./iterations/neb0_image01_iter5_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 21:43:40
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 0.256 0.484 0.523- 4 1.74 5 1.75 6 1.76
2 0.776 0.470 0.548- 8 1.74 7 1.75 9 1.75
3 0.623 0.428 0.415- 29 1.01 28 1.01 7 1.72
4 0.325 0.599 0.543- 12 1.49 11 1.49 10 1.66 1 1.74
5 0.141 0.495 0.499- 14 1.49 13 1.49 15 1.50 1 1.75
6 0.301 0.349 0.528- 18 1.49 16 1.49 17 1.49 1 1.76
7 0.736 0.453 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.879 0.531 0.575- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.711 0.419 0.658- 27 1.49 25 1.49 26 1.50 2 1.75
10 0.398 0.618 0.440- 19 0.97 4 1.66
11 0.267 0.698 0.557- 4 1.49
12 0.384 0.580 0.641- 4 1.49
13 0.117 0.615 0.496- 5 1.49
14 0.090 0.437 0.589- 5 1.49
15 0.117 0.442 0.390- 5 1.50
16 0.364 0.328 0.433- 6 1.49
17 0.226 0.269 0.520- 6 1.49
18 0.351 0.331 0.634- 6 1.49
19 0.375 0.640 0.368- 10 0.97
20 0.761 0.556 0.348- 7 1.49
21 0.777 0.353 0.357- 7 1.50
22 0.924 0.554 0.466- 8 1.50
23 0.937 0.456 0.642- 8 1.49
24 0.870 0.639 0.637- 8 1.50
25 0.628 0.485 0.677- 9 1.49
26 0.768 0.430 0.761- 9 1.50
27 0.687 0.300 0.643- 9 1.49
28 0.598 0.356 0.382- 3 1.01
29 0.576 0.487 0.424- 3 1.01
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)
0.256440880 0.483953540 0.523024990
0.775579890 0.470127300 0.547614270
0.623314580 0.427674470 0.414740120
0.325427450 0.599015040 0.542802810
0.141432310 0.494589030 0.498877890
0.301449050 0.349020180 0.527871140
0.736393330 0.452914610 0.411586660
0.878743530 0.531217190 0.575244650
0.711179470 0.419495300 0.658420240
0.398103530 0.618419120 0.440461050
0.266594840 0.698472770 0.556664810
0.384347000 0.579776810 0.640985510
0.117049510 0.615141680 0.496156650
0.090353070 0.437370390 0.588849210
0.116914640 0.441975580 0.390131060
0.363716820 0.328287610 0.432924920
0.225515730 0.268771780 0.520041260
0.351068810 0.331131360 0.634322900
0.375069040 0.640072720 0.368007410
0.761045740 0.555551910 0.348389030
0.777185600 0.353091280 0.356998840
0.923593650 0.553988350 0.465881450
0.936982250 0.455862100 0.641963100
0.870046440 0.638810960 0.637160000
0.627843430 0.485096410 0.676560110
0.767767390 0.430427050 0.760564290
0.686923460 0.299770450 0.643276340
0.598403810 0.356074600 0.382420110
0.575948710 0.486868770 0.424479740
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)
0.25644088 0.48395354 0.52302499
0.77557989 0.47012730 0.54761427
0.62331458 0.42767447 0.41474012
0.32542745 0.59901504 0.54280281
0.14143231 0.49458903 0.49887789
0.30144905 0.34902018 0.52787114
0.73639333 0.45291461 0.41158666
0.87874353 0.53121719 0.57524465
0.71117947 0.41949530 0.65842024
0.39810353 0.61841912 0.44046105
0.26659484 0.69847277 0.55666481
0.38434700 0.57977681 0.64098551
0.11704951 0.61514168 0.49615665
0.09035307 0.43737039 0.58884921
0.11691464 0.44197558 0.39013106
0.36371682 0.32828761 0.43292492
0.22551573 0.26877178 0.52004126
0.35106881 0.33113136 0.63432290
0.37506904 0.64007272 0.36800741
0.76104574 0.55555191 0.34838903
0.77718560 0.35309128 0.35699884
0.92359365 0.55398835 0.46588145
0.93698225 0.45586210 0.64196310
0.87004644 0.63881096 0.63716000
0.62784343 0.48509641 0.67656011
0.76776739 0.43042705 0.76056429
0.68692346 0.29977045 0.64327634
0.59840381 0.35607460 0.38242011
0.57594871 0.48686877 0.42447974
position of ions in cartesian coordinates (Angst):
3.84661320 5.80744248 6.27629988
11.63369835 5.64152760 6.57137124
9.34971870 5.13209364 4.97688144
4.88141175 7.18818048 6.51363372
2.12148465 5.93506836 5.98653468
4.52173575 4.18824216 6.33445368
11.04589995 5.43497532 4.93903992
13.18115295 6.37460628 6.90293580
10.66769205 5.03394360 7.90104288
5.97155295 7.42102944 5.28553260
3.99892260 8.38167324 6.67997772
5.76520500 6.95732172 7.69182612
1.75574265 7.38170016 5.95387980
1.35529605 5.24844468 7.06619052
1.75371960 5.30370696 4.68157272
5.45575230 3.93945132 5.19509904
3.38273595 3.22526136 6.24049512
5.26603215 3.97357632 7.61187480
5.62603560 7.68087264 4.41608892
11.41568610 6.66662292 4.18066836
11.65778400 4.23709536 4.28398608
