./iterations/neb0_image09_iter18_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 22:17:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 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 0.305 0.446 0.519- 4 1.74 5 1.75 6 1.75
2 0.731 0.504 0.552- 8 1.74 7 1.75 9 1.75
3 0.583 0.455 0.419- 28 1.02 29 1.04 7 1.70
4 0.370 0.564 0.542- 11 1.48 12 1.50 10 1.66 1 1.74
5 0.190 0.458 0.494- 14 1.49 15 1.49 13 1.49 1 1.75
6 0.351 0.312 0.524- 17 1.49 18 1.49 16 1.49 1 1.75
7 0.694 0.485 0.415- 21 1.49 20 1.50 3 1.70 2 1.75
8 0.834 0.566 0.579- 23 1.49 24 1.49 22 1.49 2 1.74
9 0.666 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.437 0.597 0.437- 19 0.97 4 1.66
11 0.313 0.664 0.555- 4 1.48
12 0.433 0.544 0.636- 4 1.50
13 0.166 0.579 0.492- 5 1.49
14 0.139 0.401 0.585- 5 1.49
15 0.166 0.405 0.386- 5 1.49
16 0.412 0.292 0.428- 6 1.49
17 0.275 0.232 0.516- 6 1.49
18 0.400 0.295 0.630- 6 1.49
19 0.420 0.606 0.359- 10 0.97
20 0.716 0.589 0.353- 7 1.50
21 0.735 0.386 0.360- 7 1.49
22 0.878 0.588 0.470- 8 1.49
23 0.892 0.490 0.646- 8 1.49
24 0.824 0.673 0.641- 8 1.49
25 0.583 0.519 0.681- 9 1.49
26 0.722 0.464 0.765- 9 1.50
27 0.641 0.334 0.648- 9 1.49
28 0.555 0.385 0.385- 3 1.02
29 0.536 0.517 0.429- 3 1.04
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)
0.304504440 0.446320950 0.518966890
0.730640160 0.504214530 0.551803900
0.583003320 0.454728990 0.418986330
0.369766010 0.564104880 0.541704740
0.189887380 0.457993400 0.494253330
0.350591050 0.312077580 0.523759300
0.693990100 0.484718130 0.415099110
0.833510640 0.565611370 0.579329510
0.665640650 0.453327830 0.662020960
0.437419550 0.596989510 0.437072020
0.312638790 0.664106190 0.555215930
0.433258250 0.543564380 0.636144060
0.166268780 0.578862470 0.491618850
0.139170090 0.400978420 0.584566560
0.166083240 0.405449260 0.385652180
0.412497870 0.291707660 0.428377690
0.274588310 0.232332990 0.515778540
0.400327960 0.294697380 0.630088250
0.419802110 0.606338740 0.359466580
0.715554040 0.589263770 0.352686270
0.735096870 0.385755450 0.359692260
0.877757720 0.588121180 0.470021550
0.891558720 0.489883410 0.646015850
0.824370830 0.672771120 0.641396670
0.582617990 0.518795390 0.680895490
0.721830550 0.464319390 0.764564050
0.641040320 0.333766500 0.647661440
0.555213290 0.385265500 0.384886660
0.535804910 0.516901980 0.428695570
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)
0.30450444 0.44632095 0.51896689
0.73064016 0.50421453 0.55180390
0.58300332 0.45472899 0.41898633
0.36976601 0.56410488 0.54170474
0.18988738 0.45799340 0.49425333
0.35059105 0.31207758 0.52375930
0.69399010 0.48471813 0.41509911
0.83351064 0.56561137 0.57932951
0.66564065 0.45332783 0.66202096
0.43741955 0.59698951 0.43707202
0.31263879 0.66410619 0.55521593
0.43325825 0.54356438 0.63614406
0.16626878 0.57886247 0.49161885
0.13917009 0.40097842 0.58456656
0.16608324 0.40544926 0.38565218
0.41249787 0.29170766 0.42837769
0.27458831 0.23233299 0.51577854
0.40032796 0.29469738 0.63008825
0.41980211 0.60633874 0.35946658
0.71555404 0.58926377 0.35268627
0.73509687 0.38575545 0.35969226
0.87775772 0.58812118 0.47002155
0.89155872 0.48988341 0.64601585
0.82437083 0.67277112 0.64139667
0.58261799 0.51879539 0.68089549
0.72183055 0.46431939 0.76456405
0.64104032 0.33376650 0.64766144
0.55521329 0.38526550 0.38488666
0.53580491 0.51690198 0.42869557
position of ions in cartesian coordinates (Angst):
4.56756660 5.35585140 6.22760268
10.95960240 6.05057436 6.62164680
8.74504980 5.45674788 5.02783596
5.54649015 6.76925856 6.50045688
2.84831070 5.49592080 5.93103996
5.25886575 3.74493096 6.28511160
10.40985150 5.81661756 4.98118932
12.50265960 6.78733644 6.95195412
9.98460975 5.43993396 7.94425152
6.56129325 7.16387412 5.24486424
4.68958185 7.96927428 6.66259116
6.49887375 6.52277256 7.63372872
2.49403170 6.94634964 5.89942620
2.08755135 4.81174104 7.01479872
2.49124860 4.86539112 4.62782616
6.18746805 3.50049192 5.14053228
4.11882465 2.78799588 6.18934248
6.00491940 3.53636856 7.56105900
6.29703165 7.27606488 4.31359896
10.73331060 7.07116524 4.23223524
11.02645305 4.62906540 4.31630712
13.16636580 7.05745416 5.64025860
13.37338080 5.87860092 7.75219020
12.36556245 8.07325344 7.69676004
8.73926985 6.22554468 8.17074588
10.82745825 5.57183268 9.17476860
9.61560480 4.00519800 7.77193728
8.32819935 4.62318600 4.61863992
8.03707365 6.20282376 5.14434684
--------------------------------------------------------------------------------------------------------
