./neb0_image09_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 22:27:57
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 0.447 0.519- 4 1.74 5 1.76 6 1.76
2 0.731 0.504 0.552- 8 1.74 9 1.75 7 1.75
3 0.582 0.456 0.419- 28 1.02 29 1.02 7 1.71
4 0.370 0.564 0.541- 11 1.49 12 1.50 10 1.67 1 1.74
5 0.190 0.458 0.494- 14 1.49 15 1.49 13 1.49 1 1.76
6 0.350 0.312 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.694 0.485 0.415- 21 1.50 20 1.50 3 1.71 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 0.439 0.595 0.436- 19 0.97 4 1.67
11 0.312 0.664 0.556- 4 1.49
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 0.406 0.386- 5 1.49
16 0.412 0.292 0.428- 6 1.49
17 0.274 0.232 0.516- 6 1.49
18 0.400 0.295 0.630- 6 1.49
19 0.419 0.606 0.360- 10 0.97
20 0.716 0.589 0.353- 7 1.50
21 0.735 0.386 0.360- 7 1.50
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 0.535 0.517 0.429- 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)
0.304574370 0.446957850 0.519154890
0.730831960 0.503972880 0.551975770
0.581912250 0.455647420 0.419031990
0.370286130 0.564469720 0.540813480
0.189604930 0.458042820 0.494267570
0.350439730 0.312163100 0.523811850
0.693691650 0.484503810 0.415014860
0.833686740 0.565523380 0.579310060
0.665806300 0.453233810 0.661996610
0.439424280 0.595394140 0.436338220
0.312006190 0.664138750 0.555837410
0.432833430 0.543748950 0.635891240
0.166119510 0.578902290 0.491617750
0.138905210 0.401045750 0.584619540
0.165874350 0.405518650 0.385566390
0.412379750 0.291824880 0.428386790
0.274429940 0.232314750 0.515791530
0.400201560 0.294792360 0.630084280
0.419463790 0.606244580 0.360436870
0.715752000 0.589153310 0.352576570
0.735410130 0.385653790 0.359693090
0.877921890 0.588049820 0.469968720
0.891765340 0.489731760 0.646076000
0.824495640 0.672783920 0.641442380
0.582674040 0.518786530 0.680831850
0.722024360 0.464238450 0.764574390
0.641192130 0.333595320 0.647594620
0.555486310 0.385379460 0.384920310
0.535240030 0.517156060 0.428795520
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)
0.30457437 0.44695785 0.51915489
0.73083196 0.50397288 0.55197577
0.58191225 0.45564742 0.41903199
0.37028613 0.56446972 0.54081348
0.18960493 0.45804282 0.49426757
0.35043973 0.31216310 0.52381185
0.69369165 0.48450381 0.41501486
0.83368674 0.56552338 0.57931006
0.66580630 0.45323381 0.66199661
0.43942428 0.59539414 0.43633822
0.31200619 0.66413875 0.55583741
0.43283343 0.54374895 0.63589124
0.16611951 0.57890229 0.49161775
0.13890521 0.40104575 0.58461954
0.16587435 0.40551865 0.38556639
0.41237975 0.29182488 0.42838679
0.27442994 0.23231475 0.51579153
0.40020156 0.29479236 0.63008428
0.41946379 0.60624458 0.36043687
0.71575200 0.58915331 0.35257657
0.73541013 0.38565379 0.35969309
0.87792189 0.58804982 0.46996872
0.89176534 0.48973176 0.64607600
0.82449564 0.67278392 0.64144238
0.58267404 0.51878653 0.68083185
0.72202436 0.46423845 0.76457439
0.64119213 0.33359532 0.64759462
0.55548631 0.38537946 0.38492031
0.53524003 0.51715606 0.42879552
position of ions in cartesian coordinates (Angst):
4.56861555 5.36349420 6.22985868
10.96247940 6.04767456 6.62370924
8.72868375 5.46776904 5.02838388
5.55429195 6.77363664 6.48976176
2.84407395 5.49651384 5.93121084
5.25659595 3.74595720 6.28574220
10.40537475 5.81404572 4.98017832
12.50530110 6.78628056 6.95172072
9.98709450 5.43880572 7.94395932
6.59136420 7.14472968 5.23605864
4.68009285 7.96966500 6.67004892
6.49250145 6.52498740 7.63069488
2.49179265 6.94682748 5.89941300
2.08357815 4.81254900 7.01543448
2.48811525 4.86622380 4.62679668
6.18569625 3.50189856 5.14064148
4.11644910 2.78777700 6.18949836
6.00302340 3.53750832 7.56101136
6.29195685 7.27493496 4.32524244
10.73628000 7.06983972 4.23091884
11.03115195 4.62784548 4.31631708
13.16882835 7.05659784 5.63962464
13.37648010 5.87678112 7.75291200
12.36743460 8.07340704 7.69730856
8.74011060 6.22543836 8.16998220
10.83036540 5.57086140 9.17489268
9.61788195 4.00314384 7.77113544
8.33229465 4.62455352 4.61904372
8.02860045 6.20587272 5.14554624
--------------------------------------------------------------------------------------------------------
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 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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 2429