13.85390475 6.64786020 5.59057740
14.05473375 5.47034520 7.70355720
13.05069660 7.66573152 7.64592000
9.41765145 5.82115692 8.11872132
11.51651085 5.16512460 9.12677148
10.30385190 3.59724540 7.71931608
8.97605715 4.27289520 4.58904132
8.63923065 5.84242524 5.09375688
--------------------------------------------------------------------------------------------------------
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 2430
Maximum index for augmentation-charges 4337 (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) : 0.4043238E+03 (-0.1592307E+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 = 1693.89276310
-Hartree energ DENC = -3207.02471962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54743828
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01401140
eigenvalues EBANDS = -342.74305369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.32379821 eV
energy without entropy = 404.33780961 energy(sigma->0) = 404.32846868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.4168414E+03 (-0.3986779E+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 = 1693.89276310
-Hartree energ DENC = -3207.02471962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54743828
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01111891
eigenvalues EBANDS = -759.60953912
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.51755690 eV
energy without entropy = -12.52867581 energy(sigma->0) = -12.52126321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1265420E+03 (-0.1257685E+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 = 1693.89276310
-Hartree energ DENC = -3207.02471962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54743828
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01532821
eigenvalues EBANDS = -886.15578014
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.05958863 eV
energy without entropy = -139.07491684 energy(sigma->0) = -139.06469803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9868849E+01 (-0.9842179E+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 = 1693.89276310
-Hartree energ DENC = -3207.02471962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54743828
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01859733
eigenvalues EBANDS = -896.02789794
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.92843731 eV
energy without entropy = -148.94703464 energy(sigma->0) = -148.93463642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2877491E+00 (-0.2876179E+00)
number of electron 64.0000026 magnetization
augmentation part 1.0325083 magnetization
Broyden mixing:
rms(total) = 0.24808E+01 rms(broyden)= 0.24796E+01
rms(prec ) = 0.27953E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3207.02471962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54743828
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01895362
eigenvalues EBANDS = -896.31600332
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21618640 eV
energy without entropy = -149.23514002 energy(sigma->0) = -149.22250427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1247482E+02 (-0.3740190E+01)
number of electron 64.0000023 magnetization
augmentation part 0.5891717 magnetization
Broyden mixing:
rms(total) = 0.13120E+01 rms(broyden)= 0.13118E+01
rms(prec ) = 0.14042E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3321.02855280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.40667087
PAW double counting = 3167.76590651 -3069.06971728
entropy T*S EENTRO = 0.02396021
eigenvalues EBANDS = -776.37838567
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.74136364 eV
energy without entropy = -136.76532384 energy(sigma->0) = -136.74935037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1434934E+01 (-0.5000999E+00)
number of electron 64.0000024 magnetization
augmentation part 0.4619450 magnetization
Broyden mixing:
rms(total) = 0.60223E+00 rms(broyden)= 0.60201E+00
rms(prec ) = 0.66443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3234
1.3234 1.3234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3365.68650421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18030936
