./iterations/neb0_image08_iter10_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 21:56:39
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 1.73 5 1.76 6 1.76
2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75
3 0.586 0.455 0.418- 28 1.01 29 1.02 7 1.71
4 0.366 0.568 0.541- 11 1.48 12 1.48 10 1.67 1 1.73
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 0.698 0.481 0.415- 21 1.49 20 1.50 3 1.71 2 1.75
8 0.840 0.560 0.578- 22 1.50 23 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 0.437 0.591 0.437- 19 0.97 4 1.67
11 0.308 0.668 0.553- 4 1.48
12 0.426 0.549 0.637- 4 1.48
13 0.159 0.584 0.492- 5 1.49
14 0.132 0.406 0.585- 5 1.49
15 0.159 0.411 0.386- 5 1.49
16 0.405 0.297 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 0.416 0.610 0.363- 10 0.97
20 0.722 0.584 0.352- 7 1.50
21 0.739 0.382 0.360- 7 1.49
22 0.885 0.583 0.469- 8 1.50
23 0.898 0.485 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 0.329 0.647- 9 1.49
28 0.560 0.384 0.386- 3 1.01
29 0.538 0.515 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)
0.298222720 0.452965280 0.519114870
0.736759150 0.499102730 0.551326590
0.585973500 0.455238070 0.418199000
0.365811230 0.567929000 0.541025010
0.182973330 0.463680000 0.495080320
0.343323090 0.317756110 0.524311730
0.697827910 0.481019830 0.414795590
0.839749040 0.560227940 0.578392040
0.672314510 0.448485440 0.661530470
0.437201330 0.590700010 0.437234680
0.308357870 0.667671200 0.552868400
0.426211500 0.548876190 0.637072040
0.158897470 0.584170160 0.492386450
0.131982780 0.406389570 0.585212990
0.158796430 0.410955500 0.386434460
0.405424450 0.297294800 0.429142180
0.267314150 0.237854300 0.516306420
0.392880500 0.300159770 0.630565760
0.416317410 0.609730660 0.362998080
0.722067190 0.584418470 0.351968940
0.738778580 0.381969020 0.360295000
0.884535830 0.582978670 0.469410070
0.898243510 0.484746600 0.645426750
0.831069610 0.667675300 0.640712760
0.588912220 0.513928970 0.680176230
0.728686910 0.459313490 0.764071800
0.647844300 0.328684120 0.646864500
0.559952220 0.384363380 0.385748210
0.538005210 0.514683740 0.427749220
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)
0.29822272 0.45296528 0.51911487
0.73675915 0.49910273 0.55132659
0.58597350 0.45523807 0.41819900
0.36581123 0.56792900 0.54102501
0.18297333 0.46368000 0.49508032
0.34332309 0.31775611 0.52431173
0.69782791 0.48101983 0.41479559
0.83974904 0.56022794 0.57839204
0.67231451 0.44848544 0.66153047
0.43720133 0.59070001 0.43723468
0.30835787 0.66767120 0.55286840
0.42621150 0.54887619 0.63707204
0.15889747 0.58417016 0.49238645
0.13198278 0.40638957 0.58521299
0.15879643 0.41095550 0.38643446
0.40542445 0.29729480 0.42914218
0.26731415 0.23785430 0.51630642
0.39288050 0.30015977 0.63056576
0.41631741 0.60973066 0.36299808
0.72206719 0.58441847 0.35196894
0.73877858 0.38196902 0.36029500
0.88453583 0.58297867 0.46941007
0.89824351 0.48474660 0.64542675
0.83106961 0.66767530 0.64071276
0.58891222 0.51392897 0.68017623
0.72868691 0.45931349 0.76407180
0.64784430 0.32868412 0.64686450
0.55995222 0.38436338 0.38574821
0.53800521 0.51468374 0.42774922
position of ions in cartesian coordinates (Angst):
4.47334080 5.43558336 6.22937844
11.05138725 5.98923276 6.61591908
8.78960250 5.46285684 5.01838800
5.48716845 6.81514800 6.49230012
2.74459995 5.56416000 5.94096384
5.14984635 3.81307332 6.29174076
10.46741865 5.77223796 4.97754708
12.59623560 6.72273528 6.94070448
10.08471765 5.38182528 7.93836564
6.55801995 7.08840012 5.24681616
4.62536805 8.01205440 6.63442080
6.39317250 6.58651428 7.64486448
2.38346205 7.01004192 5.90863740
1.97974170 4.87667484 7.02255588
2.38194645 4.93146600 4.63721352
6.08136675 3.56753760 5.14970616
4.00971225 2.85425160 6.19567704
5.89320750 3.60191724 7.56678912
6.24476115 7.31676792 4.35597696
10.83100785 7.01302164 4.22362728
11.08167870 4.58362824 4.32354000
13.26803745 6.99574404 5.63292084
13.47365265 5.81695920 7.74512100
12.46604415 8.01210360 7.68855312
8.83368330 6.16714764 8.16211476
10.93030365 5.51176188 9.16886160
9.71766450 3.94420944 7.76237400
8.39928330 4.61236056 4.62897852
8.07007815 6.17620488 5.13299064
--------------------------------------------------------------------------------------------------------
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 2426