Maximum index for augmentation-charges 4329 (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) : 0.4074796E+03 (-0.1590115E+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 = 1976.87920646
-Hartree energ DENC = -3488.88851786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90090498
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02728139
eigenvalues EBANDS = -341.05011006
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.47958368 eV
energy without entropy = 407.50686507 energy(sigma->0) = 407.48867748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4190258E+03 (-0.3998346E+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 = 1976.87920646
-Hartree energ DENC = -3488.88851786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90090498
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00722443
eigenvalues EBANDS = -760.11039184
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.54619228 eV
energy without entropy = -11.55341671 energy(sigma->0) = -11.54860043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1295491E+03 (-0.1289417E+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 = 1976.87920646
-Hartree energ DENC = -3488.88851786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90090498
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00852686
eigenvalues EBANDS = -889.66082281
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.09532082 eV
energy without entropy = -141.10384768 energy(sigma->0) = -141.09816311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7779330E+01 (-0.7767810E+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 = 1976.87920646
-Hartree energ DENC = -3488.88851786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90090498
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01775564
eigenvalues EBANDS = -897.44938170
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.87465094 eV
energy without entropy = -148.89240658 energy(sigma->0) = -148.88056949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1909944E+00 (-0.1908931E+00)
number of electron 63.9999915 magnetization
augmentation part 1.0317313 magnetization
Broyden mixing:
rms(total) = 0.24762E+01 rms(broyden)= 0.24750E+01
rms(prec ) = 0.27897E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3488.88851786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90090498
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01793106
eigenvalues EBANDS = -897.64055156
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.06564537 eV
energy without entropy = -149.08357643 energy(sigma->0) = -149.07162239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1235353E+02 (-0.3656135E+01)
number of electron 63.9999930 magnetization
augmentation part 0.5953996 magnetization
Broyden mixing:
rms(total) = 0.13073E+01 rms(broyden)= 0.13071E+01
rms(prec ) = 0.14003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3601.75409957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.66093445
PAW double counting = 3165.40101481 -3066.70357124
entropy T*S EENTRO = 0.01815546
eigenvalues EBANDS = -778.85975027
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.71211847 eV
energy without entropy = -136.73027393 energy(sigma->0) = -136.71817029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1468924E+01 (-0.4859386E+00)
number of electron 63.9999933 magnetization
augmentation part 0.4674466 magnetization
Broyden mixing:
rms(total) = 0.59857E+00 rms(broyden)= 0.59835E+00
rms(prec ) = 0.66131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.3286 1.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3647.00055824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.45543946
PAW double counting = 5328.63355488 -5230.44249422
entropy T*S EENTRO = 0.01650200
eigenvalues EBANDS = -735.43083668
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.24319490 eV
energy without entropy = -135.25969690 energy(sigma->0) = -135.24869557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6295291E+00 (-0.9136308E-01)
number of electron 63.9999932 magnetization
augmentation part 0.4966388 magnetization
Broyden mixing:
rms(total) = 0.20649E+00 rms(broyden)= 0.20647E+00
rms(prec ) = 0.24883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
2.2156 1.1255 1.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3667.36916818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.25585483