PAW double counting = 5323.89380289 -5225.68510722
entropy T*S EENTRO = 0.02345076
eigenvalues EBANDS = -733.57113536
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.30642924 eV
energy without entropy = -135.32988001 energy(sigma->0) = -135.31424616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6264902E+00 (-0.9025161E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4931618 magnetization
Broyden mixing:
rms(total) = 0.21106E+00 rms(broyden)= 0.21104E+00
rms(prec ) = 0.25144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
2.2329 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3385.72643784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98792611
PAW double counting = 6195.29445497 -6097.27623082
entropy T*S EENTRO = 0.02014537
eigenvalues EBANDS = -714.51855137
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.67993905 eV
energy without entropy = -134.70008442 energy(sigma->0) = -134.68665418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1581251E+00 (-0.2995473E-01)
number of electron 64.0000024 magnetization
augmentation part 0.4993857 magnetization
Broyden mixing:
rms(total) = 0.58979E-01 rms(broyden)= 0.58930E-01
rms(prec ) = 0.93917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.2091 1.1630 1.1630 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3407.61607273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.51938738
PAW double counting = 6662.00075306 -6564.12104059
entropy T*S EENTRO = 0.01834450
eigenvalues EBANDS = -693.86194014
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52181400 eV
energy without entropy = -134.54015849 energy(sigma->0) = -134.52792883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1944396E-01 (-0.4932318E-02)
number of electron 64.0000024 magnetization
augmentation part 0.4931363 magnetization
Broyden mixing:
rms(total) = 0.38985E-01 rms(broyden)= 0.38970E-01
rms(prec ) = 0.66262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.0864 2.0864 0.9585 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3414.98133046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.80174761
PAW double counting = 6657.18371323 -6559.29546654
entropy T*S EENTRO = 0.01697236
eigenvalues EBANDS = -686.76676077
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50237003 eV
energy without entropy = -134.51934240 energy(sigma->0) = -134.50802749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8354434E-02 (-0.9807462E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4923823 magnetization
Broyden mixing:
rms(total) = 0.17599E-01 rms(broyden)= 0.17596E-01
rms(prec ) = 0.41273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.4574 2.4574 1.0239 1.0239 1.1289 1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3420.63454877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.95650428
PAW double counting = 6619.35858853 -6521.43646955
entropy T*S EENTRO = 0.01754529
eigenvalues EBANDS = -681.29438991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49401560 eV
energy without entropy = -134.51156089 energy(sigma->0) = -134.49986403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3577720E-02 (-0.6605198E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4924721 magnetization
Broyden mixing:
rms(total) = 0.12514E-01 rms(broyden)= 0.12512E-01
rms(prec ) = 0.27510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6007
2.9881 2.5197 0.9276 1.1856 1.1856 1.1992 1.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3426.41943818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13976340
PAW double counting = 6607.95576227 -6510.01940692
entropy T*S EENTRO = 0.01779474
eigenvalues EBANDS = -675.70366772
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49043788 eV
energy without entropy = -134.50823262 energy(sigma->0) = -134.49636946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 433
total energy-change (2. order) :-0.3711803E-02 (-0.2950254E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4927713 magnetization
Broyden mixing:
rms(total) = 0.81391E-02 rms(broyden)= 0.81378E-02
rms(prec ) = 0.16710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7908
4.1930 2.3857 2.3857 1.1318 1.1318 0.9523 1.0732 1.0732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3430.07005431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18768248
PAW double counting = 6584.29977486 -6486.35003640
entropy T*S EENTRO = 0.01718693
eigenvalues EBANDS = -672.11745777
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49414968 eV
energy without entropy = -134.51133661 energy(sigma->0) = -134.49987866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7026870E-02 (-0.2577641E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4932553 magnetization
Broyden mixing:
rms(total) = 0.52820E-02 rms(broyden)= 0.52801E-02
rms(prec ) = 0.86665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8773
5.0666 2.6455 2.2921 1.1571 1.1571 1.2987 1.2987 0.9716 1.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3433.19741866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23325441
PAW double counting = 6586.10661055 -6488.15574657
entropy T*S EENTRO = 0.01703441
eigenvalues EBANDS = -669.04366522
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50117655 eV
energy without entropy = -134.51821096 energy(sigma->0) = -134.50685469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.6749138E-02 (-0.1249897E-03)
number of electron 64.0000024 magnetization
augmentation part 0.4937216 magnetization
Broyden mixing:
rms(total) = 0.46703E-02 rms(broyden)= 0.46687E-02
rms(prec ) = 0.63948E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
5.8578 2.6839 2.3321 1.8961 0.9644 0.9644 1.0867 1.0867 1.1313 1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3433.77403194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21851486
PAW double counting = 6587.42640713 -6489.47745964
entropy T*S EENTRO = 0.01768814
eigenvalues EBANDS = -668.45779877
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50792569 eV
energy without entropy = -134.52561383 energy(sigma->0) = -134.51382174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3184244E-02 (-0.3507297E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4934506 magnetization
Broyden mixing:
rms(total) = 0.28629E-02 rms(broyden)= 0.28622E-02
rms(prec ) = 0.41141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9474
6.4969 3.0034 2.2065 2.2065 1.2341 1.2341 1.0938 1.0938 0.9886 0.9317
0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3433.96889124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21361575
PAW double counting = 6593.47959803 -6495.53155356
entropy T*S EENTRO = 0.01747397
eigenvalues EBANDS = -668.26010741
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51110993 eV
energy without entropy = -134.52858390 energy(sigma->0) = -134.51693459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1577697E-02 (-0.2822202E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4932174 magnetization
Broyden mixing:
rms(total) = 0.14439E-02 rms(broyden)= 0.14424E-02
rms(prec ) = 0.24165E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9990
7.0607 3.4455 2.3443 2.3443 1.0787 1.0787 1.2208 1.2208 1.3271 0.9801
0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.01439764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20919377
PAW double counting = 6594.76224827 -6496.81400719
entropy T*S EENTRO = 0.01727709
eigenvalues EBANDS = -668.21175646
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51268763 eV
energy without entropy = -134.52996472 energy(sigma->0) = -134.51844666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1402081E-02 (-0.1059041E-04)
number of electron 64.0000024 magnetization
augmentation part 0.4931581 magnetization
Broyden mixing:
rms(total) = 0.13957E-02 rms(broyden)= 0.13952E-02
rms(prec ) = 0.18672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9989
7.5938 3.5359 2.3262 2.3262 1.6858 1.1779 1.1779 1.1731 0.9264 0.9968
0.9968 1.0346 1.0346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.09347588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20901248