Maximum index for augmentation-charges 4334 (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) : 0.4077318E+03 (-0.1590500E+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 = 1943.18417942
-Hartree energ DENC = -3454.44431215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.87195617
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03596464
eigenvalues EBANDS = -341.50942603
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.73181431 eV
energy without entropy = 407.76777895 energy(sigma->0) = 407.74380252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4193884E+03 (-0.3996446E+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 = 1943.18417942
-Hartree energ DENC = -3454.44431215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.87195617
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01606350
eigenvalues EBANDS = -760.94980972
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.65654124 eV
energy without entropy = -11.67260474 energy(sigma->0) = -11.66189574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1289166E+03 (-0.1282139E+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 = 1943.18417942
-Hartree energ DENC = -3454.44431215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.87195617
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01251844
eigenvalues EBANDS = -889.86283927
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57311585 eV
energy without entropy = -140.58563429 energy(sigma->0) = -140.57728867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8408318E+01 (-0.8389668E+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 = 1943.18417942
-Hartree energ DENC = -3454.44431215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.87195617
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01817249
eigenvalues EBANDS = -898.27681181
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98143434 eV
energy without entropy = -148.99960683 energy(sigma->0) = -148.98749184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2250521E+00 (-0.2249371E+00)
number of electron 63.9999983 magnetization
augmentation part 1.0318858 magnetization
Broyden mixing:
rms(total) = 0.24836E+01 rms(broyden)= 0.24825E+01
rms(prec ) = 0.27970E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3454.44431215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.87195617
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01842763
eigenvalues EBANDS = -898.50211904
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20648643 eV
energy without entropy = -149.22491406 energy(sigma->0) = -149.21262897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1239598E+02 (-0.3661852E+01)
number of electron 63.9999987 magnetization
augmentation part 0.5948168 magnetization
Broyden mixing:
rms(total) = 0.13122E+01 rms(broyden)= 0.13120E+01
rms(prec ) = 0.14053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3567.63777887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.65890191
PAW double counting = 3176.59566508 -3077.90476406
entropy T*S EENTRO = 0.02021309
eigenvalues EBANDS = -779.37291835
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.81051034 eV
energy without entropy = -136.83072343 energy(sigma->0) = -136.81724804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1491433E+01 (-0.4790988E+00)
number of electron 63.9999987 magnetization
augmentation part 0.4683393 magnetization
Broyden mixing:
rms(total) = 0.59874E+00 rms(broyden)= 0.59853E+00
rms(prec ) = 0.66137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3299
1.2877 1.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3613.05693270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.47600050
PAW double counting = 5357.82009566 -5259.63809178
entropy T*S EENTRO = 0.01844916
eigenvalues EBANDS = -735.76876948
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.31907779 eV
energy without entropy = -135.33752695 energy(sigma->0) = -135.32522751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6315591E+00 (-0.9080735E-01)
number of electron 63.9999987 magnetization
augmentation part 0.4977899 magnetization
Broyden mixing:
rms(total) = 0.20633E+00 rms(broyden)= 0.20631E+00
rms(prec ) = 0.24837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4903
