./iterations/neb1_max2_image01_iter84_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 23:13:12
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 0.077 0.981 0.642-
2 0.961 0.655 0.781-
3 0.478 0.412 0.435-
4 0.084 0.315 0.773-
5 0.252 0.061 0.491-
6 0.434 0.121 0.837-
7 0.192 0.010 0.817-
8 0.797 0.117 0.585- 20 1.25
9 0.028 0.760 0.331-
10 0.140 0.449 0.389-
11 0.090 0.626 0.307-
12 0.507 0.656 0.175-
13 0.342 0.135 0.398-
14 0.842 0.896 0.813-
15 0.114 0.806 0.059-
16 0.274 0.744 0.339-
17 0.298 0.551 0.737-
18 0.673 0.758 0.833-
19 0.995 0.318 0.536-
20 0.830 0.198 0.635- 8 1.25
21 0.670 0.315 0.464-
22 0.783 0.183 0.370-
23 0.031 0.906 0.752-
24 0.820 0.352 0.779-
25 0.887 0.780 0.689-
26 0.497 0.814 0.740-
27 0.458 0.659 0.737-
28 0.854 0.008 0.350-
29 0.559 0.203 0.314-
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)
0.076658490 0.981319220 0.641656420
0.961209420 0.655452620 0.780988040
0.477824620 0.411680820 0.435136430
0.084183150 0.315334670 0.772871770
0.252132260 0.061258920 0.491477170
0.434023320 0.120734970 0.836607930
0.192266660 0.009908440 0.816512920
0.796810300 0.116535110 0.585339340
0.028335870 0.760026360 0.330612400
0.140412730 0.448913270 0.389243660
0.089836880 0.625660200 0.306679380
0.506726760 0.656218960 0.175390120
0.341881980 0.135114190 0.398407520
0.842139160 0.896263450 0.812898650
0.113543670 0.805616590 0.058626990
0.274042710 0.744438570 0.338663660
0.298198030 0.551398340 0.737409750
0.672641730 0.758143590 0.833309240
0.994761180 0.318461600 0.535688100
0.830246750 0.197541480 0.635104000
0.669878270 0.314703950 0.464263820
0.783244970 0.183223410 0.369721460
0.030776940 0.906340340 0.751961900
0.819556640 0.351722880 0.778934770
0.886954390 0.780226300 0.688625300
0.496685320 0.813650820 0.739543970
0.457863060 0.659448050 0.736635860
0.853775390 0.008404290 0.349689260
0.558677180 0.203013960 0.314412220
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)
0.07665849 0.98131922 0.64165642
0.96120942 0.65545262 0.78098804
0.47782462 0.41168082 0.43513643
0.08418315 0.31533467 0.77287177
0.25213226 0.06125892 0.49147717
0.43402332 0.12073497 0.83660793
0.19226666 0.00990844 0.81651292
0.79681030 0.11653511 0.58533934
0.02833587 0.76002636 0.33061240
0.14041273 0.44891327 0.38924366
0.08983688 0.62566020 0.30667938
0.50672676 0.65621896 0.17539012
0.34188198 0.13511419 0.39840752
0.84213916 0.89626345 0.81289865
0.11354367 0.80561659 0.05862699
0.27404271 0.74443857 0.33866366
0.29819803 0.55139834 0.73740975
0.67264173 0.75814359 0.83330924
0.99476118 0.31846160 0.53568810
0.83024675 0.19754148 0.63510400
0.66987827 0.31470395 0.46426382
0.78324497 0.18322341 0.36972146
0.03077694 0.90634034 0.75196190
0.81955664 0.35172288 0.77893477
0.88695439 0.78022630 0.68862530
0.49668532 0.81365082 0.73954397
0.45786306 0.65944805 0.73663586
0.85377539 0.00840429 0.34968926
0.55867718 0.20301396 0.31441222
position of ions in cartesian coordinates (Angst):
1.14987735 11.77583064 7.69987704
14.41814130 7.86543144 9.37185648
7.16736930 4.94016984 5.22163716
1.26274725 3.78401604 9.27446124
3.78198390 0.73510704 5.89772604
6.51034980 1.44881964 10.03929516
2.88399990 0.11890128 9.79815504
11.95215450 1.39842132 7.02407208
0.42503805 9.12031632 3.96734880
2.10619095 5.38695924 4.67092392
1.34755320 7.50792240 3.68015256
7.60090140 7.87462752 2.10468144
5.12822970 1.62137028 4.78089024
12.63208740 10.75516140 9.75478380
1.70315505 9.66739908 0.70352388
4.11064065 8.93326284 4.06396392
4.47297045 6.61678008 8.84891700
10.08962595 9.09772308 9.99971088
14.92141770 3.82153920 6.42825720
12.45370125 2.37049776 7.62124800
10.04817405 3.77644740 5.57116584
11.74867455 2.19868092 4.43665752
0.46165410 10.87608408 9.02354280
12.29334960 4.22067456 9.34721724
13.30431585 9.36271560 8.26350360
7.45027980 9.76380984 8.87452764
6.86794590 7.91337660 8.83963032
12.80663085 0.10085148 4.19627112
8.38015770 2.43616752 3.77294664
--------------------------------------------------------------------------------------------------------
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 411350. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3183. 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 2423
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 : 376