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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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 2432
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) : 0.4076377E+03 (-0.1590250E+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 = 1974.14930594
-Hartree energ DENC = -3485.86788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90897227
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02627972
eigenvalues EBANDS = -341.19177648
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.63771487 eV
energy without entropy = 407.66399459 energy(sigma->0) = 407.64647477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4191447E+03 (-0.3999752E+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 = 1974.14930594
-Hartree energ DENC = -3485.86788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90897227
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00695414
eigenvalues EBANDS = -760.36968901
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.50696380 eV
energy without entropy = -11.51391794 energy(sigma->0) = -11.50928185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1296142E+03 (-0.1290048E+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 = 1974.14930594
-Hartree energ DENC = -3485.86788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90897227
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00881001
eigenvalues EBANDS = -889.98576207
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.12118099 eV
energy without entropy = -141.12999100 energy(sigma->0) = -141.12411766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7761935E+01 (-0.7750726E+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 = 1974.14930594
-Hartree energ DENC = -3485.86788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90897227
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01823500
eigenvalues EBANDS = -897.75712215
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.88311608 eV
energy without entropy = -148.90135108 energy(sigma->0) = -148.88919442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1903773E+00 (-0.1902775E+00)
number of electron 63.9999896 magnetization
augmentation part 1.0309969 magnetization
Broyden mixing:
rms(total) = 0.24825E+01 rms(broyden)= 0.24813E+01
rms(prec ) = 0.27955E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3485.86788869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90897227
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01842055
eigenvalues EBANDS = -897.94768498
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.07349336 eV
energy without entropy = -149.09191391 energy(sigma->0) = -149.07963354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1237032E+02 (-0.3660945E+01)
number of electron 63.9999915 magnetization
augmentation part 0.5954887 magnetization
Broyden mixing:
rms(total) = 0.13097E+01 rms(broyden)= 0.13094E+01
rms(prec ) = 0.14027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
1.2796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3598.87613578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.67789883
PAW double counting = 3177.26012619 -3078.57100680
entropy T*S EENTRO = 0.01947482
eigenvalues EBANDS = -779.00883098
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.70317634 eV
energy without entropy = -136.72265116 energy(sigma->0) = -136.70966794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1475115E+01 (-0.4867260E+00)
number of electron 63.9999919 magnetization
augmentation part 0.4675270 magnetization
Broyden mixing:
rms(total) = 0.59892E+00 rms(broyden)= 0.59869E+00
rms(prec ) = 0.66155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
1.3303 1.3303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3644.25257553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.48260370
PAW double counting = 5357.91722553 -5259.74042348
entropy T*S EENTRO = 0.01843052
eigenvalues EBANDS = -735.44861974
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.22806162 eV
energy without entropy = -135.24649214 energy(sigma->0) = -135.23420513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6299584E+00 (-0.9142624E-01)
number of electron 63.9999918 magnetization
augmentation part 0.4976427 magnetization
Broyden mixing:
rms(total) = 0.20613E+00 rms(broyden)= 0.20611E+00
rms(prec ) = 0.24832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4894