2.2217 1.1246 1.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3633.63568868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.29944318
PAW double counting = 6247.56208259 -6149.57947455
entropy T*S EENTRO = 0.01858802
eigenvalues EBANDS = -716.18264011
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.68751869 eV
energy without entropy = -134.70610672 energy(sigma->0) = -134.69371470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1633479E+00 (-0.2751707E-01)
number of electron 63.9999987 magnetization
augmentation part 0.5045941 magnetization
Broyden mixing:
rms(total) = 0.57512E-01 rms(broyden)= 0.57463E-01
rms(prec ) = 0.95043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.2157 1.0412 1.1928 1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3655.55205029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.79740437
PAW double counting = 6698.97642596 -6601.12837744
entropy T*S EENTRO = 0.01861690
eigenvalues EBANDS = -695.46636113
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52417077 eV
energy without entropy = -134.54278767 energy(sigma->0) = -134.53037640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2334767E-01 (-0.5956845E-02)
number of electron 63.9999987 magnetization
augmentation part 0.4974887 magnetization
Broyden mixing:
rms(total) = 0.39805E-01 rms(broyden)= 0.39787E-01
rms(prec ) = 0.67190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5546
2.2213 2.2213 0.9596 1.1855 1.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3664.20857612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12798806
PAW double counting = 6701.90393346 -6604.04959269
entropy T*S EENTRO = 0.01888419
eigenvalues EBANDS = -687.12363086
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50082310 eV
energy without entropy = -134.51970729 energy(sigma->0) = -134.50711783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9818580E-02 (-0.1103569E-02)
number of electron 63.9999987 magnetization
augmentation part 0.4979627 magnetization
Broyden mixing:
rms(total) = 0.16321E-01 rms(broyden)= 0.16317E-01
rms(prec ) = 0.39644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.4756 2.4756 0.9976 0.9976 1.1490 1.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3670.00220388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25702695
PAW double counting = 6654.44211386 -6556.54855554
entropy T*S EENTRO = 0.01875243
eigenvalues EBANDS = -681.48830920
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49100452 eV
energy without entropy = -134.50975695 energy(sigma->0) = -134.49725533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3611311E-02 (-0.6531105E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4981841 magnetization
Broyden mixing:
rms(total) = 0.13810E-01 rms(broyden)= 0.13808E-01
rms(prec ) = 0.28536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
2.8004 2.6448 0.9396 1.1561 1.1561 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3675.06822187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41867523
PAW double counting = 6657.56983017 -6559.66686155
entropy T*S EENTRO = 0.01880323
eigenvalues EBANDS = -676.58978927
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48739320 eV
energy without entropy = -134.50619643 energy(sigma->0) = -134.49366095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4290620E-02 (-0.5646473E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4974252 magnetization
Broyden mixing:
rms(total) = 0.10504E-01 rms(broyden)= 0.10500E-01
rms(prec ) = 0.18137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
3.8717 2.3618 2.3012 1.1569 1.1569 0.9638 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3679.02542791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47013608
PAW double counting = 6629.91620358 -6531.99799655
entropy T*S EENTRO = 0.01889945
eigenvalues EBANDS = -672.70366933
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49168382 eV
energy without entropy = -134.51058328 energy(sigma->0) = -134.49798364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5724773E-02 (-0.2685806E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4978606 magnetization
Broyden mixing:
rms(total) = 0.83972E-02 rms(broyden)= 0.83930E-02