total energy-change (2. order) : 0.2837635E+03 (-0.1424510E+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 = -459.65064915
-Hartree energ DENC = -1265.85187712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53731006
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01191852
eigenvalues EBANDS = -228.94859997
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.76348389 eV
energy without entropy = 283.75156538 energy(sigma->0) = 283.75951105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2529418E+03 (-0.2447969E+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 = -459.65064915
-Hartree energ DENC = -1265.85187712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53731006
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01686311
eigenvalues EBANDS = -481.86162768
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.82167455 eV
energy without entropy = 30.83853767 energy(sigma->0) = 30.82729559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 524
total energy-change (2. order) :-0.7453346E+02 (-0.6351109E+02)
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 = -459.65064915
-Hartree energ DENC = -1265.85187712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53731006
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06559123
eigenvalues EBANDS = -556.47754210
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.71178552 eV
energy without entropy = -43.77737675 energy(sigma->0) = -43.73364927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.1355604E+02 (-0.1008140E+02)
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 = -459.65064915
-Hartree energ DENC = -1265.85187712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53731006
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17491605
eigenvalues EBANDS = -569.79307596
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.26782666 eV
energy without entropy = -57.09291061 energy(sigma->0) = -57.20952131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1632056E+01 (-0.1543706E+01)
number of electron 64.0000038 magnetization
augmentation part 0.7923779 magnetization
Broyden mixing:
rms(total) = 0.26164E+01 rms(broyden)= 0.26151E+01
rms(prec ) = 0.37238E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1265.85187712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.53731006
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.16073253
eigenvalues EBANDS = -571.43931501
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89988220 eV
energy without entropy = -58.73914967 energy(sigma->0) = -58.84630469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5747885E+02 (-0.6618192E+02)
number of electron 64.0000003 magnetization
augmentation part -2.1252995 magnetization
Broyden mixing:
rms(total) = 0.47632E+01 rms(broyden)= 0.47605E+01
rms(prec ) = 0.64681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3409
0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1411.59247619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.68714194
PAW double counting = 1867.36776143 -1768.11917163
entropy T*S EENTRO = -0.01467267
eigenvalues EBANDS = -490.70265381
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.37872863 eV
energy without entropy = -116.36405596 energy(sigma->0) = -116.37383774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.6235924E+02 (-0.6415914E+01)
number of electron 64.0000050 magnetization
augmentation part -1.0495568 magnetization
Broyden mixing:
rms(total) = 0.27876E+01 rms(broyden)= 0.27867E+01
rms(prec ) = 0.38091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1311.59656682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.04174678
PAW double counting = 1726.73970411 -1626.78049605
entropy T*S EENTRO = 0.05917158
eigenvalues EBANDS = -524.47838666
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.01948478 eV
energy without entropy = -54.07865635 energy(sigma->0) = -54.03920864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) : 0.7282887E+01 (-0.3301589E+01)
number of electron 64.0000044 magnetization
augmentation part -0.8600280 magnetization
Broyden mixing:
rms(total) = 0.24573E+01 rms(broyden)= 0.24570E+01
rms(prec ) = 0.33864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3031
0.3635 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1306.92755696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76533104