2.2226 1.1229 1.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3664.64370923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.28630356
PAW double counting = 6244.39540159 -6146.41598071
entropy T*S EENTRO = 0.01878899
eigenvalues EBANDS = -716.03420482
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59810324 eV
energy without entropy = -134.61689223 energy(sigma->0) = -134.60436624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1627913E+00 (-0.2813130E-01)
number of electron 63.9999918 magnetization
augmentation part 0.5042575 magnetization
Broyden mixing:
rms(total) = 0.57673E-01 rms(broyden)= 0.57623E-01
rms(prec ) = 0.95143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.2153 1.0318 1.1883 1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3686.61521211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.78361659
PAW double counting = 6700.88445976 -6603.04129352
entropy T*S EENTRO = 0.01881465
eigenvalues EBANDS = -695.26099465
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43531191 eV
energy without entropy = -134.45412656 energy(sigma->0) = -134.44158346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) : 0.2270923E-01 (-0.5879436E-02)
number of electron 63.9999918 magnetization
augmentation part 0.4971037 magnetization
Broyden mixing:
rms(total) = 0.40260E-01 rms(broyden)= 0.40242E-01
rms(prec ) = 0.67581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5433
2.2000 2.2000 0.9563 1.1800 1.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3695.09654864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10497831
PAW double counting = 6702.56333313 -6604.71429259
entropy T*S EENTRO = 0.01921274
eigenvalues EBANDS = -687.08458301
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41260268 eV
energy without entropy = -134.43181542 energy(sigma->0) = -134.41900692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9604020E-02 (-0.1107370E-02)
number of electron 63.9999918 magnetization
augmentation part 0.4972087 magnetization
Broyden mixing:
rms(total) = 0.16462E-01 rms(broyden)= 0.16459E-01
rms(prec ) = 0.39878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
2.4749 2.4749 0.9741 0.9741 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3701.00543681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24108582
PAW double counting = 6655.25569036 -6557.36876372
entropy T*S EENTRO = 0.01906272
eigenvalues EBANDS = -681.33993441
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40299866 eV
energy without entropy = -134.42206138 energy(sigma->0) = -134.40935290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3521837E-02 (-0.6221927E-03)
number of electron 63.9999918 magnetization
augmentation part 0.4977250 magnetization
Broyden mixing:
rms(total) = 0.13748E-01 rms(broyden)= 0.13746E-01
rms(prec ) = 0.28564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6021
2.9622 2.5738 0.9467 1.1846 1.1846 1.1813 1.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3706.02595143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.39780405
PAW double counting = 6654.13490815 -6556.23725703
entropy T*S EENTRO = 0.01909237
eigenvalues EBANDS = -676.48337031
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.39947682 eV
energy without entropy = -134.41856919 energy(sigma->0) = -134.40584094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4347378E-02 (-0.5938938E-03)
number of electron 63.9999918 magnetization
augmentation part 0.4972473 magnetization
Broyden mixing:
rms(total) = 0.10328E-01 rms(broyden)= 0.10324E-01
rms(prec ) = 0.17642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
3.7700 2.4328 2.1732 1.1644 1.1644 0.9616 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3710.32619350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.46179613
PAW double counting = 6629.59637541 -6531.68367484
entropy T*S EENTRO = 0.01926283
eigenvalues EBANDS = -672.26668759
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40382420 eV
energy without entropy = -134.42308702 energy(sigma->0) = -134.41024514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5523521E-02 (-0.2423289E-03)
number of electron 63.9999918 magnetization
augmentation part 0.4974115 magnetization
Broyden mixing:
rms(total) = 0.85187E-02 rms(broyden)= 0.85153E-02
rms(prec ) = 0.12355E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
4.1963 2.4062 2.2843 1.2014 1.2014 0.9556 0.9556 1.0009 1.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3712.67367417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.50309118