PAW double counting = 6205.52365699 -6107.52814474
entropy T*S EENTRO = 0.01768090
eigenvalues EBANDS = -716.03874352
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61366582 eV
energy without entropy = -134.63134672 energy(sigma->0) = -134.61955945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1644443E+00 (-0.2749047E-01)
number of electron 63.9999933 magnetization
augmentation part 0.5038882 magnetization
Broyden mixing:
rms(total) = 0.57179E-01 rms(broyden)= 0.57130E-01
rms(prec ) = 0.94944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4176
2.2218 1.0511 1.1987 1.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3689.33020513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75081714
PAW double counting = 6648.90062903 -6551.03963406
entropy T*S EENTRO = 0.01828130
eigenvalues EBANDS = -695.27430770
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.44922153 eV
energy without entropy = -134.46750283 energy(sigma->0) = -134.45531530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) : 0.2369806E-01 (-0.6357675E-02)
number of electron 63.9999933 magnetization
augmentation part 0.4964339 magnetization
Broyden mixing:
rms(total) = 0.40216E-01 rms(broyden)= 0.40196E-01
rms(prec ) = 0.67195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.2283 2.2283 0.9555 1.1820 1.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3698.26776202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09747147
PAW double counting = 6656.99572848 -6559.13048533
entropy T*S EENTRO = 0.01872282
eigenvalues EBANDS = -686.66439677
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42552347 eV
energy without entropy = -134.44424628 energy(sigma->0) = -134.43176440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9173938E-02 (-0.1162857E-02)
number of electron 63.9999933 magnetization
augmentation part 0.4973253 magnetization
Broyden mixing:
rms(total) = 0.16222E-01 rms(broyden)= 0.16218E-01
rms(prec ) = 0.39399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.4723 2.4723 1.0020 1.0020 1.1485 1.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3703.86627332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21220723
PAW double counting = 6604.99276852 -6507.08695560
entropy T*S EENTRO = 0.01836781
eigenvalues EBANDS = -681.21166206
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41634953 eV
energy without entropy = -134.43471733 energy(sigma->0) = -134.42247213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3521941E-02 (-0.6573874E-03)
number of electron 63.9999933 magnetization
augmentation part 0.4976187 magnetization
Broyden mixing:
rms(total) = 0.13648E-01 rms(broyden)= 0.13646E-01
rms(prec ) = 0.28292E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6069
2.9570 2.6028 0.9493 1.1938 1.1938 1.1758 1.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3708.97158739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.37826365
PAW double counting = 6609.82531998 -6511.91106179
entropy T*S EENTRO = 0.01848465
eigenvalues EBANDS = -676.27744458
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41282759 eV
energy without entropy = -134.43131224 energy(sigma->0) = -134.41898914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.4539248E-02 (-0.6535444E-03)
number of electron 63.9999933 magnetization
augmentation part 0.4967798 magnetization
Broyden mixing:
rms(total) = 0.10841E-01 rms(broyden)= 0.10835E-01
rms(prec ) = 0.17889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
3.8134 2.3725 2.2772 1.1538 1.1538 0.9585 0.9511 0.9511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3713.19593362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.43553078
PAW double counting = 6583.31855076 -6485.38853034
entropy T*S EENTRO = 0.01877269
eigenvalues EBANDS = -672.13095500
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.41736683 eV
energy without entropy = -134.43613952 energy(sigma->0) = -134.42362440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5540950E-02 (-0.2611505E-03)
number of electron 63.9999933 magnetization
augmentation part 0.4970367 magnetization
Broyden mixing:
rms(total) = 0.87379E-02 rms(broyden)= 0.87340E-02
rms(prec ) = 0.12487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6840