PAW double counting = 6595.05568268 -6497.10789801
entropy T*S EENTRO = 0.01740517
eigenvalues EBANDS = -668.13357068
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51408971 eV
energy without entropy = -134.53149488 energy(sigma->0) = -134.51989143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5448148E-03 (-0.1854978E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4931441 magnetization
Broyden mixing:
rms(total) = 0.83022E-03 rms(broyden)= 0.83017E-03
rms(prec ) = 0.11980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1405
8.3231 4.5430 2.7041 2.5202 1.8816 1.5628 1.0611 1.0611 1.1668 1.1668
0.9331 1.0081 1.0175 1.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.10662115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20845276
PAW double counting = 6593.81597035 -6495.86793109
entropy T*S EENTRO = 0.01737611
eigenvalues EBANDS = -668.12063605
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51463453 eV
energy without entropy = -134.53201064 energy(sigma->0) = -134.52042656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.5116457E-03 (-0.5784417E-05)
number of electron 64.0000024 magnetization
augmentation part 0.4932679 magnetization
Broyden mixing:
rms(total) = 0.46984E-03 rms(broyden)= 0.46936E-03
rms(prec ) = 0.60597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0826
8.3942 4.7816 2.7976 2.4709 1.6907 1.4480 1.4480 1.0511 1.0511 1.1304
1.1304 1.0724 0.9723 0.9371 0.8631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.08055107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20653437
PAW double counting = 6592.60864155 -6494.66032120
entropy T*S EENTRO = 0.01741912
eigenvalues EBANDS = -668.14562347
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51514617 eV
energy without entropy = -134.53256529 energy(sigma->0) = -134.52095255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6933539E-04 (-0.5505578E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4932534 magnetization
Broyden mixing:
rms(total) = 0.29918E-03 rms(broyden)= 0.29902E-03
rms(prec ) = 0.39031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1684
8.6217 5.4311 3.2488 2.6528 2.0764 1.6931 1.6931 1.0752 1.0752 1.1595
1.1595 1.0109 1.0109 0.9297 0.9297 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.09388327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20713113
PAW double counting = 6593.05630832 -6495.10811598
entropy T*S EENTRO = 0.01743158
eigenvalues EBANDS = -668.13284182
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51521551 eV
energy without entropy = -134.53264708 energy(sigma->0) = -134.52102603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.7664680E-04 (-0.6698470E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4932229 magnetization
Broyden mixing:
rms(total) = 0.23398E-03 rms(broyden)= 0.23386E-03
rms(prec ) = 0.27451E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1256
8.6983 5.7853 3.0292 2.5831 2.1767 2.1257 1.2696 1.2277 1.2277 1.1218
1.1218 0.9852 0.9852 0.9445 0.9445 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.10302701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20736235
PAW double counting = 6593.00692475 -6495.05866422
entropy T*S EENTRO = 0.01742263
eigenvalues EBANDS = -668.12406518
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51529215 eV
energy without entropy = -134.53271478 energy(sigma->0) = -134.52109970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.5808346E-05 (-0.1151603E-06)
number of electron 64.0000024 magnetization
augmentation part 0.4932229 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.89276310
-Hartree energ DENC = -3434.10018642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20723685
PAW double counting = 6593.11519084 -6495.16695284
entropy T*S EENTRO = 0.01741076
eigenvalues EBANDS = -668.12675168
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51529796 eV
energy without entropy = -134.53270872 energy(sigma->0) = -134.52110155
--------------------------------------------------------------------------------------------------------