PAW double counting = 6632.00042928 -6534.08731543
entropy T*S EENTRO = 0.01924405
eigenvalues EBANDS = -669.96642000
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.40934772 eV
energy without entropy = -134.42859177 energy(sigma->0) = -134.41576240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5281514E-02 (-0.2354809E-03)
number of electron 63.9999918 magnetization
augmentation part 0.4984254 magnetization
Broyden mixing:
rms(total) = 0.54656E-02 rms(broyden)= 0.54602E-02
rms(prec ) = 0.81404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7666
5.1130 2.4042 2.4042 1.2248 1.2248 1.1568 1.0216 1.0216 1.0477 1.0477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.21653538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.49190265
PAW double counting = 6631.79657509 -6533.88600759
entropy T*S EENTRO = 0.01918131
eigenvalues EBANDS = -669.41504269
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41462923 eV
energy without entropy = -134.43381054 energy(sigma->0) = -134.42102300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3436843E-02 (-0.4608529E-04)
number of electron 63.9999918 magnetization
augmentation part 0.4980945 magnetization
Broyden mixing:
rms(total) = 0.45460E-02 rms(broyden)= 0.45447E-02
rms(prec ) = 0.62811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7951
5.6283 2.7798 2.3162 1.4722 1.2466 1.2466 1.1211 0.9518 0.9119 1.0356
1.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.61737973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48927441
PAW double counting = 6636.87565444 -6538.96560375
entropy T*S EENTRO = 0.01920576
eigenvalues EBANDS = -669.01451458
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41806608 eV
energy without entropy = -134.43727184 energy(sigma->0) = -134.42446800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.2316411E-02 (-0.1693144E-04)
number of electron 63.9999918 magnetization
augmentation part 0.4981633 magnetization
Broyden mixing:
rms(total) = 0.28231E-02 rms(broyden)= 0.28228E-02
rms(prec ) = 0.42155E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9051
6.6874 3.0963 2.2035 2.2035 1.0723 1.0723 1.1969 1.1969 1.1031 0.9406
1.0439 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.73997801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48043525
PAW double counting = 6636.42726421 -6538.51671815
entropy T*S EENTRO = 0.01920558
eigenvalues EBANDS = -668.88588874
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42038249 eV
energy without entropy = -134.43958807 energy(sigma->0) = -134.42678435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2579772E-02 (-0.3664216E-04)
number of electron 63.9999918 magnetization
augmentation part 0.4979093 magnetization
Broyden mixing:
rms(total) = 0.11703E-02 rms(broyden)= 0.11686E-02
rms(prec ) = 0.20070E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.1612 3.5325 2.3556 2.3556 1.0883 1.0883 1.1391 1.1391 1.1603 1.1603
1.0396 0.9267 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.84420935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47575090
PAW double counting = 6638.10057200 -6540.19037514
entropy T*S EENTRO = 0.01923212
eigenvalues EBANDS = -668.77923017
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42296226 eV
energy without entropy = -134.44219438 energy(sigma->0) = -134.42937296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9295612E-03 (-0.7592365E-05)
number of electron 63.9999918 magnetization
augmentation part 0.4977705 magnetization
Broyden mixing:
rms(total) = 0.15093E-02 rms(broyden)= 0.15087E-02
rms(prec ) = 0.19123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9249
7.5419 3.6497 2.3671 2.3671 1.5321 1.1302 1.1302 1.2091 1.2091 0.9841
0.9841 1.0370 0.8615 0.9445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.87294781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47428539
PAW double counting = 6638.00304823 -6540.09317861
entropy T*S EENTRO = 0.01922988
eigenvalues EBANDS = -668.74962627
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42389182 eV
energy without entropy = -134.44312170 energy(sigma->0) = -134.43030178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.4563877E-03 (-0.2153473E-05)
number of electron 63.9999918 magnetization
augmentation part 0.4976946 magnetization
Broyden mixing:
rms(total) = 0.88770E-03 rms(broyden)= 0.88757E-03
rms(prec ) = 0.11914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0778
8.2777 4.7821 2.8047 2.6044 2.1025 1.1166 1.1166 1.2420 1.1498 1.1498