4.2310 2.3719 2.3719 1.1969 1.1969 0.9337 0.9337 0.9600 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3715.51722948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47916654
PAW double counting = 6587.10041520 -6489.17025854
entropy T*S EENTRO = 0.01872353
eigenvalues EBANDS = -669.85892292
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42290778 eV
energy without entropy = -134.44163131 energy(sigma->0) = -134.42914896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4497011E-02 (-0.1784775E-03)
number of electron 63.9999933 magnetization
augmentation part 0.4978878 magnetization
Broyden mixing:
rms(total) = 0.43681E-02 rms(broyden)= 0.43628E-02
rms(prec ) = 0.73373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7517
5.0576 2.3755 2.3755 1.2110 1.2110 1.1363 1.0169 1.0169 1.0582 1.0582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.02497956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.47083980
PAW double counting = 6586.04723554 -6488.11942949
entropy T*S EENTRO = 0.01864113
eigenvalues EBANDS = -669.34491011
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.42740479 eV
energy without entropy = -134.44604593 energy(sigma->0) = -134.43361851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4090508E-02 (-0.4961808E-04)
number of electron 63.9999933 magnetization
augmentation part 0.4976432 magnetization
Broyden mixing:
rms(total) = 0.42057E-02 rms(broyden)= 0.42040E-02
rms(prec ) = 0.60025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7921
5.6708 2.7749 2.3396 1.4635 1.2319 1.2319 1.0169 1.0169 1.1269 0.9305
0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.35105518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.46237297
PAW double counting = 6589.89512418 -6491.96812156
entropy T*S EENTRO = 0.01866830
eigenvalues EBANDS = -669.01368191
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43149530 eV
energy without entropy = -134.45016361 energy(sigma->0) = -134.43771807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2373695E-02 (-0.1306452E-04)
number of electron 63.9999933 magnetization
augmentation part 0.4977986 magnetization
Broyden mixing:
rms(total) = 0.34588E-02 rms(broyden)= 0.34587E-02
rms(prec ) = 0.47886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9049
6.6971 3.0382 2.1569 2.1569 1.0679 1.0679 1.2104 1.2104 1.2919 0.9413
1.0101 1.0101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.47964250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.45345383
PAW double counting = 6589.65894087 -6491.73162791
entropy T*S EENTRO = 0.01865334
eigenvalues EBANDS = -668.87884453
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43386900 eV
energy without entropy = -134.45252234 energy(sigma->0) = -134.44008678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2592969E-02 (-0.4312714E-04)
number of electron 63.9999933 magnetization
augmentation part 0.4977153 magnetization
Broyden mixing:
rms(total) = 0.14912E-02 rms(broyden)= 0.14891E-02
rms(prec ) = 0.22607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.0416 3.5984 2.3660 2.3660 1.1525 1.1525 1.1886 1.1886 1.0381 1.0381
1.0352 0.9406 0.8732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.59795820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44932426
PAW double counting = 6590.67212693 -6492.74440370
entropy T*S EENTRO = 0.01870480
eigenvalues EBANDS = -668.75945395
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43646197 eV
energy without entropy = -134.45516676 energy(sigma->0) = -134.44269690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8712721E-03 (-0.1136876E-04)
number of electron 63.9999933 magnetization
augmentation part 0.4975088 magnetization
Broyden mixing:
rms(total) = 0.14595E-02 rms(broyden)= 0.14584E-02
rms(prec ) = 0.18600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8957
7.5038 3.6689 2.3809 2.3809 1.1599 1.1599 1.1197 1.1197 0.9837 0.9837
1.1967 1.0267 1.0267 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.63633318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44835412
PAW double counting = 6591.73892776 -6493.81224324
entropy T*S EENTRO = 0.01870562
eigenvalues EBANDS = -668.71994221
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43733324 eV
energy without entropy = -134.45603885 energy(sigma->0) = -134.44356844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3262628E-03 (-0.2908839E-05)