PAW double counting = 1724.67854488 -1624.68036112
entropy T*S EENTRO = 0.05489297
eigenvalues EBANDS = -521.62279090
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.73659781 eV
energy without entropy = -46.79149078 energy(sigma->0) = -46.75489546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3136512E+01 (-0.6060314E+00)
number of electron 64.0000030 magnetization
augmentation part -1.2112864 magnetization
Broyden mixing:
rms(total) = 0.22997E+01 rms(broyden)= 0.22993E+01
rms(prec ) = 0.31356E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3456
0.3841 0.3841 0.3070 0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1309.49667947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.86992582
PAW double counting = 1702.62124069 -1602.66287405
entropy T*S EENTRO = -0.03689683
eigenvalues EBANDS = -515.89014461
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.60008616 eV
energy without entropy = -43.56318933 energy(sigma->0) = -43.58778722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3662012E+01 (-0.1454659E+01)
number of electron 64.0000029 magnetization
augmentation part -0.8944384 magnetization
Broyden mixing:
rms(total) = 0.18774E+01 rms(broyden)= 0.18759E+01
rms(prec ) = 0.25976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
0.4143 0.4143 0.3015 0.3015 0.1382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1300.02831488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.40807279
PAW double counting = 1661.23076468 -1561.17551567
entropy T*S EENTRO = -0.12538995
eigenvalues EBANDS = -521.24303346
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.93807419 eV
energy without entropy = -39.81268425 energy(sigma->0) = -39.89627754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3965675E+01 (-0.3737001E+01)
number of electron 63.9999989 magnetization
augmentation part -0.9210044 magnetization
Broyden mixing:
rms(total) = 0.31891E+01 rms(broyden)= 0.31876E+01
rms(prec ) = 0.43461E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3465
0.6403 0.2973 0.2973 0.4478 0.2888 0.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.93488848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.01016163
PAW double counting = 1626.54389074 -1526.41767453
entropy T*S EENTRO = 0.00183131
eigenvalues EBANDS = -532.10241197
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.90374902 eV
energy without entropy = -43.90558033 energy(sigma->0) = -43.90435945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.7466207E+00 (-0.2069431E+01)
number of electron 64.0000034 magnetization
augmentation part 0.2712494 magnetization
Broyden mixing:
rms(total) = 0.22265E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.31372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3499
0.8755 0.2996 0.2996 0.3562 0.3562 0.1312 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1286.54883929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.41230189
PAW double counting = 1655.32019045 -1555.11708117
entropy T*S EENTRO = 0.09484507
eigenvalues EBANDS = -537.31388751
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.15712827 eV
energy without entropy = -43.25197334 energy(sigma->0) = -43.18874330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2418217E+01 (-0.5119870E+00)
number of electron 63.9999994 magnetization
augmentation part -0.9250832 magnetization
Broyden mixing:
rms(total) = 0.22469E+01 rms(broyden)= 0.22446E+01
rms(prec ) = 0.30973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
1.0808 0.3058 0.3058 0.3823 0.3823 0.1723 0.1723 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1296.21984851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.80672405
PAW double counting = 1682.60616941 -1582.50647132
entropy T*S EENTRO = -0.04388668
eigenvalues EBANDS = -525.37694091
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.73891166 eV
energy without entropy = -40.69502498 energy(sigma->0) = -40.72428277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) : 0.4079157E+00 (-0.3264670E+00)
number of electron 63.9999997 magnetization
augmentation part -1.0516489 magnetization
Broyden mixing:
rms(total) = 0.20811E+01 rms(broyden)= 0.20809E+01
rms(prec ) = 0.29560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