1.0246 1.0246 0.9181 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.91630178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47611004
PAW double counting = 6637.61084130 -6539.70113470
entropy T*S EENTRO = 0.01922708
eigenvalues EBANDS = -668.70838753
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42434821 eV
energy without entropy = -134.44357528 energy(sigma->0) = -134.43075723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3956345E-03 (-0.5499616E-05)
number of electron 63.9999918 magnetization
augmentation part 0.4978408 magnetization
Broyden mixing:
rms(total) = 0.64298E-03 rms(broyden)= 0.64243E-03
rms(prec ) = 0.77070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
8.2939 4.8621 2.7367 2.5104 1.9119 1.1206 1.1206 1.4201 1.1588 1.1588
0.9880 0.9880 0.9277 0.9635 0.9635 0.6953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.88816046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47431746
PAW double counting = 6636.01379336 -6538.10368097
entropy T*S EENTRO = 0.01921868
eigenvalues EBANDS = -668.73552929
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42474384 eV
energy without entropy = -134.44396253 energy(sigma->0) = -134.43115007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2185803E-04 (-0.4440947E-06)
number of electron 63.9999918 magnetization
augmentation part 0.4978780 magnetization
Broyden mixing:
rms(total) = 0.43172E-03 rms(broyden)= 0.43162E-03
rms(prec ) = 0.53561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0340
8.4430 5.1985 2.8997 2.5004 1.9973 1.9973 1.1406 1.1406 1.0150 1.0150
1.1452 1.1452 1.1990 0.9775 0.9775 0.8486 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.89234851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47440316
PAW double counting = 6636.46434567 -6538.55423368
entropy T*S EENTRO = 0.01922149
eigenvalues EBANDS = -668.73145122
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42476570 eV
energy without entropy = -134.44398719 energy(sigma->0) = -134.43117286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 337
total energy-change (2. order) :-0.8499000E-04 (-0.1106082E-05)
number of electron 63.9999918 magnetization
augmentation part 0.4978268 magnetization
Broyden mixing:
rms(total) = 0.31134E-03 rms(broyden)= 0.31102E-03
rms(prec ) = 0.36725E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
8.7000 5.6104 3.1210 2.3351 2.3351 1.1459 1.1459 1.5019 1.0075 1.0075
1.2816 1.2816 1.1365 1.1365 1.1056 0.9674 0.8565 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.90268581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47481997
PAW double counting = 6636.75575868 -6538.84550854
entropy T*S EENTRO = 0.01922472
eigenvalues EBANDS = -668.72175710
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42485069 eV
energy without entropy = -134.44407541 energy(sigma->0) = -134.43125893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1380003E-04 (-0.1870286E-06)
number of electron 63.9999918 magnetization
augmentation part 0.4978287 magnetization
Broyden mixing:
rms(total) = 0.23499E-03 rms(broyden)= 0.23493E-03
rms(prec ) = 0.27673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0576
8.8111 6.2240 3.4522 2.5663 2.3592 1.7787 1.2804 1.2804 1.2271 1.2271
1.1208 1.1208 1.0514 1.0514 1.0686 0.9014 0.9014 0.8357 0.8357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.90535490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47495428
PAW double counting = 6636.79642579 -6538.88620522
entropy T*S EENTRO = 0.01922307
eigenvalues EBANDS = -668.71920489
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42486449 eV
energy without entropy = -134.44408756 energy(sigma->0) = -134.43127218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.1121160E-04 (-0.1364049E-06)
number of electron 63.9999918 magnetization
augmentation part 0.4978448 magnetization
Broyden mixing:
rms(total) = 0.97987E-04 rms(broyden)= 0.97886E-04
rms(prec ) = 0.11694E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0547
8.9967 6.2985 3.5971 2.6140 2.3141 2.0323 1.3027 1.3027 1.3908 1.1199
1.1199 1.1537 1.1537 1.0231 1.0231 0.9884 0.9884 0.9268 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.90354216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47477586
PAW double counting = 6636.82049911 -6538.91032545
entropy T*S EENTRO = 0.01922128
eigenvalues EBANDS = -668.72080171
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42487570 eV