number of electron 63.9999933 magnetization
augmentation part 0.4972950 magnetization
Broyden mixing:
rms(total) = 0.13398E-02 rms(broyden)= 0.13395E-02
rms(prec ) = 0.16701E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
7.7714 4.0801 2.4971 2.4971 1.9417 1.1073 1.1073 1.2035 1.2035 0.9492
0.9492 1.1449 0.9026 0.9083 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.67634114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44986397
PAW double counting = 6591.57700156 -6493.65046387
entropy T*S EENTRO = 0.01870476
eigenvalues EBANDS = -668.68162267
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43765950 eV
energy without entropy = -134.45636426 energy(sigma->0) = -134.44389442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 386
total energy-change (2. order) :-0.4574320E-03 (-0.3747960E-05)
number of electron 63.9999933 magnetization
augmentation part 0.4973646 magnetization
Broyden mixing:
rms(total) = 0.61171E-03 rms(broyden)= 0.61131E-03
rms(prec ) = 0.78817E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
8.2986 4.9305 2.8244 2.4075 2.1608 1.4132 1.0947 1.0947 1.1583 1.1583
0.9738 0.9738 0.9863 0.9863 0.9240 0.7971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.67335973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44941045
PAW double counting = 6589.73475464 -6491.80760901
entropy T*S EENTRO = 0.01869595
eigenvalues EBANDS = -668.68520712
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43811693 eV
energy without entropy = -134.45681288 energy(sigma->0) = -134.44434892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1204926E-03 (-0.1809130E-05)
number of electron 63.9999933 magnetization
augmentation part 0.4975391 magnetization
Broyden mixing:
rms(total) = 0.47899E-03 rms(broyden)= 0.47855E-03
rms(prec ) = 0.56783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9851
8.3544 5.1994 2.8668 2.4925 1.8592 1.5907 1.0499 1.0499 0.9987 0.9987
1.1883 1.1883 1.0168 1.0168 0.9868 0.9868 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.65782301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44855500
PAW double counting = 6589.51165771 -6491.58438513
entropy T*S EENTRO = 0.01869048
eigenvalues EBANDS = -668.70013037
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43823743 eV
energy without entropy = -134.45692790 energy(sigma->0) = -134.44446758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5737480E-04 (-0.4270368E-06)
number of electron 63.9999933 magnetization
augmentation part 0.4975524 magnetization
Broyden mixing:
rms(total) = 0.26481E-03 rms(broyden)= 0.26471E-03
rms(prec ) = 0.32230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
8.7268 5.7517 3.1971 2.4440 2.1232 2.1232 1.4797 1.0654 1.0654 0.9990
0.9990 1.1406 1.1406 1.0549 1.0549 0.9483 0.8496 0.8496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.65933757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44860071
PAW double counting = 6590.04721982 -6492.12004749
entropy T*S EENTRO = 0.01869215
eigenvalues EBANDS = -668.69862031
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43829480 eV
energy without entropy = -134.45698695 energy(sigma->0) = -134.44452552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3704620E-04 (-0.3773377E-06)
number of electron 63.9999933 magnetization
augmentation part 0.4975005 magnetization
Broyden mixing:
rms(total) = 0.20459E-03 rms(broyden)= 0.20443E-03
rms(prec ) = 0.23579E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0599
8.9393 6.0299 3.5087 2.5610 2.2845 1.9422 1.0529 1.0529 1.3129 1.3129
1.0069 1.0069 1.1627 1.1627 1.1117 0.9599 0.9599 0.9420 0.8275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.67051168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44910877
PAW double counting = 6590.52272397 -6492.59563806
entropy T*S EENTRO = 0.01869382
eigenvalues EBANDS = -668.68790655
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43833185 eV
energy without entropy = -134.45702566 energy(sigma->0) = -134.44456312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9704449E-05 (-0.1027042E-06)
number of electron 63.9999933 magnetization
augmentation part 0.4975005 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1976.87920646
-Hartree energ DENC = -3716.67109436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44900539
