0.991E+02 -.350E+02 0.440E+02 -.107E+03 0.273E+01 -.222E+01 0.752E+01 -.790E-05 -.797E-05 0.248E-04
-.175E+02 -.347E+02 0.363E+02 0.182E+02 0.372E+02 -.378E+02 -.749E+00 -.250E+01 0.156E+01 0.355E-04 -.384E-05 -.123E-04
-.259E+02 0.355E+02 0.316E+02 0.273E+02 -.379E+02 -.329E+02 -.126E+01 0.243E+01 0.133E+01 0.314E-04 0.205E-04 -.103E-04
-.288E+02 -.154E+02 0.275E+02 0.302E+02 0.159E+02 -.301E+02 -.138E+01 -.570E+00 0.265E+01 0.112E-04 -.761E-05 -.287E-05
-.305E+02 0.160E+02 -.239E+02 0.323E+02 -.178E+02 0.255E+02 -.178E+01 0.184E+01 -.164E+01 0.374E-05 0.839E-05 0.971E-05
-.103E+02 -.394E+02 -.220E+02 0.999E+01 0.421E+02 0.235E+02 0.266E+00 -.262E+01 -.151E+01 0.933E-05 -.177E-04 0.244E-04
0.205E+02 -.166E+02 -.311E+02 -.230E+02 0.182E+02 0.315E+02 0.255E+01 -.160E+01 -.439E+00 0.281E-04 0.146E-04 0.256E-04
-.167E+02 0.331E+01 -.452E+02 0.184E+02 -.307E+01 0.477E+02 -.168E+01 -.239E+00 -.249E+01 0.259E-04 0.218E-04 0.239E-04
0.320E+01 0.453E+02 -.154E+02 -.395E+01 -.483E+02 0.151E+02 0.750E+00 0.293E+01 0.374E+00 0.177E-04 0.642E-05 0.216E-04
0.224E+02 0.752E+02 0.431E+02 -.251E+02 -.814E+02 -.458E+02 0.270E+01 0.612E+01 0.272E+01 -.307E-04 -.563E-04 -.485E-04
0.228E+02 -.374E+02 0.735E+01 -.278E+02 0.424E+02 -.652E+01 0.504E+01 -.497E+01 -.849E+00 -.588E-04 0.528E-04 -.421E-05
-----------------------------------------------------------------------------------------------
0.248E+02 -.220E+01 0.150E+02 0.249E-13 0.142E-13 -.711E-14 -.248E+02 0.219E+01 -.150E+02 -.699E-04 0.219E-03 0.104E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.46936 5.43978 6.23027 0.035136 0.045073 -0.011939
11.05452 5.98529 6.61490 0.022333 0.018221 0.038945
8.77504 5.47488 5.01833 0.526017 -0.271731 -0.030188
5.49900 6.81821 6.47786 -0.186278 -0.050978 0.212930
2.74151 5.56629 5.94187 -0.038859 0.011498 -0.004476
5.14434 3.81742 6.29111 0.011257 -0.037478 0.020482
10.46152 5.77619 4.97901 -0.059917 -0.116499 -0.017915
12.60174 6.72009 6.94105 -0.022736 -0.007054 -0.012233
10.08693 5.37882 7.94068 0.034556 0.008228 -0.049834
6.59367 7.05454 5.23922 -0.483138 0.401321 -0.035754
4.62206 8.01336 6.63360 0.016692 -0.002090 -0.016875
6.38823 6.58867 7.64716 -0.012249 0.012579 -0.037346
2.37789 7.01305 5.90975 0.008195 -0.006602 -0.006726
1.97425 4.87899 7.02388 0.008971 0.008559 -0.013991
2.37650 4.93481 4.63714 0.004947 -0.002267 0.006400
6.07785 3.57130 5.15053 -0.014364 -0.006345 -0.004332
4.00422 2.85629 6.19524 0.009613 0.013007 0.006856
5.88849 3.60488 7.56781 -0.007874 0.001808 -0.015186
6.24829 7.31283 4.36930 -0.013076 0.031168 -0.029543
10.83516 7.01183 4.22185 0.007479 0.000027 0.004242
11.07904 4.58100 4.32532 0.045596 0.016474 -0.012508
13.27275 6.99245 5.63195 -0.000680 0.005037 0.007894
13.47829 5.81344 7.74540 0.000642 0.006546 -0.004751
12.46995 8.01009 7.68807 0.007122 -0.006451 0.001579
8.83661 6.16547 8.16094 0.012851 -0.008712 0.010825
10.93604 5.50942 9.16879 -0.009464 -0.003529 -0.000305
9.72245 3.94077 7.76055 -0.002714 0.006189 0.015762
8.39699 4.61643 4.63025 0.042224 -0.034169 -0.006945
8.05380 6.18901 5.13523 0.057720 -0.031832 -0.015066
-----------------------------------------------------------------------------------
total drift: 0.005751 -0.007585 -0.009082
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4825236760 eV
energy without entropy= -134.5014216593 energy(sigma->0) = -134.48882300
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.960 2.254 0.013 3.227
4 0.682 0.970 0.259 1.911
5 0.693 0.987 0.166 1.846
6 0.693 0.992 0.164 1.848
7 0.678 0.983 0.241 1.902
8 0.690 0.991 0.170 1.851
9 0.690 0.986 0.169 1.845
10 1.246 2.953 0.010 4.209
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.154 0.005 0.000 0.159
--------------------------------------------------
tot 11.15 15.53 1.20 27.88
total amount of memory used by VASP MPI-rank0 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.197
User time (sec): 149.957
System time (sec): 1.240
Elapsed time (sec): 151.415
Maximum memory used (kb): 1197064.
Average memory used (kb): N/A
Minor page faults: 162094
Major page faults: 0
Voluntary context switches: 2348