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 -72.3413 2 -71.9486 3 -72.1846 4 -93.2442 5 -92.9105
6 -93.0075 7 -92.7634 8 -92.6925 9 -92.6252 10 -80.1239
11 -40.1033 12 -40.0325 13 -40.1503 14 -40.0123 15 -40.0142
16 -40.1250 17 -40.2619 18 -40.1473 19 -44.4591 20 -39.6950
21 -39.6976 22 -39.9588 23 -39.8513 24 -39.8198 25 -39.7242
26 -39.8056 27 -39.7797 28 -42.9049 29 -42.8506
E-fermi : -5.0845 XC(G=0): -1.8694 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5040 2.00000
2 -20.3687 2.00000
3 -20.0992 2.00000
4 -19.6123 2.00000
5 -13.5157 2.00000
6 -12.9872 2.00000
7 -12.7721 2.00000
8 -12.6979 2.00000
9 -12.1518 2.00000
10 -11.4102 2.00000
11 -11.2193 2.00000
12 -10.7157 2.00000
13 -9.3792 2.00000
14 -9.2815 2.00000
15 -9.0542 2.00000
16 -8.8936 2.00000
17 -8.6883 2.00000
18 -8.4385 2.00000
19 -8.1612 2.00000
20 -8.0344 2.00000
21 -7.7941 2.00000
22 -7.6394 2.00000
23 -7.4094 2.00000
24 -7.3106 2.00000
25 -7.2704 2.00000
26 -7.2095 2.00000
27 -7.1356 2.00000
28 -6.9858 2.00000
29 -6.8325 2.00000
30 -5.7809 2.00001
31 -5.4665 2.02114
32 -5.2442 1.97925
33 -0.5747 -0.00000
34 -0.2977 -0.00000
35 -0.0505 -0.00000
36 0.0483 -0.00000
37 0.1520 -0.00000
38 0.4378 0.00000
39 0.5090 0.00000
40 0.6712 0.00000
41 0.7080 0.00000
42 0.7959 0.00000
43 0.8727 0.00000
44 0.9339 0.00000
45 1.0509 0.00000
46 1.1501 0.00000
47 1.2021 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5039 2.00000
2 -20.3686 2.00000
3 -20.0992 2.00000
4 -19.6123 2.00000
5 -13.5156 2.00000
6 -12.9872 2.00000
7 -12.7721 2.00000
8 -12.6978 2.00000
9 -12.1517 2.00000
10 -11.4099 2.00000
11 -11.2191 2.00000
12 -10.7156 2.00000
13 -9.3791 2.00000
14 -9.2813 2.00000
15 -9.0541 2.00000
16 -8.8935 2.00000
17 -8.6882 2.00000
18 -8.4384 2.00000
19 -8.1611 2.00000
20 -8.0344 2.00000
21 -7.7942 2.00000
22 -7.6395 2.00000
23 -7.4092 2.00000
24 -7.3105 2.00000
25 -7.2704 2.00000
26 -7.2093 2.00000
27 -7.1355 2.00000
28 -6.9856 2.00000
29 -6.8326 2.00000
30 -5.7807 2.00001
31 -5.4662 2.02124
32 -5.2440 1.97881
33 -0.5796 -0.00000
34 -0.2158 -0.00000
35 -0.0445 -0.00000
36 0.0868 -0.00000
37 0.1284 -0.00000
38 0.4517 0.00000
39 0.4889 0.00000
40 0.6729 0.00000
41 0.7487 0.00000
42 0.7969 0.00000
43 0.8957 0.00000
44 0.9241 0.00000
45 0.9785 0.00000
46 1.0248 0.00000
47 1.1193 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5039 2.00000
2 -20.3686 2.00000
3 -20.0992 2.00000
4 -19.6123 2.00000
5 -13.5156 2.00000
6 -12.9872 2.00000
7 -12.7721 2.00000
8 -12.6978 2.00000
9 -12.1517 2.00000
10 -11.4100 2.00000
11 -11.2192 2.00000
12 -10.7156 2.00000
13 -9.3791 2.00000
14 -9.2814 2.00000
15 -9.0541 2.00000
16 -8.8935 2.00000
17 -8.6882 2.00000
18 -8.4384 2.00000
19 -8.1612 2.00000
20 -8.0343 2.00000
21 -7.7940 2.00000
22 -7.6394 2.00000
23 -7.4093 2.00000
24 -7.3106 2.00000
25 -7.2704 2.00000
26 -7.2095 2.00000
27 -7.1356 2.00000
28 -6.9858 2.00000
29 -6.8325 2.00000
30 -5.7804 2.00001
31 -5.4660 2.02132
32 -5.2439 1.97866
33 -0.5818 -0.00000
34 -0.2798 -0.00000
35 -0.0024 -0.00000
36 0.0977 -0.00000
37 0.1746 -0.00000
38 0.3736 0.00000
39 0.5412 0.00000
40 0.5959 0.00000
41 0.7119 0.00000
42 0.7364 0.00000
43 0.8785 0.00000
44 0.9839 0.00000
45 1.0253 0.00000
46 1.1562 0.00000
47 1.1739 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5038 2.00000
2 -20.3686 2.00000
3 -20.0991 2.00000
4 -19.6123 2.00000
5 -13.5155 2.00000
6 -12.9872 2.00000
7 -12.7720 2.00000
8 -12.6978 2.00000
9 -12.1517 2.00000
10 -11.4098 2.00000
11 -11.2190 2.00000
12 -10.7154 2.00000
13 -9.3790 2.00000
14 -9.2812 2.00000
15 -9.0540 2.00000
16 -8.8934 2.00000
17 -8.6881 2.00000
18 -8.4383 2.00000
19 -8.1610 2.00000
20 -8.0343 2.00000
21 -7.7942 2.00000
22 -7.6395 2.00000
23 -7.4092 2.00000
24 -7.3105 2.00000
25 -7.2704 2.00000
26 -7.2095 2.00000
27 -7.1355 2.00000
28 -6.9857 2.00000
29 -6.8325 2.00000
30 -5.7805 2.00001
31 -5.4659 2.02135
32 -5.2438 1.97820
33 -0.5859 -0.00000
34 -0.2114 -0.00000
35 -0.0056 -0.00000
36 0.1177 -0.00000
37 0.2151 -0.00000
38 0.4216 0.00000
39 0.5019 0.00000
40 0.6109 0.00000
41 0.6908 0.00000
42 0.8318 0.00000
43 0.8580 0.00000