energy without entropy = -134.44409698 energy(sigma->0) = -134.43128279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5367915E-05 (-0.6869609E-07)
number of electron 63.9999918 magnetization
augmentation part 0.4978448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1974.14930594
-Hartree energ DENC = -3713.90599267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47483472
PAW double counting = 6636.87008008 -6538.95994868
entropy T*S EENTRO = 0.01922217
eigenvalues EBANDS = -668.71837407
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42488107 eV
energy without entropy = -134.44410324 energy(sigma->0) = -134.43128846
--------------------------------------------------------------------------------------------------------
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 -72.5332 2 -71.7881 3 -71.7733 4 -93.4476 5 -93.0494
6 -93.1502 7 -92.5124 8 -92.5571 9 -92.5089 10 -80.4173
11 -40.2244 12 -40.1827 13 -40.2794 14 -40.1386 15 -40.1641
16 -40.3004 17 -40.3809 18 -40.2656 19 -44.7219 20 -39.5367
21 -39.4763 22 -39.8317 23 -39.7371 24 -39.7192 25 -39.6600
26 -39.6755 27 -39.6858 28 -42.6189 29 -42.0491
E-fermi : -4.9171 XC(G=0): -1.8528 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7766 2.00000
2 -20.3028 2.00000
3 -20.0769 2.00000
4 -19.3874 2.00000
5 -13.9154 2.00000
6 -13.1565 2.00000
7 -12.6006 2.00000
8 -12.5869 2.00000
9 -12.3811 2.00000
10 -11.2618 2.00000
11 -11.1087 2.00000
12 -10.7416 2.00000
13 -9.5175 2.00000
14 -9.2491 2.00000
15 -9.1939 2.00000
16 -8.7812 2.00000
17 -8.7454 2.00000
18 -8.3526 2.00000
19 -8.2448 2.00000
20 -8.0835 2.00000
21 -7.8714 2.00000
22 -7.7165 2.00000
23 -7.5323 2.00000
24 -7.4620 2.00000
25 -7.2438 2.00000
26 -7.0981 2.00000
27 -7.0429 2.00000
28 -6.8994 2.00000
29 -6.7134 2.00000
30 -5.9667 2.00000
31 -5.2749 2.02972
32 -5.0735 1.97067
33 -0.6250 -0.00000
34 -0.3931 -0.00000
35 -0.1124 -0.00000
36 0.1062 -0.00000
37 0.2959 -0.00000
38 0.3779 -0.00000
39 0.5295 0.00000
40 0.6089 0.00000
41 0.6983 0.00000
42 0.7577 0.00000
43 0.9159 0.00000
44 0.9730 0.00000
45 1.0393 0.00000
46 1.1040 0.00000
47 1.2154 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7764 2.00000
2 -20.3027 2.00000
3 -20.0769 2.00000
4 -19.3874 2.00000
5 -13.9153 2.00000
6 -13.1565 2.00000
7 -12.6006 2.00000
8 -12.5869 2.00000
9 -12.3809 2.00000
10 -11.2617 2.00000
11 -11.1085 2.00000
12 -10.7415 2.00000
13 -9.5173 2.00000
14 -9.2489 2.00000
15 -9.1938 2.00000
16 -8.7811 2.00000
17 -8.7453 2.00000
18 -8.3525 2.00000
19 -8.2447 2.00000
20 -8.0835 2.00000
21 -7.8714 2.00000
22 -7.7165 2.00000
23 -7.5322 2.00000
24 -7.4618 2.00000
25 -7.2438 2.00000
26 -7.0980 2.00000
27 -7.0428 2.00000
28 -6.8992 2.00000
29 -6.7133 2.00000
30 -5.9665 2.00000
31 -5.2745 2.02986
32 -5.0734 1.97046
33 -0.6335 -0.00000
34 -0.3238 -0.00000
35 -0.0722 -0.00000
36 0.1089 -0.00000
37 0.2226 -0.00000
38 0.4295 0.00000
39 0.5162 0.00000
40 0.6598 0.00000
41 0.7775 0.00000
42 0.7857 0.00000
43 0.8420 0.00000
44 0.9342 0.00000
45 0.9576 0.00000
46 1.0441 0.00000
47 1.1913 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7765 2.00000
2 -20.3027 2.00000
3 -20.0769 2.00000
4 -19.3874 2.00000
5 -13.9153 2.00000
6 -13.1564 2.00000
7 -12.6007 2.00000
8 -12.5869 2.00000
9 -12.3809 2.00000
10 -11.2618 2.00000
11 -11.1085 2.00000
12 -10.7415 2.00000
13 -9.5174 2.00000
14 -9.2490 2.00000
15 -9.1938 2.00000
16 -8.7810 2.00000
17 -8.7452 2.00000
18 -8.3525 2.00000
19 -8.2448 2.00000
20 -8.0834 2.00000
21 -7.8714 2.00000
22 -7.7165 2.00000
23 -7.5323 2.00000
24 -7.4619 2.00000
25 -7.2438 2.00000
26 -7.0981 2.00000
27 -7.0429 2.00000
28 -6.8994 2.00000
29 -6.7132 2.00000
30 -5.9662 2.00000
31 -5.2744 2.02990
32 -5.0732 1.96985
33 -0.6339 -0.00000
34 -0.3972 -0.00000
35 -0.0101 -0.00000
36 0.1270 -0.00000
37 0.2811 -0.00000
38 0.4125 0.00000
39 0.4919 0.00000
40 0.5959 0.00000
41 0.6646 0.00000
42 0.7636 0.00000
43 0.8333 0.00000
44 1.0324 0.00000
45 1.0536 0.00000
46 1.0817 0.00000
47 1.1916 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7764 2.00000
2 -20.3027 2.00000
3 -20.0769 2.00000
4 -19.3874 2.00000
5 -13.9152 2.00000
6 -13.1564 2.00000
7 -12.6005 2.00000
8 -12.5869 2.00000
9 -12.3809 2.00000
10 -11.2616 2.00000
11 -11.1084 2.00000
12 -10.7413 2.00000
13 -9.5173 2.00000
14 -9.2489 2.00000
15 -9.1937 2.00000
16 -8.7810 2.00000
17 -8.7451 2.00000
18 -8.3524 2.00000
19 -8.2447 2.00000
20 -8.0834 2.00000
21 -7.8713 2.00000
22 -7.7165 2.00000
23 -7.5322 2.00000
24 -7.4618 2.00000
25 -7.2437 2.00000
26 -7.0981 2.00000
27 -7.0428 2.00000