1.1409 0.3049 0.3049 0.3736 0.3736 0.2680 0.1697 0.0953 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1298.53333905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.87757087
PAW double counting = 1697.76783211 -1597.66120076
entropy T*S EENTRO = -0.13697298
eigenvalues EBANDS = -522.64022842
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.33099594 eV
energy without entropy = -40.19402296 energy(sigma->0) = -40.28533828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.6784146E+00 (-0.3564600E+00)
number of electron 63.9999997 magnetization
augmentation part -0.8395681 magnetization
Broyden mixing:
rms(total) = 0.22185E+01 rms(broyden)= 0.22173E+01
rms(prec ) = 0.30037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3692
1.1988 0.6641 0.3168 0.3168 0.3415 0.3415 0.1694 0.1694 0.0900 0.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1296.26669682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.64033618
PAW double counting = 1692.08102794 -1591.94664161
entropy T*S EENTRO = -0.13726614
eigenvalues EBANDS = -524.01868321
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.65258137 eV
energy without entropy = -39.51531523 energy(sigma->0) = -39.60682599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) : 0.3585916E+00 (-0.3780480E+00)
number of electron 64.0000037 magnetization
augmentation part -0.3282138 magnetization
Broyden mixing:
rms(total) = 0.13265E+01 rms(broyden)= 0.13222E+01
rms(prec ) = 0.18287E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3886
1.3081 0.8994 0.3125 0.3125 0.3710 0.3710 0.1842 0.1842 0.1566 0.1021
0.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.91473097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.38590671
PAW double counting = 1701.07831402 -1600.89709175
entropy T*S EENTRO = -0.08214831
eigenvalues EBANDS = -525.85958176
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.29398977 eV
energy without entropy = -39.21184146 energy(sigma->0) = -39.26660700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3844358E+00 (-0.1209533E+00)
number of electron 64.0000045 magnetization
augmentation part -0.4166609 magnetization
Broyden mixing:
rms(total) = 0.12634E+01 rms(broyden)= 0.12629E+01
rms(prec ) = 0.17358E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
1.4585 1.0013 0.3127 0.3127 0.3558 0.3558 0.3069 0.1789 0.1789 0.1540
0.1010 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.10191162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19566621
PAW double counting = 1710.99145996 -1610.79900941
entropy T*S EENTRO = -0.11319006
eigenvalues EBANDS = -526.84678293
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.67842556 eV
energy without entropy = -39.56523550 energy(sigma->0) = -39.64069554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1048308E+00 (-0.5299651E-01)
number of electron 64.0000042 magnetization
augmentation part -0.4765880 magnetization
Broyden mixing:
rms(total) = 0.13716E+01 rms(broyden)= 0.13714E+01
rms(prec ) = 0.18759E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4269
1.8807 0.8397 0.3157 0.3157 0.4030 0.4030 0.3574 0.3574 0.1802 0.1802
0.1414 0.1018 0.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.97796973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.12128721
PAW double counting = 1713.63366518 -1613.44667443
entropy T*S EENTRO = -0.08661850
eigenvalues EBANDS = -527.02228842
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.78325640 eV
energy without entropy = -39.69663789 energy(sigma->0) = -39.75438356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2720794E+00 (-0.1069759E+00)
number of electron 64.0000041 magnetization
augmentation part -0.2609650 magnetization
Broyden mixing:
rms(total) = 0.12317E+01 rms(broyden)= 0.12312E+01
rms(prec ) = 0.16952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
1.9470 1.0109 0.3159 0.3159 0.4932 0.4932 0.3827 0.3827 0.1825 0.1825
0.1461 0.1461 0.1011 0.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1291.93259280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03653435
PAW double counting = 1707.09979408 -1606.89722747
entropy T*S EENTRO = -0.17449430
eigenvalues EBANDS = -527.63853311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.51117696 eV