44 0.9432 0.00000
45 1.0149 0.00000
46 1.0212 0.00000
47 1.0767 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
13.788 16.555 0.000 -0.000 -0.000 0.001 0.000 -0.000
16.555 19.877 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.139 -0.002 -0.001 -9.858 -0.004 -0.001
-0.000 -0.000 -0.002 -7.090 -0.008 -0.004 -9.782 -0.013
-0.000 -0.000 -0.001 -0.008 -7.139 -0.001 -0.013 -9.858
0.001 0.001 -9.858 -0.004 -0.001 -12.956 -0.005 -0.002
0.000 0.000 -0.004 -9.782 -0.013 -0.005 -12.837 -0.020
-0.000 -0.000 -0.001 -0.013 -9.858 -0.002 -0.020 -12.955
total augmentation occupancy for first ion, spin component: 1
7.512 -3.436 -0.025 -0.004 0.013 0.005 -0.001 -0.005
-3.436 1.649 0.032 0.007 -0.008 -0.004 0.000 0.003
-0.025 0.032 2.359 0.013 0.022 -0.432 -0.008 -0.006
-0.004 0.007 0.013 2.058 0.054 -0.008 -0.243 -0.033
0.013 -0.008 0.022 0.054 2.352 -0.006 -0.033 -0.431
0.005 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.009
-0.005 0.003 -0.006 -0.033 -0.431 0.002 0.009 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2160.97621 -227.06045 -240.02484 215.33386 -66.80615 9.57469
Hartree 2503.79281 482.51483 447.79174 121.03544 -51.16077 3.01793
E(xc) -230.18145 -230.88841 -230.81294 0.20602 -0.01943 0.11700
Local -5304.77979 -909.52707 -861.30776 -332.95616 118.49820 -7.65914
n-local 108.50644 106.65732 104.48085 1.26316 0.58500 0.24856
augment -20.31390 -20.08182 -20.91308 0.08099 0.22317 -0.26320
Kinetic 773.29984 789.70780 792.18263 -4.96935 -1.34142 -5.18601
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2305485 -3.2085062 -3.1341061 -0.0060433 -0.0213917 -0.1501656
in kB -2.3962553 -2.3799055 -2.3247193 -0.0044826 -0.0158672 -0.1113852
external PRESSURE = -2.3669601 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
-----------------------------------------------------------------------------------------------
0.391E+02 0.216E+02 -.176E+02 -.391E+02 -.202E+02 0.180E+02 0.310E-01 -.142E+01 -.391E+00 0.506E-04 0.210E-03 -.434E-04
-.362E+02 -.830E+01 -.271E+02 0.354E+02 0.878E+01 0.260E+02 0.800E+00 -.466E+00 0.117E+01 -.124E-03 0.637E-03 0.161E-03
0.545E+02 0.359E+02 0.603E+02 -.475E+02 -.362E+02 -.537E+02 -.664E+01 0.259E+00 -.664E+01 -.562E-03 -.302E-03 0.330E-03
0.142E+02 -.921E+02 -.997E+02 -.146E+02 0.933E+02 0.102E+03 0.340E+00 -.126E+01 -.197E+01 -.843E-03 -.509E-03 0.211E-03
0.102E+03 -.551E+01 0.222E+02 -.104E+03 0.586E+01 -.225E+02 0.243E+01 -.332E+00 0.198E+00 0.708E-03 0.115E-03 0.788E-04
-.239E+02 0.135E+03 -.128E+02 0.245E+02 -.137E+03 0.130E+02 -.543E+00 0.198E+01 -.124E+00 -.162E-03 0.531E-03 0.229E-04
-.552E+02 0.169E+01 0.120E+03 0.553E+02 -.196E+01 -.122E+03 -.226E+00 0.204E+00 0.210E+01 -.101E-02 -.304E-04 -.320E-03
-.889E+02 -.597E+02 -.351E+02 0.908E+02 0.602E+02 0.354E+02 -.194E+01 -.517E+00 -.355E+00 0.381E-03 0.202E-03 0.974E-04
0.418E+02 0.479E+02 -.123E+03 -.425E+02 -.485E+02 0.125E+03 0.638E+00 0.691E+00 -.242E+01 -.426E-03 -.150E-03 0.257E-03
-.108E+03 -.957E+02 0.792E+02 0.143E+03 0.897E+02 -.664E+02 -.351E+02 0.601E+01 -.130E+02 -.710E-03 0.173E-03 -.114E-02
0.200E+02 -.459E+02 -.138E+02 -.218E+02 0.483E+02 0.141E+02 0.182E+01 -.249E+01 -.363E+00 -.599E-04 -.583E-04 0.177E-04
-.199E+02 -.712E+01 -.458E+02 0.217E+02 0.665E+01 0.482E+02 -.187E+01 0.470E+00 -.250E+01 -.557E-04 -.187E-04 0.423E-04
0.186E+02 -.379E+02 0.431E+01 -.194E+02 0.408E+02 -.438E+01 0.785E+00 -.298E+01 0.675E-01 0.860E-04 -.112E-04 0.739E-06
0.194E+02 0.178E+02 -.265E+02 -.210E+02 -.192E+02 0.288E+02 0.161E+01 0.142E+01 -.224E+01 0.818E-04 0.208E-04 0.184E-04
0.167E+02 0.153E+02 0.380E+02 -.175E+02 -.166E+02 -.407E+02 0.774E+00 0.128E+01 0.266E+01 0.585E-04 0.251E-04 0.235E-04
-.170E+02 0.265E+02 0.283E+02 0.189E+02 -.270E+02 -.307E+02 -.191E+01 0.511E+00 0.234E+01 -.321E-05 0.185E-04 0.616E-05
0.211E+02 0.409E+02 0.702E+00 -.234E+02 -.429E+02 -.879E+00 0.231E+01 0.202E+01 0.188E+00 0.260E-04 0.551E-04 0.103E-04
-.151E+02 0.229E+02 -.360E+02 0.167E+02 -.234E+02 0.386E+02 -.153E+01 0.449E+00 -.264E+01 -.778E-06 -.454E-06 0.123E-04