PAW double counting = 6590.41148361 -6492.48431720
entropy T*S EENTRO = 0.01869438
eigenvalues EBANDS = -668.68731126
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.43834155 eV
energy without entropy = -134.45703593 energy(sigma->0) = -134.44457301
--------------------------------------------------------------------------------------------------------
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 -72.5297 2 -71.7731 3 -71.7412 4 -93.4670 5 -93.0626
6 -93.1567 7 -92.5292 8 -92.5517 9 -92.4941 10 -80.4779
11 -40.2250 12 -40.1767 13 -40.2855 14 -40.1562 15 -40.1758
16 -40.2956 17 -40.3908 18 -40.2670 19 -44.8333 20 -39.5124
21 -39.4921 22 -39.8244 23 -39.7219 24 -39.7055 25 -39.6362
26 -39.6580 27 -39.6687 28 -42.5955 29 -42.1246
E-fermi : -4.8922 XC(G=0): -1.8533 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8754 2.00000
2 -20.2761 2.00000
3 -20.0551 2.00000
4 -19.3758 2.00000
5 -13.8900 2.00000
6 -13.1422 2.00000
7 -12.5853 2.00000
8 -12.5668 2.00000
9 -12.3904 2.00000
10 -11.3739 2.00000
11 -11.0795 2.00000
12 -10.7508 2.00000
13 -9.5059 2.00000
14 -9.2422 2.00000
15 -9.1779 2.00000
16 -8.7861 2.00000
17 -8.7340 2.00000
18 -8.3577 2.00000
19 -8.2397 2.00000
20 -8.0805 2.00000
21 -7.8529 2.00000
22 -7.7131 2.00000
23 -7.5447 2.00000
24 -7.4676 2.00000
25 -7.2340 2.00000
26 -7.0863 2.00000
27 -7.0370 2.00000
28 -6.8961 2.00000
29 -6.7556 2.00000
30 -5.9650 2.00000
31 -5.2568 2.02714
32 -5.0496 1.97327
33 -0.6397 -0.00000
34 -0.3880 -0.00000
35 -0.1086 -0.00000
36 0.1148 -0.00000
37 0.2900 -0.00000
38 0.3854 -0.00000
39 0.5244 0.00000
40 0.6128 0.00000
41 0.7018 0.00000
42 0.7643 0.00000
43 0.9147 0.00000
44 0.9713 0.00000
45 1.0358 0.00000
46 1.1081 0.00000
47 1.2140 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8752 2.00000
2 -20.2760 2.00000
3 -20.0551 2.00000
4 -19.3758 2.00000
5 -13.8899 2.00000
6 -13.1422 2.00000
7 -12.5852 2.00000
8 -12.5668 2.00000
9 -12.3902 2.00000
10 -11.3737 2.00000
11 -11.0793 2.00000
12 -10.7506 2.00000
13 -9.5057 2.00000
14 -9.2420 2.00000
15 -9.1778 2.00000
16 -8.7860 2.00000
17 -8.7339 2.00000
18 -8.3576 2.00000
19 -8.2396 2.00000
20 -8.0804 2.00000
21 -7.8529 2.00000
22 -7.7130 2.00000
23 -7.5446 2.00000
24 -7.4674 2.00000
25 -7.2339 2.00000
26 -7.0862 2.00000
27 -7.0370 2.00000
28 -6.8960 2.00000
29 -6.7555 2.00000
30 -5.9648 2.00000
31 -5.2564 2.02727
32 -5.0496 1.97305
33 -0.6479 -0.00000
34 -0.3170 -0.00000
35 -0.0681 -0.00000
36 0.1175 -0.00000
37 0.2204 -0.00000
38 0.4356 0.00000
39 0.5131 0.00000
40 0.6693 0.00000
41 0.7717 0.00000
42 0.7905 0.00000
43 0.8382 0.00000
44 0.9344 0.00000
45 0.9537 0.00000
46 1.0413 0.00000
47 1.2108 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8753 2.00000
2 -20.2760 2.00000
3 -20.0550 2.00000
4 -19.3758 2.00000
5 -13.8898 2.00000
6 -13.1422 2.00000
7 -12.5853 2.00000
8 -12.5667 2.00000
9 -12.3902 2.00000
10 -11.3738 2.00000
11 -11.0794 2.00000
12 -10.7507 2.00000
13 -9.5058 2.00000
14 -9.2421 2.00000
15 -9.1778 2.00000
16 -8.7860 2.00000
17 -8.7338 2.00000
18 -8.3576 2.00000
19 -8.2397 2.00000
20 -8.0804 2.00000
21 -7.8528 2.00000
22 -7.7130 2.00000
23 -7.5447 2.00000
24 -7.4675 2.00000
25 -7.2339 2.00000
26 -7.0863 2.00000
27 -7.0371 2.00000
28 -6.8962 2.00000
29 -6.7554 2.00000
30 -5.9645 2.00000
31 -5.2564 2.02730
32 -5.0493 1.97242
33 -0.6476 -0.00000
34 -0.3914 -0.00000
35 -0.0092 -0.00000
36 0.1350 -0.00000
37 0.2827 -0.00000
38 0.4159 -0.00000
39 0.4892 0.00000
40 0.5914 0.00000
41 0.6689 0.00000
42 0.7622 0.00000
43 0.8414 0.00000
44 1.0302 0.00000
45 1.0596 0.00000
46 1.0854 0.00000
47 1.1827 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8752 2.00000
2 -20.2760 2.00000
3 -20.0550 2.00000
4 -19.3757 2.00000
5 -13.8898 2.00000
6 -13.1422 2.00000
7 -12.5852 2.00000
8 -12.5667 2.00000
9 -12.3902 2.00000
10 -11.3736 2.00000
11 -11.0793 2.00000
12 -10.7504 2.00000
13 -9.5057 2.00000
14 -9.2420 2.00000
15 -9.1777 2.00000
16 -8.7859 2.00000
17 -8.7337 2.00000
18 -8.3576 2.00000
19 -8.2395 2.00000
20 -8.0804 2.00000
21 -7.8528 2.00000
22 -7.7130 2.00000
23 -7.5446 2.00000
24 -7.4674 2.00000
25 -7.2338 2.00000
26 -7.0863 2.00000
27 -7.0370 2.00000
28 -6.8961 2.00000
29 -6.7554 2.00000
30 -5.9645 2.00000
31 -5.2562 2.02738
32 -5.0492 1.97217
33 -0.6544 -0.00000
34 -0.3349 -0.00000