rms(prec ) = 0.12097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.2493 2.3756 2.3756 1.2076 1.2076 0.9127 0.9559 1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3681.65475627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.51706852
PAW double counting = 6631.28036274 -6533.36072478
entropy T*S EENTRO = 0.01888540
eigenvalues EBANDS = -670.12841507
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49740860 eV
energy without entropy = -134.51629400 energy(sigma->0) = -134.50370373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5043466E-02 (-0.1961343E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4986947 magnetization
Broyden mixing:
rms(total) = 0.49564E-02 rms(broyden)= 0.49513E-02
rms(prec ) = 0.76721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7482
5.0413 2.3715 2.3715 1.2141 1.2141 1.0345 1.0418 1.0418 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.16912952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.50825938
PAW double counting = 6631.82328561 -6533.90692979
entropy T*S EENTRO = 0.01886461
eigenvalues EBANDS = -669.60697320
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50245206 eV
energy without entropy = -134.52131667 energy(sigma->0) = -134.50874027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3527844E-02 (-0.4532203E-04)
number of electron 63.9999987 magnetization
augmentation part 0.4983767 magnetization
Broyden mixing:
rms(total) = 0.41697E-02 rms(broyden)= 0.41682E-02
rms(prec ) = 0.60246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.5086 2.7537 2.2777 1.4014 1.2507 1.2507 1.1423 0.9535 0.9535 1.0418
1.0418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.45539309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.50173182
PAW double counting = 6636.28125053 -6538.36533733
entropy T*S EENTRO = 0.01886416
eigenvalues EBANDS = -669.31726686
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50597991 eV
energy without entropy = -134.52484407 energy(sigma->0) = -134.51226796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2531941E-02 (-0.1550193E-04)
number of electron 63.9999987 magnetization
augmentation part 0.4984855 magnetization
Broyden mixing:
rms(total) = 0.29845E-02 rms(broyden)= 0.29844E-02
rms(prec ) = 0.43652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9209
6.8183 3.0793 2.1953 2.1953 1.0833 1.0833 1.2055 1.2055 1.1923 0.9345
1.0291 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.58233332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.49175321
PAW double counting = 6635.98644529 -6538.07024774
entropy T*S EENTRO = 0.01886821
eigenvalues EBANDS = -669.18316835
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50851185 eV
energy without entropy = -134.52738005 energy(sigma->0) = -134.51480125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2565325E-02 (-0.3514742E-04)
number of electron 63.9999987 magnetization
augmentation part 0.4983619 magnetization
Broyden mixing:
rms(total) = 0.11463E-02 rms(broyden)= 0.11447E-02
rms(prec ) = 0.19989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9327
7.1585 3.5847 2.3671 2.3671 1.1194 1.1194 1.0939 1.0939 1.1760 1.1760
1.0181 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.72282666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48808991
PAW double counting = 6637.51047186 -6539.59436681
entropy T*S EENTRO = 0.01888527
eigenvalues EBANDS = -669.04150159
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51107717 eV
energy without entropy = -134.52996244 energy(sigma->0) = -134.51737226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9464015E-03 (-0.9201091E-05)
number of electron 63.9999987 magnetization
augmentation part 0.4981553 magnetization
Broyden mixing:
rms(total) = 0.14244E-02 rms(broyden)= 0.14236E-02
rms(prec ) = 0.18266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
7.4901 3.6340 2.3498 2.3498 1.1689 1.1689 1.1213 1.1213 1.1105 1.1105
1.0824 1.0824 0.9487 0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.75840152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48734471
PAW double counting = 6638.47530843 -6540.55985977
entropy T*S EENTRO = 0.01887916
eigenvalues EBANDS = -669.00546544
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51202357 eV
energy without entropy = -134.53090273 energy(sigma->0) = -134.51831663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.3256928E-03 (-0.1882177E-05)