0.236E+02 -.377E+02 0.961E+02 -.263E+02 0.400E+02 -.104E+03 0.270E+01 -.222E+01 0.749E+01 -.187E-03 0.101E-03 -.342E-03
-.115E+02 -.339E+02 0.357E+02 0.123E+02 0.365E+02 -.373E+02 -.753E+00 -.253E+01 0.159E+01 -.338E-04 0.608E-04 -.509E-04
-.207E+02 0.354E+02 0.312E+02 0.219E+02 -.379E+02 -.326E+02 -.127E+01 0.244E+01 0.134E+01 -.355E-04 -.328E-04 -.710E-04
-.197E+02 -.158E+02 0.285E+02 0.211E+02 0.163E+02 -.311E+02 -.135E+01 -.578E+00 0.263E+01 0.384E-04 0.311E-04 -.343E-05
-.230E+02 0.176E+02 -.266E+02 0.247E+02 -.195E+02 0.283E+02 -.182E+01 0.187E+01 -.165E+01 0.376E-04 0.253E-04 0.202E-04
-.491E+01 -.400E+02 -.227E+02 0.464E+01 0.426E+02 0.242E+02 0.260E+00 -.263E+01 -.151E+01 0.397E-04 0.740E-05 0.387E-04
0.271E+02 -.156E+02 -.261E+02 -.297E+02 0.172E+02 0.266E+02 0.257E+01 -.161E+01 -.443E+00 -.897E-04 0.145E-04 0.178E-04
-.128E+02 0.368E+01 -.446E+02 0.145E+02 -.343E+01 0.471E+02 -.169E+01 -.239E+00 -.251E+01 -.199E-04 -.176E-04 0.957E-04
0.870E+01 0.442E+02 -.136E+02 -.945E+01 -.472E+02 0.132E+02 0.758E+00 0.294E+01 0.371E+00 -.960E-04 -.115E-04 0.467E-04
0.313E+02 0.714E+02 0.387E+02 -.340E+02 -.776E+02 -.415E+02 0.267E+01 0.620E+01 0.275E+01 0.148E-03 0.478E-03 0.244E-03
0.499E+02 -.474E+02 0.264E+01 -.553E+02 0.527E+02 -.171E+01 0.520E+01 -.518E+01 -.896E+00 0.385E-03 -.446E-03 -.484E-04
-----------------------------------------------------------------------------------------------
0.309E+02 -.429E+01 0.147E+02 0.213E-13 -.711E-13 -.431E-13 -.309E+02 0.428E+01 -.147E+02 -.238E-02 0.112E-02 -.271E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84661 5.80744 6.27630 0.049203 0.057865 -0.000603
11.63370 5.64153 6.57137 0.001511 0.009382 0.081294
9.34972 5.13209 4.97688 0.344362 -0.120906 -0.016573
4.88141 7.18818 6.51363 -0.103698 -0.039095 0.163634
2.12148 5.93507 5.98653 0.008152 0.015912 -0.033884
4.52174 4.18824 6.33445 0.014538 -0.023899 0.015977
11.04590 5.43498 4.93904 -0.179305 -0.062857 -0.028849
13.18115 6.37461 6.90294 -0.032381 0.034408 -0.060314
10.66769 5.03394 7.90104 -0.014729 0.011825 -0.035334
5.97155 7.42103 5.28553 0.114671 -0.000385 -0.132149
3.99892 8.38167 6.67998 0.017140 -0.033923 0.003570
5.76520 6.95732 7.69183 -0.030745 0.004162 -0.044520
1.75574 7.38170 5.95388 0.008761 -0.007076 -0.003182
1.35530 5.24844 7.06619 0.032995 -0.007642 -0.003771
1.75372 5.30371 4.68157 -0.000355 0.004140 0.007278
5.45575 3.93945 5.19510 0.005541 -0.006745 -0.002637
3.38274 3.22526 6.24050 0.013879 0.003576 0.010248
5.26603 3.97358 7.61187 -0.004145 0.000828 -0.015747
5.62604 7.68087 4.41609 0.015640 -0.006093 0.003863
11.41569 6.66662 4.18067 0.008929 0.026554 -0.016398
11.65778 4.23710 4.28399 -0.025419 0.014997 0.003815
13.85390 6.64786 5.59058 -0.015650 -0.015014 0.045061
14.05473 5.47035 7.70356 -0.033599 -0.027046 0.035067
13.05070 7.66573 7.64592 -0.007078 0.008474 0.001499
9.41765 5.82116 8.11872 0.003314 -0.000529 -0.005380
11.51651 5.16512 9.12677 0.012643 0.003999 0.008653
10.30385 3.59725 7.71932 0.006332 -0.004863 0.002713
8.97606 4.27290 4.58904 -0.048654 -0.012475 -0.014360
8.63923 5.84243 5.09376 -0.161851 0.172423 0.031027
-----------------------------------------------------------------------------------
total drift: 0.003364 -0.010070 0.005846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5152979623 eV
energy without entropy= -134.5327087215 energy(sigma->0) = -134.52110155
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.252 0.013 3.221
4 0.680 0.970 0.264 1.915
5 0.694 0.988 0.168 1.849
6 0.692 0.993 0.165 1.850
7 0.678 0.981 0.239 1.898
8 0.691 0.992 0.170 1.853
9 0.691 0.986 0.168 1.845
10 1.246 2.942 0.011 4.199
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.152 0.001 0.000 0.152
21 0.151 0.001 0.000 0.152
22 0.150 0.001 0.000 0.150
23 0.151 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
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): 140.437
User time (sec): 139.001
System time (sec): 1.436
Elapsed time (sec): 140.708
Maximum memory used (kb): 1200148.
Average memory used (kb): N/A
Minor page faults: 155213
Major page faults: 0
Voluntary context switches: 2723