35 0.0371 -0.00000
36 0.1450 -0.00000
37 0.2782 -0.00000
38 0.4260 -0.00000
39 0.5123 0.00000
40 0.5785 0.00000
41 0.7142 0.00000
42 0.8136 0.00000
43 0.8653 0.00000
44 0.9484 0.00000
45 0.9581 0.00000
46 1.0317 0.00000
47 1.0889 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
13.811 16.583 -0.000 -0.000 -0.000 0.000 0.000 0.000
16.583 19.911 -0.000 -0.000 -0.000 0.000 0.000 0.000
-0.000 -0.000 -7.162 -0.003 -0.000 -9.894 -0.004 -0.001
-0.000 -0.000 -0.003 -7.112 -0.008 -0.004 -9.817 -0.013
-0.000 -0.000 -0.000 -0.008 -7.160 -0.001 -0.013 -9.892
0.000 0.000 -9.894 -0.004 -0.001 -13.013 -0.007 -0.001
0.000 0.000 -0.004 -9.817 -0.013 -0.007 -12.893 -0.020
0.000 0.000 -0.001 -0.013 -9.892 -0.001 -0.020 -13.009
total augmentation occupancy for first ion, spin component: 1
7.498 -3.426 0.002 -0.001 0.005 -0.002 -0.002 -0.002
-3.426 1.642 0.007 0.006 -0.003 0.001 0.001 0.001
0.002 0.007 2.362 0.016 0.018 -0.434 -0.010 -0.004
-0.001 0.006 0.016 2.059 0.057 -0.010 -0.243 -0.033
0.005 -0.003 0.018 0.057 2.344 -0.004 -0.034 -0.427
-0.002 0.001 -0.434 -0.010 -0.004 0.088 0.003 0.001
-0.002 0.001 -0.010 -0.243 -0.034 0.003 0.033 0.010
-0.002 0.001 -0.004 -0.033 -0.427 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 2124.69512 -55.27311 -92.54481 222.54109 -65.75650 44.83156
Hartree 2462.52845 654.69163 599.45623 130.16972 -54.77614 36.42732
E(xc) -230.30207 -231.05313 -230.99853 0.12055 0.02267 0.10877
Local -5228.61583 -1255.31353 -1157.30692 -346.66767 123.23114 -76.71122
n-local 108.33602 106.87866 104.41030 1.77103 0.57246 0.51402
augment -20.23805 -19.96611 -21.03198 -0.09663 0.09644 -0.27456
Kinetic 777.27800 791.19104 789.17026 -8.91069 -3.12669 -5.06996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.8490783 -3.3752562 -3.3761625 -1.0725950 0.2633778 -0.1740650
in kB -0.6298028 -2.5035921 -2.5042644 -0.7955960 0.1953601 -0.1291125
external PRESSURE = -1.8792198 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
-----------------------------------------------------------------------------------------------
0.747E+02 0.311E+02 -.198E+02 -.746E+02 -.303E+02 0.202E+02 -.144E-01 -.643E+00 -.446E+00 -.265E-03 0.154E-03 -.161E-03
-.728E+02 -.131E+02 -.314E+02 0.717E+02 0.138E+02 0.302E+02 0.115E+01 -.732E+00 0.120E+01 0.352E-03 0.550E-04 0.102E-03
-.888E+01 0.613E+02 0.758E+02 0.139E+02 -.608E+02 -.683E+02 -.469E+01 -.598E+00 -.753E+01 -.523E-03 -.406E-03 -.727E-03
0.486E+02 -.895E+02 -.107E+03 -.494E+02 0.908E+02 0.110E+03 0.809E+00 -.116E+01 -.259E+01 -.949E-04 0.183E-03 -.260E-03
0.136E+03 -.109E+01 0.195E+02 -.138E+03 0.148E+01 -.199E+02 0.232E+01 -.369E+00 0.361E+00 -.193E-03 0.685E-04 -.244E-04
-.143E+01 0.145E+03 -.144E+02 0.193E+01 -.147E+03 0.148E+02 -.501E+00 0.222E+01 -.268E+00 -.127E-03 -.131E-03 -.355E-04
-.917E+02 0.703E+00 0.124E+03 0.906E+02 -.145E+01 -.126E+03 0.100E+01 0.598E+00 0.202E+01 0.412E-03 0.882E-04 -.245E-03
-.122E+03 -.618E+02 -.336E+02 0.123E+03 0.623E+02 0.336E+02 -.163E+01 -.548E+00 -.567E-01 0.293E-03 0.680E-04 0.663E-04
0.160E+02 0.467E+02 -.132E+03 -.165E+02 -.473E+02 0.134E+03 0.648E+00 0.635E+00 -.255E+01 0.153E-03 0.280E-04 0.333E-03
-.194E+02 -.155E+03 0.821E+02 0.494E+02 0.158E+03 -.668E+02 -.301E+02 -.294E+01 -.153E+02 -.293E-03 0.409E-03 -.560E-03
0.265E+02 -.464E+02 -.155E+02 -.284E+02 0.488E+02 0.160E+02 0.179E+01 -.255E+01 -.359E+00 -.340E-04 0.480E-04 -.157E-04
-.105E+02 -.754E+01 -.483E+02 0.124E+02 0.710E+01 0.505E+02 -.198E+01 0.517E+00 -.241E+01 -.210E-04 0.408E-04 0.333E-04
0.264E+02 -.353E+02 0.361E+01 -.272E+02 0.382E+02 -.369E+01 0.761E+00 -.300E+01 0.578E-01 -.708E-04 0.230E-04 -.422E-05
0.302E+02 0.171E+02 -.262E+02 -.319E+02 -.185E+02 0.284E+02 0.159E+01 0.142E+01 -.226E+01 -.548E-04 0.162E-04 0.310E-05
0.239E+02 0.156E+02 0.364E+02 -.246E+02 -.169E+02 -.391E+02 0.755E+00 0.130E+01 0.269E+01 -.455E-04 0.588E-05 0.170E-04
-.114E+02 0.318E+02 0.290E+02 0.133E+02 -.323E+02 -.313E+02 -.188E+01 0.523E+00 0.233E+01 -.901E-05 -.496E-04 -.618E-04
0.258E+02 0.413E+02 0.562E+00 -.281E+02 -.434E+02 -.747E+00 0.233E+01 0.202E+01 0.193E+00 -.200E-04 -.407E-04 -.929E-07
-.106E+02 0.262E+02 -.371E+02 0.121E+02 -.267E+02 0.398E+02 -.156E+01 0.437E+00 -.265E+01 -.145E-04 -.757E-04 0.659E-04
0.299E+02 -.311E+02 0.104E+03 -.324E+02 0.323E+02 -.112E+03 0.236E+01 -.117E+01 0.797E+01 0.284E-04 0.624E-05 0.142E-03