number of electron 63.9999987 magnetization
augmentation part 0.4980246 magnetization
Broyden mixing:
rms(total) = 0.10910E-02 rms(broyden)= 0.10908E-02
rms(prec ) = 0.14258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
8.0565 4.5170 2.6971 2.6971 2.1585 1.1314 1.1314 0.9962 0.9962 1.1783
1.1783 1.1666 0.8998 0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.79776858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48892210
PAW double counting = 6638.21469676 -6540.29940734
entropy T*S EENTRO = 0.01887840
eigenvalues EBANDS = -668.96784147
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51234927 eV
energy without entropy = -134.53122767 energy(sigma->0) = -134.51864207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.5289343E-03 (-0.5604851E-05)
number of electron 63.9999987 magnetization
augmentation part 0.4981283 magnetization
Broyden mixing:
rms(total) = 0.44014E-03 rms(broyden)= 0.43939E-03
rms(prec ) = 0.55756E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
8.3740 4.9586 2.8112 2.3956 2.0394 1.4168 1.1258 1.1258 1.1663 1.1663
0.9873 0.9873 0.9826 0.9826 0.9123 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.77653244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48752321
PAW double counting = 6635.94794857 -6538.03201725
entropy T*S EENTRO = 0.01887755
eigenvalues EBANDS = -668.98884869
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51287820 eV
energy without entropy = -134.53175575 energy(sigma->0) = -134.51917072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.3163699E-04 (-0.4724347E-06)
number of electron 63.9999987 magnetization
augmentation part 0.4982140 magnetization
Broyden mixing:
rms(total) = 0.36761E-03 rms(broyden)= 0.36746E-03
rms(prec ) = 0.46147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
8.3999 5.1441 2.8561 2.4942 1.6841 1.6273 1.0967 1.0967 1.0044 1.0044
1.1988 1.1988 1.0670 1.0670 0.8952 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.77504657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48726943
PAW double counting = 6636.34938145 -6538.43344065
entropy T*S EENTRO = 0.01887591
eigenvalues EBANDS = -668.99012026
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51290984 eV
energy without entropy = -134.53178575 energy(sigma->0) = -134.51920181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6348565E-04 (-0.2797665E-06)
number of electron 63.9999987 magnetization
augmentation part 0.4982253 magnetization
Broyden mixing:
rms(total) = 0.17176E-03 rms(broyden)= 0.17166E-03
rms(prec ) = 0.23382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0840
8.8043 5.9427 3.2874 2.3620 2.3620 1.7846 1.7846 1.1058 1.1058 1.1611
1.1611 1.0008 1.0008 1.0143 1.0143 0.9273 0.8465 0.8465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.77383142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48712751
PAW double counting = 6636.66910366 -6538.75314973
entropy T*S EENTRO = 0.01887470
eigenvalues EBANDS = -668.99126890
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51297332 eV
energy without entropy = -134.53184803 energy(sigma->0) = -134.51926489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3852585E-04 (-0.3148673E-06)
number of electron 63.9999987 magnetization
augmentation part 0.4981916 magnetization
Broyden mixing:
rms(total) = 0.12853E-03 rms(broyden)= 0.12847E-03
rms(prec ) = 0.15406E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0839
8.9815 6.1972 3.6013 2.6235 2.2049 1.5606 1.5606 1.5239 1.1013 1.1013
1.0182 1.0182 1.1887 1.1887 0.9936 0.9936 0.9414 0.8980 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.78650927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48771145
PAW double counting = 6637.07003393 -6539.15415819
entropy T*S EENTRO = 0.01887512
eigenvalues EBANDS = -668.97913574
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51301185 eV
energy without entropy = -134.53188697 energy(sigma->0) = -134.51930356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.8068887E-05 (-0.6253633E-07)
number of electron 63.9999987 magnetization
augmentation part 0.4981916 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1943.18417942
-Hartree energ DENC = -3682.78812570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48760880