energy without entropy = -39.33668265 energy(sigma->0) = -39.45301219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.1145149E+00 (-0.6373523E-01)
number of electron 64.0000036 magnetization
augmentation part -0.1304047 magnetization
Broyden mixing:
rms(total) = 0.12917E+01 rms(broyden)= 0.12913E+01
rms(prec ) = 0.17961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4378
1.9797 1.2077 0.3158 0.3158 0.4967 0.4967 0.3842 0.3842 0.1918 0.1918
0.1818 0.1399 0.0736 0.1014 0.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.10667276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99898596
PAW double counting = 1702.73938742 -1602.55438072
entropy T*S EENTRO = -0.09356988
eigenvalues EBANDS = -527.37575437
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.39666207 eV
energy without entropy = -39.30309219 energy(sigma->0) = -39.36547211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3352938E+00 (-0.4899920E-01)
number of electron 64.0000033 magnetization
augmentation part -0.4268330 magnetization
Broyden mixing:
rms(total) = 0.67902E+00 rms(broyden)= 0.67861E+00
rms(prec ) = 0.93775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4292
2.0143 1.2494 0.3159 0.3159 0.4408 0.4408 0.3853 0.3853 0.3375 0.1900
0.1900 0.1827 0.0737 0.1007 0.1225 0.1225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.66352435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03905496
PAW double counting = 1705.91307749 -1605.75127194
entropy T*S EENTRO = -0.24241280
eigenvalues EBANDS = -525.35163388
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06136822 eV
energy without entropy = -38.81895542 energy(sigma->0) = -38.98056395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.1157736E+00 (-0.5848959E-01)
number of electron 64.0000030 magnetization
augmentation part -0.5755814 magnetization
Broyden mixing:
rms(total) = 0.10551E+01 rms(broyden)= 0.10542E+01
rms(prec ) = 0.14638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
2.0214 1.3586 0.3157 0.3157 0.4679 0.4698 0.4698 0.3739 0.3739 0.2119
0.2119 0.1629 0.1629 0.0736 0.1249 0.1069 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1294.41215730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03259866
PAW double counting = 1710.10188527 -1609.94958370
entropy T*S EENTRO = -0.18150659
eigenvalues EBANDS = -524.76372047
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.17714185 eV
energy without entropy = -38.99563525 energy(sigma->0) = -39.11663965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1210097E+00 (-0.5857887E-01)
number of electron 64.0000024 magnetization
augmentation part -0.4001638 magnetization
Broyden mixing:
rms(total) = 0.45968E+00 rms(broyden)= 0.45817E+00
rms(prec ) = 0.65278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4282
2.0666 1.3676 0.5839 0.5083 0.5083 0.3157 0.3157 0.3697 0.3697 0.2092
0.2092 0.1806 0.1806 0.1385 0.0736 0.1011 0.1048 0.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.07052462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95576607
PAW double counting = 1703.20507323 -1603.04048601
entropy T*S EENTRO = -0.25837144
eigenvalues EBANDS = -525.84293164
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05613212 eV
energy without entropy = -38.79776068 energy(sigma->0) = -38.97000831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 529
total energy-change (2. order) : 0.7216381E-03 (-0.1759572E-01)
number of electron 64.0000024 magnetization
augmentation part -0.5934074 magnetization
Broyden mixing:
rms(total) = 0.42738E+00 rms(broyden)= 0.42703E+00
rms(prec ) = 0.60487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
1.9374 1.8288 0.6033 0.6033 0.6218 0.3157 0.3157 0.3623 0.3623 0.2735
0.2087 0.2087 0.1866 0.1483 0.0736 0.1220 0.1009 0.1041 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.80455539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95337853
PAW double counting = 1705.89189439 -1605.73095666
entropy T*S EENTRO = -0.31396710
eigenvalues EBANDS = -525.04654653
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05541048 eV
energy without entropy = -38.74144338 energy(sigma->0) = -38.95075478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.5765438E-02 (-0.1102865E-01)
number of electron 64.0000022 magnetization
augmentation part -0.6717420 magnetization