-.174E+02 -.353E+02 0.363E+02 0.180E+02 0.378E+02 -.378E+02 -.652E+00 -.253E+01 0.153E+01 0.521E-04 0.467E-04 -.117E-03
-.270E+02 0.351E+02 0.318E+02 0.284E+02 -.374E+02 -.331E+02 -.125E+01 0.242E+01 0.136E+01 0.599E-04 -.267E-04 -.108E-03
-.299E+02 -.155E+02 0.274E+02 0.313E+02 0.161E+02 -.301E+02 -.137E+01 -.568E+00 0.266E+01 0.115E-03 0.277E-04 -.461E-04
-.316E+02 0.160E+02 -.238E+02 0.334E+02 -.178E+02 0.255E+02 -.178E+01 0.187E+01 -.164E+01 0.115E-03 0.157E-05 0.554E-04
-.108E+02 -.395E+02 -.221E+02 0.105E+02 0.422E+02 0.236E+02 0.283E+00 -.263E+01 -.152E+01 0.721E-04 0.627E-04 0.839E-04
0.196E+02 -.171E+02 -.318E+02 -.221E+02 0.187E+02 0.322E+02 0.256E+01 -.161E+01 -.461E+00 -.361E-04 0.440E-04 0.115E-03
-.171E+02 0.315E+01 -.455E+02 0.188E+02 -.291E+01 0.480E+02 -.167E+01 -.241E+00 -.250E+01 0.418E-04 0.115E-04 0.151E-03
0.242E+01 0.453E+02 -.162E+02 -.318E+01 -.483E+02 0.158E+02 0.767E+00 0.294E+01 0.361E+00 -.200E-04 -.918E-04 0.889E-04
0.225E+02 0.739E+02 0.450E+02 -.252E+02 -.798E+02 -.478E+02 0.280E+01 0.595E+01 0.283E+01 -.110E-03 -.170E-03 -.161E-03
0.221E+02 -.382E+02 0.778E+01 -.270E+02 0.431E+02 -.696E+01 0.482E+01 -.510E+01 -.853E+00 -.229E-03 0.160E-03 -.680E-04
-----------------------------------------------------------------------------------------------
0.223E+02 0.354E+01 0.178E+02 0.284E-13 -.284E-13 -.240E-13 -.223E+02 -.355E+01 -.179E+02 -.467E-03 0.557E-03 -.134E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56862 5.36349 6.22986 0.107882 0.183890 -0.033824
10.96248 6.04767 6.62371 0.020267 -0.049498 0.009181
8.72868 5.46777 5.02838 0.293514 -0.182623 -0.033310
5.55429 6.77364 6.48976 -0.055193 0.120462 0.114757
2.84407 5.49651 5.93121 -0.016797 0.019961 0.009656
5.25660 3.74596 6.28574 0.003732 0.037751 0.044860
10.40537 5.81405 4.98018 -0.117882 -0.151552 -0.031390
12.50530 6.78628 6.95172 -0.020078 -0.020128 -0.014300
9.98709 5.43881 7.94396 0.069182 0.011050 -0.054644
6.59136 7.14473 5.23606 -0.112455 0.139320 0.065112
4.68009 7.96966 6.67005 -0.093939 -0.147521 0.138968
6.49250 6.52499 7.63069 -0.148719 0.075774 -0.189923
2.49179 6.94683 5.89941 -0.009842 -0.031520 -0.014767
2.08358 4.81255 7.01543 -0.056314 -0.015478 0.006557
2.48812 4.86622 4.62680 -0.029803 -0.019661 -0.032547
6.18570 3.50190 5.14064 -0.020802 -0.000217 -0.001486
4.11645 2.78778 6.18950 -0.003312 -0.022025 0.008494
6.00302 3.53751 7.56101 -0.002072 -0.005839 -0.018846
6.29196 7.27493 4.32524 -0.217105 0.071109 -0.033598
10.73628 7.06984 4.23092 0.026587 -0.064856 0.000855
11.03115 4.62785 4.31632 0.133494 0.060218 0.018433
13.16883 7.05660 5.63962 0.022814 0.016252 -0.001067
13.37648 5.87678 7.75291 0.051064 -0.004135 0.024436
12.36743 8.07341 7.69731 0.014373 0.030353 0.020962
8.74011 6.22544 8.16998 0.002734 0.013121 -0.007830
10.83037 5.57086 9.17489 0.014283 -0.002740 0.009821
9.61788 4.00314 7.77114 0.005343 -0.020221 0.000458
8.33229 4.62455 4.61904 0.139185 0.073219 0.027083
8.02860 6.20587 5.14555 -0.000141 -0.114467 -0.032104
-----------------------------------------------------------------------------------
total drift: 0.012454 -0.010773 -0.005223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.4383415513 eV
energy without entropy= -134.4570359286 energy(sigma->0) = -134.44457301
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.194 0.006 3.168
2 0.969 2.199 0.006 3.174
3 0.961 2.252 0.013 3.225
4 0.681 0.963 0.258 1.902
5 0.694 0.990 0.167 1.850
6 0.693 0.991 0.164 1.847
7 0.679 0.983 0.241 1.903
8 0.691 0.994 0.171 1.856
9 0.690 0.986 0.169 1.846
10 1.242 2.961 0.010 4.213
11 0.151 0.001 0.000 0.152
12 0.150 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 0.150 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 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.151 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 0.154 0.005 0.000 0.159
--------------------------------------------------
tot 11.14 15.54 1.21 27.89
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. 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): 149.876
User time (sec): 148.820
System time (sec): 1.056
Elapsed time (sec): 150.378
Maximum memory used (kb): 1208620.
Average memory used (kb): N/A
Minor page faults: 155586
Major page faults: 0
Voluntary context switches: 3527