PAW double counting = 6636.89579178 -6538.97989784
entropy T*S EENTRO = 0.01887568
eigenvalues EBANDS = -668.97744350
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51301992 eV
energy without entropy = -134.53189560 energy(sigma->0) = -134.51931181
--------------------------------------------------------------------------------------------------------
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 -72.5054 2 -71.7855 3 -71.7811 4 -93.4192 5 -93.0547
6 -93.1399 7 -92.5272 8 -92.5571 9 -92.5016 10 -80.4662
11 -40.2949 12 -40.2407 13 -40.2791 14 -40.1327 15 -40.1451
16 -40.2699 17 -40.3853 18 -40.2694 19 -44.7645 20 -39.5095
21 -39.5214 22 -39.8175 23 -39.7061 24 -39.6837 25 -39.6186
26 -39.6720 27 -39.6642 28 -42.6445 29 -42.1879
E-fermi : -4.9082 XC(G=0): -1.8550 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8497 2.00000
2 -20.2704 2.00000
3 -20.0990 2.00000
4 -19.4154 2.00000
5 -13.8454 2.00000
6 -13.1191 2.00000
7 -12.6102 2.00000
8 -12.5716 2.00000
9 -12.3693 2.00000
10 -11.3683 2.00000
11 -11.0693 2.00000
12 -10.7679 2.00000
13 -9.5211 2.00000
14 -9.2817 2.00000
15 -9.1902 2.00000
16 -8.8039 2.00000
17 -8.7531 2.00000
18 -8.3661 2.00000
19 -8.2376 2.00000
20 -8.0087 2.00000
21 -7.8543 2.00000
22 -7.7079 2.00000
23 -7.5283 2.00000
24 -7.4298 2.00000
25 -7.2220 2.00000
26 -7.1040 2.00000
27 -7.0472 2.00000
28 -6.9546 2.00000
29 -6.8388 2.00000
30 -5.9484 2.00000
31 -5.2704 2.02801
32 -5.0652 1.97243
33 -0.6348 -0.00000
34 -0.3858 -0.00000
35 -0.1006 -0.00000
36 0.1194 -0.00000
37 0.2867 -0.00000
38 0.3962 -0.00000
39 0.5270 0.00000
40 0.6214 0.00000
41 0.7190 0.00000
42 0.7719 0.00000
43 0.9269 0.00000
44 0.9665 0.00000
45 1.0343 0.00000
46 1.1110 0.00000
47 1.2126 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8495 2.00000
2 -20.2704 2.00000
3 -20.0990 2.00000
4 -19.4154 2.00000
5 -13.8453 2.00000
6 -13.1191 2.00000
7 -12.6102 2.00000
8 -12.5716 2.00000
9 -12.3692 2.00000
10 -11.3682 2.00000
11 -11.0691 2.00000
12 -10.7677 2.00000
13 -9.5209 2.00000
14 -9.2815 2.00000
15 -9.1901 2.00000
16 -8.8038 2.00000
17 -8.7530 2.00000
18 -8.3661 2.00000
19 -8.2375 2.00000
20 -8.0086 2.00000
21 -7.8543 2.00000
22 -7.7079 2.00000
23 -7.5281 2.00000
24 -7.4296 2.00000
25 -7.2219 2.00000
26 -7.1040 2.00000
27 -7.0471 2.00000
28 -6.9546 2.00000
29 -6.8387 2.00000
30 -5.9482 2.00000
31 -5.2700 2.02815
32 -5.0651 1.97211
33 -0.6442 -0.00000
34 -0.3136 -0.00000
35 -0.0573 -0.00000
36 0.1245 -0.00000
37 0.2122 -0.00000
38 0.4479 0.00000
39 0.5144 0.00000
40 0.6832 0.00000
41 0.7837 0.00000
42 0.8019 0.00000
43 0.8399 0.00000
44 0.9268 0.00000
45 0.9686 0.00000
46 1.0373 0.00000
47 1.2284 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8496 2.00000
2 -20.2704 2.00000
3 -20.0990 2.00000
4 -19.4154 2.00000
5 -13.8452 2.00000
6 -13.1191 2.00000
7 -12.6102 2.00000
8 -12.5715 2.00000
9 -12.3692 2.00000
10 -11.3683 2.00000
11 -11.0691 2.00000
12 -10.7678 2.00000
13 -9.5211 2.00000
14 -9.2815 2.00000
15 -9.1901 2.00000
16 -8.8038 2.00000
17 -8.7529 2.00000
18 -8.3660 2.00000
19 -8.2376 2.00000
20 -8.0086 2.00000
21 -7.8542 2.00000
22 -7.7079 2.00000
23 -7.5282 2.00000
24 -7.4297 2.00000
25 -7.2219 2.00000
26 -7.1040 2.00000
27 -7.0472 2.00000
28 -6.9546 2.00000
29 -6.8388 2.00000
30 -5.9479 2.00000
31 -5.2699 2.02819
32 -5.0649 1.97155
33 -0.6436 -0.00000
34 -0.3864 -0.00000
35 -0.0002 -0.00000
36 0.1375 -0.00000
37 0.2861 -0.00000
38 0.4132 -0.00000
39 0.5028 0.00000
40 0.5954 0.00000
41 0.6704 0.00000
42 0.7651 0.00000
43 0.8610 0.00000
44 1.0332 0.00000
45 1.0580 0.00000
46 1.1009 0.00000
47 1.1642 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8495 2.00000
2 -20.2703 2.00000
3 -20.0990 2.00000
4 -19.4153 2.00000
5 -13.8452 2.00000
6 -13.1190 2.00000
7 -12.6101 2.00000
8 -12.5715 2.00000
9 -12.3691 2.00000
10 -11.3680 2.00000
11 -11.0690 2.00000
12 -10.7676 2.00000
13 -9.5209 2.00000
14 -9.2815 2.00000
15 -9.1901 2.00000
16 -8.8037 2.00000
17 -8.7528 2.00000
18 -8.3660 2.00000
19 -8.2374 2.00000
20 -8.0086 2.00000
21 -7.8543 2.00000
22 -7.7079 2.00000
23 -7.5281 2.00000
24 -7.4296 2.00000
25 -7.2218 2.00000
26 -7.1040 2.00000
27 -7.0471 2.00000
28 -6.9546 2.00000
29 -6.8387 2.00000
30 -5.9479 2.00000
31 -5.2697 2.02826
32 -5.0648 1.97130
33 -0.6513 -0.00000
34 -0.3280 -0.00000
35 0.0449 -0.00000