Broyden mixing:
rms(total) = 0.40895E+00 rms(broyden)= 0.40863E+00
rms(prec ) = 0.55743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4396
2.0129 1.7819 0.6025 0.6025 0.6290 0.3157 0.3157 0.3647 0.3647 0.2971
0.2971 0.1946 0.1946 0.1639 0.1514 0.0736 0.1253 0.1014 0.1020 0.1020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.76432507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.90144403
PAW double counting = 1704.79375054 -1604.63107525
entropy T*S EENTRO = -0.32504614
eigenvalues EBANDS = -525.03126633
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06117592 eV
energy without entropy = -38.73612978 energy(sigma->0) = -38.95282721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.6902457E-02 (-0.4533624E-02)
number of electron 64.0000019 magnetization
augmentation part -0.6709280 magnetization
Broyden mixing:
rms(total) = 0.56036E+00 rms(broyden)= 0.56021E+00
rms(prec ) = 0.75560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
2.0211 1.7788 0.6078 0.6078 0.6379 0.3157 0.3157 0.3655 0.3655 0.2973
0.2973 0.1975 0.1975 0.0806 0.1699 0.1492 0.0736 0.1239 0.1022 0.1022
0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.52039032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87801339
PAW double counting = 1703.10159281 -1602.93402360
entropy T*S EENTRO = -0.33842665
eigenvalues EBANDS = -525.25018629
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06807838 eV
energy without entropy = -38.72965173 energy(sigma->0) = -38.95526949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1981013E-01 (-0.7078899E-02)
number of electron 64.0000022 magnetization
augmentation part -0.6099641 magnetization
Broyden mixing:
rms(total) = 0.27914E+00 rms(broyden)= 0.27880E+00
rms(prec ) = 0.38915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.1344 1.7412 0.9225 0.6987 0.6987 0.5357 0.5357 0.3156 0.3156 0.3641
0.3641 0.2687 0.2014 0.2014 0.1817 0.1494 0.1390 0.0736 0.1203 0.1011
0.1017 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.46503080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87887666
PAW double counting = 1704.07637949 -1603.90738187
entropy T*S EENTRO = -0.31538356
eigenvalues EBANDS = -525.31107047
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04826824 eV
energy without entropy = -38.73288469 energy(sigma->0) = -38.94314039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7115025E-01 (-0.1356740E-01)
number of electron 64.0000027 magnetization
augmentation part -0.6167548 magnetization
Broyden mixing:
rms(total) = 0.69234E+00 rms(broyden)= 0.69187E+00
rms(prec ) = 0.95953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4803
2.1093 2.1093 0.8067 0.8067 0.7669 0.5360 0.5360 0.3156 0.3156 0.3966
0.3616 0.3616 0.2676 0.2002 0.2002 0.1825 0.0736 0.1393 0.1380 0.1185
0.1012 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1293.52365883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85412808
PAW double counting = 1705.30754500 -1605.13275206
entropy T*S EENTRO = -0.25915905
eigenvalues EBANDS = -525.36086393
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.11941849 eV
energy without entropy = -38.86025945 energy(sigma->0) = -39.03303214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.4912503E-01 (-0.1307742E-01)
number of electron 64.0000030 magnetization
augmentation part -0.4967390 magnetization
Broyden mixing:
rms(total) = 0.51397E+00 rms(broyden)= 0.51378E+00
rms(prec ) = 0.69936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
2.1560 2.0560 0.9563 0.8291 0.6385 0.6385 0.5400 0.5400 0.3156 0.3156
0.3632 0.3632 0.3823 0.2852 0.2002 0.2002 0.1802 0.0736 0.1436 0.1340
0.1182 0.1012 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.85719707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.81304894
PAW double counting = 1703.44667844 -1603.26568783
entropy T*S EENTRO = -0.25867540
eigenvalues EBANDS = -525.94380283
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07029346 eV
energy without entropy = -38.81161806 energy(sigma->0) = -38.98406833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) : 0.1390550E-01 (-0.1770532E-02)
number of electron 64.0000028 magnetization
augmentation part -0.4995159 magnetization
Broyden mixing:
rms(total) = 0.29167E+00 rms(broyden)= 0.29153E+00
rms(prec ) = 0.39619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