28 -6.8994 2.00000
29 -6.7132 2.00000
30 -5.9663 2.00000
31 -5.2742 2.02997
32 -5.0731 1.96958
33 -0.6409 -0.00000
34 -0.3418 -0.00000
35 0.0348 -0.00000
36 0.1370 -0.00000
37 0.2803 -0.00000
38 0.4128 0.00000
39 0.5197 0.00000
40 0.5760 0.00000
41 0.7148 0.00000
42 0.8079 0.00000
43 0.8698 0.00000
44 0.9476 0.00000
45 0.9530 0.00000
46 1.0428 0.00000
47 1.0886 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
13.812 16.583 0.000 -0.000 0.000 0.000 -0.000 0.000
16.583 19.912 0.000 -0.000 0.000 0.000 -0.000 0.000
0.000 0.000 -7.162 -0.003 0.000 -9.895 -0.005 -0.000
-0.000 -0.000 -0.003 -7.113 -0.009 -0.005 -9.817 -0.014
0.000 0.000 0.000 -0.009 -7.160 -0.000 -0.014 -9.892
0.000 0.000 -9.895 -0.005 -0.000 -13.014 -0.007 -0.000
-0.000 -0.000 -0.005 -9.817 -0.014 -0.007 -12.893 -0.021
0.000 0.000 -0.000 -0.014 -9.892 -0.000 -0.021 -13.009
total augmentation occupancy for first ion, spin component: 1
7.535 -3.450 0.000 0.006 -0.001 -0.002 -0.004 -0.000
-3.450 1.656 0.007 -0.002 0.001 0.001 0.002 0.000
0.000 0.007 2.368 0.015 0.015 -0.436 -0.011 -0.003
0.006 -0.002 0.015 2.062 0.057 -0.011 -0.245 -0.034
-0.001 0.001 0.015 0.057 2.350 -0.003 -0.034 -0.428
-0.002 0.001 -0.436 -0.011 -0.003 0.088 0.003 0.001
-0.004 0.002 -0.011 -0.245 -0.034 0.003 0.034 0.010
-0.000 0.000 -0.003 -0.034 -0.428 0.001 0.010 0.085
------------------------ 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 2113.66575 -51.06657 -88.45188 230.38901 -65.17378 45.49814
Hartree 2455.47212 658.71558 599.71851 133.75153 -54.20819 37.17235
E(xc) -230.37294 -231.11450 -231.02364 0.14653 0.02336 0.10052
Local -5211.01477 -1263.96213 -1161.32243 -357.21702 122.36283 -78.72572
n-local 108.54459 107.27424 104.57360 1.64143 0.57546 0.68460
augment -20.18790 -19.97788 -21.06024 -0.11917 0.07461 -0.24505
Kinetic 778.18846 791.35402 788.60493 -9.40514 -3.26683 -4.88944
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.2353953 -3.3079613 -3.4918534 -0.8128288 0.3874623 -0.4045996
in kB -0.1746042 -2.4536762 -2.5900779 -0.6029148 0.2873997 -0.3001112
external PRESSURE = -1.7394528 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
-----------------------------------------------------------------------------------------------
0.739E+02 0.318E+02 -.191E+02 -.737E+02 -.310E+02 0.193E+02 -.459E-01 -.516E+00 -.120E+00 -.804E-04 0.140E-03 0.513E-05
-.725E+02 -.137E+02 -.321E+02 0.713E+02 0.144E+02 0.311E+02 0.124E+01 -.751E+00 0.120E+01 0.140E-03 0.264E-04 0.727E-04
-.584E+01 0.609E+02 0.759E+02 0.108E+02 -.606E+02 -.683E+02 -.539E+01 -.622E-01 -.758E+01 -.363E-03 -.252E-03 -.311E-03
0.479E+02 -.866E+02 -.110E+03 -.488E+02 0.883E+02 0.113E+03 0.865E+00 -.159E+01 -.221E+01 0.603E-04 0.118E-03 -.238E-03
0.137E+03 -.145E+01 0.196E+02 -.139E+03 0.174E+01 -.200E+02 0.216E+01 -.285E+00 0.339E+00 -.166E-03 0.693E-04 -.195E-04
-.235E+01 0.145E+03 -.144E+02 0.274E+01 -.147E+03 0.147E+02 -.383E+00 0.211E+01 -.248E+00 -.383E-04 -.105E-03 0.193E-05
-.925E+02 -.558E+00 0.124E+03 0.912E+02 -.395E+00 -.126E+03 0.128E+01 0.729E+00 0.193E+01 0.298E-03 0.930E-04 0.337E-04
-.122E+03 -.617E+02 -.337E+02 0.123E+03 0.623E+02 0.338E+02 -.165E+01 -.567E+00 -.793E-01 0.676E-04 -.236E-04 0.373E-04
0.158E+02 0.465E+02 -.131E+03 -.164E+02 -.471E+02 0.134E+03 0.755E+00 0.670E+00 -.264E+01 0.167E-03 0.858E-04 0.773E-04
-.201E+02 -.156E+03 0.831E+02 0.487E+02 0.161E+03 -.679E+02 -.284E+02 -.441E+01 -.156E+02 -.136E-03 0.233E-03 -.190E-03
0.266E+02 -.467E+02 -.155E+02 -.287E+02 0.493E+02 0.160E+02 0.177E+01 -.262E+01 -.300E+00 -.113E-04 0.598E-05 -.138E-04
-.108E+02 -.744E+01 -.480E+02 0.126E+02 0.700E+01 0.502E+02 -.200E+01 0.504E+00 -.237E+01 -.218E-04 0.140E-04 -.127E-04
0.265E+02 -.352E+02 0.361E+01 -.273E+02 0.382E+02 -.368E+01 0.767E+00 -.300E+01 0.581E-01 -.365E-04 -.108E-04 0.139E-05
0.303E+02 0.171E+02 -.262E+02 -.320E+02 -.186E+02 0.285E+02 0.159E+01 0.142E+01 -.226E+01 -.285E-04 0.213E-04 -.857E-05
0.239E+02 0.156E+02 0.364E+02 -.247E+02 -.170E+02 -.392E+02 0.757E+00 0.130E+01 0.270E+01 -.269E-04 0.147E-04 0.276E-04
-.115E+02 0.317E+02 0.290E+02 0.134E+02 -.322E+02 -.314E+02 -.188E+01 0.527E+00 0.233E+01 -.127E-04 -.287E-04 -.168E-04
0.258E+02 0.414E+02 0.561E+00 -.281E+02 -.435E+02 -.748E+00 0.234E+01 0.202E+01 0.192E+00 0.631E-05 -.151E-04 0.550E-05
-.106E+02 0.262E+02 -.371E+02 0.122E+02 -.267E+02 0.398E+02 -.156E+01 0.439E+00 -.265E+01 -.179E-04 -.403E-04 0.201E-04
0.264E+02 -.292E+02 0.104E+03 -.286E+02 0.302E+02 -.111E+03 0.197E+01 -.994E+00 0.788E+01 0.566E-04 -.115E-04 0.220E-03