36 0.1535 -0.00000
37 0.2705 -0.00000
38 0.4334 0.00000
39 0.5216 0.00000
40 0.5813 0.00000
41 0.7182 0.00000
42 0.8199 0.00000
43 0.8728 0.00000
44 0.9407 0.00000
45 0.9761 0.00000
46 1.0353 0.00000
47 1.0854 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
13.809 16.579 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.579 19.907 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.158 -0.003 -0.001 -9.889 -0.004 -0.002
-0.000 -0.000 -0.003 -7.109 -0.009 -0.004 -9.812 -0.014
-0.000 -0.000 -0.001 -0.009 -7.158 -0.002 -0.014 -9.888
0.000 0.000 -9.889 -0.004 -0.002 -13.004 -0.007 -0.003
-0.000 -0.000 -0.004 -9.812 -0.014 -0.007 -12.885 -0.021
-0.000 -0.000 -0.002 -0.014 -9.888 -0.003 -0.021 -13.003
total augmentation occupancy for first ion, spin component: 1
7.524 -3.443 -0.003 0.014 0.020 -0.001 -0.005 -0.007
-3.443 1.652 0.015 -0.009 -0.012 -0.001 0.004 0.004
-0.003 0.015 2.364 0.015 0.025 -0.433 -0.010 -0.006
0.014 -0.009 0.015 2.061 0.056 -0.010 -0.244 -0.034
0.020 -0.012 0.025 0.056 2.350 -0.006 -0.034 -0.430
-0.001 -0.001 -0.433 -0.010 -0.006 0.087 0.003 0.002
-0.005 0.004 -0.010 -0.244 -0.034 0.003 0.034 0.010
-0.007 0.004 -0.006 -0.034 -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 2178.59259 -111.74162 -123.66875 199.66962 -69.29212 34.73945
Hartree 2507.03337 601.94325 573.81449 113.66163 -54.41841 28.10254
E(xc) -230.38565 -231.13757 -231.09105 0.10365 -0.00993 0.10160
Local -5326.01617 -1145.43550 -1102.40224 -308.82400 124.45133 -58.43998
n-local 108.82116 106.71869 104.40500 1.72584 0.59447 0.54592
augment -20.29664 -20.01221 -20.95915 0.00295 0.20765 -0.26698
Kinetic 775.60273 791.83827 791.36249 -7.09158 -1.27972 -5.14537
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.1793387 -2.3574024 -3.0699112 -0.7518844 0.2532683 -0.3628042
in kB -0.8747730 -1.7486003 -2.2771029 -0.5577094 0.1878614 -0.2691096
external PRESSURE = -1.6334921 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
-----------------------------------------------------------------------------------------------
0.737E+02 0.282E+02 -.188E+02 -.738E+02 -.271E+02 0.188E+02 0.455E-02 -.111E+01 0.973E-01 -.173E-03 0.223E-03 -.145E-04
-.689E+02 -.114E+02 -.298E+02 0.680E+02 0.120E+02 0.284E+02 0.978E+00 -.547E+00 0.136E+01 0.285E-03 0.702E-04 0.922E-04
-.390E+01 0.539E+02 0.738E+02 0.909E+01 -.529E+02 -.669E+02 -.499E+01 -.125E+01 -.687E+01 -.295E-03 -.295E-03 -.428E-03
0.441E+02 -.946E+02 -.107E+03 -.450E+02 0.959E+02 0.110E+03 0.864E+00 -.119E+01 -.249E+01 -.437E-03 -.126E-03 -.167E-04
0.132E+03 -.216E+01 0.190E+02 -.134E+03 0.261E+01 -.194E+02 0.252E+01 -.468E+00 0.402E+00 0.886E-04 0.633E-04 0.481E-04
-.228E+01 0.144E+03 -.148E+02 0.287E+01 -.146E+03 0.151E+02 -.591E+00 0.217E+01 -.273E+00 -.197E-03 0.120E-03 0.604E-06
-.869E+02 0.772E+00 0.122E+03 0.861E+02 -.150E+01 -.124E+03 0.887E+00 0.734E+00 0.228E+01 0.374E-03 0.100E-03 0.162E-04
-.118E+03 -.608E+02 -.331E+02 0.120E+03 0.615E+02 0.331E+02 -.169E+01 -.618E+00 -.385E-01 0.551E-04 -.460E-04 0.909E-05
0.193E+02 0.477E+02 -.131E+03 -.198E+02 -.483E+02 0.133E+03 0.506E+00 0.591E+00 -.231E+01 0.247E-03 0.899E-04 0.103E-03
-.305E+02 -.138E+03 0.829E+02 0.617E+02 0.135E+03 -.689E+02 -.313E+02 0.318E+01 -.142E+02 -.614E-03 0.228E-03 -.479E-03
0.254E+02 -.471E+02 -.142E+02 -.274E+02 0.498E+02 0.146E+02 0.183E+01 -.260E+01 -.303E+00 -.479E-04 0.195E-05 -.342E-05
-.117E+02 -.817E+01 -.487E+02 0.137E+02 0.768E+01 0.512E+02 -.198E+01 0.483E+00 -.251E+01 -.440E-04 0.139E-04 0.233E-04
0.253E+02 -.356E+02 0.360E+01 -.260E+02 0.386E+02 -.367E+01 0.786E+00 -.300E+01 0.620E-01 -.261E-04 0.873E-05 0.770E-05
0.291E+02 0.171E+02 -.261E+02 -.307E+02 -.185E+02 0.283E+02 0.160E+01 0.142E+01 -.224E+01 -.225E-04 0.162E-04 0.542E-05
0.231E+02 0.155E+02 0.364E+02 -.239E+02 -.168E+02 -.391E+02 0.769E+00 0.130E+01 0.268E+01 -.219E-04 0.868E-05 0.259E-04
-.118E+02 0.314E+02 0.289E+02 0.137E+02 -.319E+02 -.312E+02 -.189E+01 0.519E+00 0.233E+01 -.226E-04 -.275E-04 -.361E-04
0.254E+02 0.413E+02 0.548E+00 -.277E+02 -.433E+02 -.734E+00 0.233E+01 0.202E+01 0.193E+00 -.139E-04 -.937E-05 0.736E-05
-.109E+02 0.259E+02 -.372E+02 0.124E+02 -.264E+02 0.399E+02 -.156E+01 0.447E+00 -.266E+01 -.278E-04 -.437E-04 0.464E-04
0.294E+02 -.389E+02 0.101E+03 -.319E+02 0.409E+02 -.108E+03 0.243E+01 -.196E+01 0.766E+01 -.700E-04 0.295E-04 -.826E-04