3.0662 2.1316 0.9095 0.9095 0.8583 0.8583 0.5457 0.5457 0.3156 0.3156
0.4752 0.3631 0.3631 0.3561 0.2851 0.2002 0.2002 0.1802 0.0736 0.1435
0.1338 0.1182 0.1012 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.72256556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.79385772
PAW double counting = 1702.63784260 -1602.45659924
entropy T*S EENTRO = -0.28706879
eigenvalues EBANDS = -526.01719698
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05638796 eV
energy without entropy = -38.76931917 energy(sigma->0) = -38.96069836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1296056E-01 (-0.1624250E-01)
number of electron 64.0000022 magnetization
augmentation part -0.6177236 magnetization
Broyden mixing:
rms(total) = 0.32649E+00 rms(broyden)= 0.32578E+00
rms(prec ) = 0.44213E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5455
3.1461 2.2186 1.1240 0.8077 0.8077 0.8250 0.5467 0.5467 0.3156 0.3156
0.4387 0.4387 0.3637 0.3637 0.2845 0.2845 0.2001 0.2001 0.1802 0.0736
0.1434 0.1340 0.1183 0.1012 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.90828013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77821562
PAW double counting = 1701.88005146 -1601.70403217
entropy T*S EENTRO = -0.33661622
eigenvalues EBANDS = -525.77402937
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06934852 eV
energy without entropy = -38.73273230 energy(sigma->0) = -38.95714311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) : 0.4619184E-03 (-0.8064350E-02)
number of electron 64.0000026 magnetization
augmentation part -0.5512594 magnetization
Broyden mixing:
rms(total) = 0.16707E+00 rms(broyden)= 0.16661E+00
rms(prec ) = 0.22830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5731
3.4431 2.1468 1.5102 0.7965 0.7965 0.7061 0.7061 0.6240 0.5524 0.5524
0.3156 0.3156 0.3638 0.3638 0.3743 0.2763 0.2763 0.2001 0.2001 0.1802
0.0736 0.1434 0.1340 0.1183 0.1012 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.87102400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77703460
PAW double counting = 1703.14678814 -1602.97124835
entropy T*S EENTRO = -0.30498372
eigenvalues EBANDS = -525.84079556
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06888660 eV
energy without entropy = -38.76390288 energy(sigma->0) = -38.96722536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1096651E-02 (-0.3610257E-03)
number of electron 64.0000026 magnetization
augmentation part -0.5265314 magnetization
Broyden mixing:
rms(total) = 0.17918E+00 rms(broyden)= 0.17915E+00
rms(prec ) = 0.24370E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
3.5987 2.2165 1.3252 1.0905 0.7202 0.7202 0.7390 0.7390 0.5468 0.5468
0.3156 0.3156 0.3639 0.3639 0.3966 0.3966 0.2848 0.2848 0.2001 0.2001
0.1803 0.0736 0.1434 0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.73730516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76881094
PAW double counting = 1703.41105458 -1603.23374503
entropy T*S EENTRO = -0.30279675
eigenvalues EBANDS = -525.97134413
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06998325 eV
energy without entropy = -38.76718650 energy(sigma->0) = -38.96905100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 586
total energy-change (2. order) : 0.2702289E-02 (-0.1461558E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5428787 magnetization
Broyden mixing:
rms(total) = 0.60287E-01 rms(broyden)= 0.59963E-01
rms(prec ) = 0.84622E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
3.6732 2.3013 1.8078 1.1549 1.1549 0.6883 0.6883 0.6368 0.6368 0.5444
0.5444 0.3156 0.3156 0.3640 0.3640 0.3921 0.3534 0.2859 0.2769 0.2001
0.2001 0.1803 0.0736 0.1434 0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.73602003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76567691
PAW double counting = 1703.16405732 -1602.98721467
entropy T*S EENTRO = -0.31673577
eigenvalues EBANDS = -525.95238702
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06728096 eV
energy without entropy = -38.75054519 energy(sigma->0) = -38.96170237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.1692845E-02 (-0.2019382E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5540770 magnetization
Broyden mixing:
rms(total) = 0.18197E-01 rms(broyden)= 0.18083E-01