-.172E+02 -.354E+02 0.363E+02 0.179E+02 0.380E+02 -.379E+02 -.641E+00 -.255E+01 0.154E+01 0.367E-04 0.286E-04 -.645E-04
-.270E+02 0.352E+02 0.319E+02 0.284E+02 -.376E+02 -.333E+02 -.122E+01 0.244E+01 0.137E+01 0.423E-04 -.761E-05 -.564E-04
-.300E+02 -.155E+02 0.274E+02 0.314E+02 0.161E+02 -.301E+02 -.137E+01 -.568E+00 0.266E+01 0.678E-04 0.843E-05 -.232E-04
-.316E+02 0.160E+02 -.238E+02 0.334E+02 -.179E+02 0.255E+02 -.178E+01 0.187E+01 -.164E+01 0.646E-04 0.768E-05 0.336E-04
-.108E+02 -.395E+02 -.221E+02 0.105E+02 0.422E+02 0.236E+02 0.282E+00 -.264E+01 -.152E+01 0.409E-04 0.234E-04 0.560E-04
0.196E+02 -.171E+02 -.317E+02 -.222E+02 0.188E+02 0.322E+02 0.256E+01 -.162E+01 -.465E+00 -.625E-05 0.219E-04 0.526E-04
-.171E+02 0.314E+01 -.455E+02 0.188E+02 -.290E+01 0.480E+02 -.167E+01 -.241E+00 -.250E+01 0.292E-04 0.144E-04 0.874E-04
0.244E+01 0.453E+02 -.162E+02 -.320E+01 -.483E+02 0.158E+02 0.770E+00 0.295E+01 0.362E+00 -.954E-05 -.332E-04 0.431E-04
0.239E+02 0.731E+02 0.450E+02 -.266E+02 -.789E+02 -.478E+02 0.296E+01 0.588E+01 0.282E+01 -.795E-04 -.106E-03 -.882E-04
0.230E+02 -.384E+02 0.806E+01 -.274E+02 0.430E+02 -.729E+01 0.467E+01 -.492E+01 -.809E+00 -.176E-03 0.120E-03 -.170E-04
-----------------------------------------------------------------------------------------------
0.212E+02 0.446E+01 0.176E+02 0.746E-13 0.568E-13 -.533E-13 -.212E+02 -.447E+01 -.177E+02 -.132E-03 0.413E-03 -.285E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56757 5.35585 6.22760 0.192735 0.311112 0.041640
10.95960 6.05057 6.62165 0.047446 -0.045984 0.137287
8.74505 5.45675 5.02784 -0.468747 0.214668 0.024756
5.54649 6.76926 6.50046 -0.007302 0.071474 0.019764
2.84831 5.49592 5.93104 -0.132416 0.004658 -0.003806
5.25887 3.74493 6.28511 0.009610 -0.042337 0.059078
10.40985 5.81662 4.98119 0.017770 -0.223052 -0.110053
12.50266 6.78734 6.95195 -0.015918 -0.013422 -0.032193
9.98461 5.43993 7.94425 0.104266 0.014254 -0.092462
6.56129 7.16387 5.24486 0.160831 0.087779 -0.419502
4.68958 7.96927 6.66259 -0.247975 -0.071535 0.260625
6.49887 6.52277 7.63373 -0.201459 0.065424 -0.207858
2.49403 6.94635 5.89943 0.003119 -0.040109 -0.013224
2.08755 4.81174 7.01480 -0.066952 -0.013197 0.010251
2.49125 4.86539 4.62783 -0.036899 -0.020792 -0.045777
6.18747 3.50049 5.14053 -0.008677 0.000005 -0.010344
4.11882 2.78800 6.18934 -0.007162 -0.045115 0.006392
6.00492 3.53637 7.56106 -0.001471 -0.001961 -0.025092
6.29703 7.27606 4.31360 -0.185986 0.008458 0.366449
10.73331 7.07117 4.23224 0.040914 -0.025921 -0.020228
11.02645 4.62907 4.31631 0.204415 0.044509 0.001418
13.16637 7.05745 5.64026 0.025679 0.017758 -0.006429
13.37338 5.87860 7.75219 0.058420 -0.020161 0.035627
12.36556 8.07325 7.69676 0.010959 0.051216 0.033961
8.73927 6.22554 8.17075 -0.021598 0.030786 -0.006080
10.82746 5.57183 9.17477 0.024067 0.001083 0.012731
9.61560 4.00520 7.77194 0.004845 -0.034420 -0.003261
8.32820 4.62319 4.61864 0.227726 0.040993 0.016522
8.03707 6.20282 5.14435 0.269758 -0.366172 -0.030192
-----------------------------------------------------------------------------------
total drift: 0.012591 -0.014523 -0.011233
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4248810694 eV
energy without entropy= -134.4441032373 energy(sigma->0) = -134.43128846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.197 0.006 3.172
2 0.970 2.200 0.006 3.175
3 0.961 2.249 0.012 3.222
4 0.681 0.966 0.262 1.909
5 0.694 0.992 0.168 1.854
6 0.693 0.992 0.165 1.850
7 0.680 0.990 0.246 1.915
8 0.691 0.995 0.171 1.857
9 0.690 0.986 0.169 1.846
10 1.240 2.962 0.009 4.211
11 0.152 0.001 0.000 0.153
12 0.149 0.001 0.000 0.150
13 0.150 0.001 0.000 0.150
14 0.150 0.001 0.000 0.151
15 0.151 0.001 0.000 0.151
16 0.151 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 0.152 0.006 0.000 0.158
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 0.151 0.001 0.000 0.151
24 0.151 0.001 0.000 0.151
25 0.151 0.001 0.000 0.152
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.160 0.004 0.000 0.164
29 0.152 0.004 0.000 0.157
--------------------------------------------------
tot 11.14 15.55 1.22 27.91
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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): 149.646
User time (sec): 148.366
System time (sec): 1.280
Elapsed time (sec): 149.804
Maximum memory used (kb): 1201436.
Average memory used (kb): N/A
Minor page faults: 172323
Major page faults: 0
Voluntary context switches: 4411