-.172E+02 -.349E+02 0.363E+02 0.180E+02 0.374E+02 -.378E+02 -.726E+00 -.252E+01 0.155E+01 0.571E-04 0.359E-04 -.700E-04
-.261E+02 0.355E+02 0.317E+02 0.275E+02 -.381E+02 -.331E+02 -.127E+01 0.246E+01 0.136E+01 0.602E-04 -.147E-04 -.598E-04
-.289E+02 -.154E+02 0.274E+02 0.302E+02 0.160E+02 -.301E+02 -.138E+01 -.574E+00 0.265E+01 0.688E-04 0.837E-05 -.350E-04
-.306E+02 0.160E+02 -.239E+02 0.323E+02 -.178E+02 0.256E+02 -.178E+01 0.184E+01 -.164E+01 0.647E-04 -.295E-05 0.323E-04
-.103E+02 -.395E+02 -.221E+02 0.100E+02 0.421E+02 0.236E+02 0.262E+00 -.262E+01 -.151E+01 0.401E-04 0.268E-04 0.574E-04
0.205E+02 -.166E+02 -.310E+02 -.231E+02 0.182E+02 0.315E+02 0.255E+01 -.160E+01 -.449E+00 -.670E-05 0.359E-04 0.722E-04
-.167E+02 0.331E+01 -.453E+02 0.183E+02 -.307E+01 0.478E+02 -.167E+01 -.237E+00 -.250E+01 0.412E-04 0.175E-04 0.920E-04
0.327E+01 0.453E+02 -.155E+02 -.402E+01 -.482E+02 0.152E+02 0.758E+00 0.293E+01 0.363E+00 0.254E-05 -.491E-04 0.502E-04
0.235E+02 0.747E+02 0.432E+02 -.262E+02 -.809E+02 -.460E+02 0.281E+01 0.610E+01 0.274E+01 -.711E-04 -.119E-03 -.103E-03
0.253E+02 -.385E+02 0.745E+01 -.304E+02 0.436E+02 -.658E+01 0.511E+01 -.502E+01 -.842E+00 -.900E-04 0.608E-04 -.408E-04
-----------------------------------------------------------------------------------------------
0.238E+02 -.881E+00 0.150E+02 -.355E-13 0.142E-13 -.444E-14 -.238E+02 0.868E+00 -.150E+02 -.796E-03 0.425E-03 -.679E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.47334 5.43558 6.22938 -0.068300 -0.060888 0.030914
11.05139 5.98923 6.61592 0.020475 -0.010488 -0.029678
8.78960 5.46286 5.01839 0.200480 -0.204994 -0.019793
5.48717 6.81515 6.49230 -0.066773 0.069495 -0.037549
2.74460 5.56416 5.94096 0.006079 -0.018237 -0.006837
5.14985 3.81307 6.29174 -0.007215 0.012028 -0.012035
10.46742 5.77224 4.97755 0.029359 0.005913 0.023287
12.59624 6.72274 6.94070 0.034133 0.017230 0.020477
10.08472 5.38183 7.93837 -0.019045 -0.010481 0.023591
6.55802 7.08840 5.24682 -0.078148 0.228943 -0.172434
4.62537 8.01205 6.63442 -0.139089 0.071508 0.107961
6.39317 6.58651 7.64486 -0.000254 -0.003034 0.018874
2.38346 7.01004 5.90864 -0.000481 0.012316 -0.007640
1.97974 4.87667 7.02256 -0.012528 0.000832 0.002257
2.38195 4.93147 4.63721 -0.002648 -0.005764 -0.006455
6.08137 3.56754 5.14971 -0.007097 -0.007913 -0.005351
4.00971 2.85425 6.19568 -0.004435 -0.008069 0.007174
5.89321 3.60192 7.56679 0.010111 -0.002922 0.011236
6.24476 7.31677 4.35598 -0.095168 0.015827 0.111296
10.83101 7.01302 4.22363 0.019400 -0.010573 -0.000072
11.08168 4.58363 4.32354 0.117299 -0.060098 -0.044530
13.26804 6.99574 5.63292 0.000494 0.005083 -0.005453
13.47365 5.81696 7.74512 0.001248 0.003529 -0.005601
12.46604 8.01210 7.68855 0.002509 -0.001606 0.001922
8.83368 6.16715 8.16211 0.018235 -0.006403 -0.001599
10.93030 5.51176 9.16886 0.000782 -0.001229 -0.003810
9.71766 3.94421 7.76237 0.004879 0.001039 0.003826
8.39928 4.61236 4.62898 0.068630 -0.115183 -0.036432
8.07008 6.17620 5.13299 -0.032931 0.084139 0.032453
-----------------------------------------------------------------------------------
total drift: 0.005098 -0.012109 -0.015462
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5130199187 eV
energy without entropy= -134.5318955957 energy(sigma->0) = -134.51931181
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.196 0.006 3.171
2 0.969 2.200 0.006 3.175
3 0.960 2.258 0.013 3.231
4 0.683 0.976 0.264 1.923
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.679 0.987 0.244 1.910
8 0.690 0.993 0.171 1.854
9 0.690 0.987 0.170 1.847
10 1.243 2.957 0.010 4.210
11 0.152 0.001 0.000 0.153
12 0.152 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 0.151
18 0.150 0.001 0.000 0.150
19 0.153 0.006 0.000 0.159
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.153
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 0.166
29 0.155 0.005 0.000 0.160
--------------------------------------------------
tot 11.15 15.56 1.21 27.92
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): 147.615
User time (sec): 146.567
System time (sec): 1.048
Elapsed time (sec): 147.776
Maximum memory used (kb): 1190852.
Average memory used (kb): N/A
Minor page faults: 166636
Major page faults: 0
Voluntary context switches: 2381