rms(prec ) = 0.25099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
4.1357 2.4910 1.7875 1.2615 1.2615 0.8592 0.6964 0.6964 0.5455 0.5455
0.3156 0.3156 0.5089 0.5089 0.3640 0.3640 0.3828 0.3309 0.2871 0.2767
0.2001 0.2001 0.1803 0.0736 0.1434 0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.78907067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76798295
PAW double counting = 1703.76698166 -1603.59031975
entropy T*S EENTRO = -0.31841558
eigenvalues EBANDS = -525.90147471
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06897381 eV
energy without entropy = -38.75055823 energy(sigma->0) = -38.96283528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.9070529E-03 (-0.2053157E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5560487 magnetization
Broyden mixing:
rms(total) = 0.62047E-01 rms(broyden)= 0.61990E-01
rms(prec ) = 0.85358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
4.4227 2.6291 1.6814 1.6814 0.9812 0.9812 0.6888 0.6888 0.5447 0.5447
0.6003 0.6003 0.3156 0.3156 0.5289 0.3639 0.3639 0.3752 0.3063 0.2940
0.2800 0.2001 0.2001 0.1803 0.0736 0.1434 0.1340 0.1012 0.1183 0.1018
0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.77068651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76615046
PAW double counting = 1703.71459566 -1603.53752988
entropy T*S EENTRO = -0.32175976
eigenvalues EBANDS = -525.91599311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06988086 eV
energy without entropy = -38.74812110 energy(sigma->0) = -38.96262761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) : 0.3684866E-03 (-0.5754961E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5625291 magnetization
Broyden mixing:
rms(total) = 0.38309E-01 rms(broyden)= 0.38295E-01
rms(prec ) = 0.51808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
4.5724 2.6966 1.9846 1.3511 1.3511 1.0385 1.0385 0.6919 0.6919 0.5458
0.5458 0.3156 0.3156 0.5854 0.5854 0.3639 0.3639 0.4073 0.4073 0.3130
0.2929 0.2769 0.2001 0.2001 0.1803 0.0736 0.1434 0.1340 0.1012 0.1183
0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.81372141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76925822
PAW double counting = 1703.97450895 -1603.79749806
entropy T*S EENTRO = -0.32184297
eigenvalues EBANDS = -525.87555939
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06951238 eV
energy without entropy = -38.74766941 energy(sigma->0) = -38.96223139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1067090E-03 (-0.1125240E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5566927 magnetization
Broyden mixing:
rms(total) = 0.20445E-01 rms(broyden)= 0.20348E-01
rms(prec ) = 0.27899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
4.7972 2.8812 1.8915 1.4077 1.4077 1.4290 0.6907 0.6907 0.7192 0.7192
0.5457 0.5457 0.3156 0.3156 0.5415 0.5415 0.3639 0.3639 0.3971 0.3971
0.3132 0.2935 0.2766 0.2001 0.2001 0.1803 0.0736 0.1434 0.1340 0.1012
0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.81309589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76969489
PAW double counting = 1704.11656528 -1603.93898746
entropy T*S EENTRO = -0.31818875
eigenvalues EBANDS = -525.88094943
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06961908 eV
energy without entropy = -38.75143034 energy(sigma->0) = -38.96355617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 354
total energy-change (2. order) :-0.1729458E-03 (-0.1786941E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5496217 magnetization
Broyden mixing:
rms(total) = 0.26103E-01 rms(broyden)= 0.26095E-01
rms(prec ) = 0.35510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7272
5.0457 3.0235 1.9151 1.9151 1.2973 1.2973 0.8838 0.8838 0.6863 0.6863
0.7014 0.5459 0.5459 0.3156 0.3156 0.4686 0.4686 0.3639 0.3639 0.3839
0.3839 0.3074 0.2953 0.2770 0.2001 0.2001 0.1803 0.0736 0.1434 0.1340
0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.78495117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76797731
PAW double counting = 1704.04239412 -1603.86449914
entropy T*S EENTRO = -0.31671825
eigenvalues EBANDS = -525.90933719
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06979203 eV
energy without entropy = -38.75307378 energy(sigma->0) = -38.96421928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) : 0.7289050E-04 (-0.3333406E-04)
number of electron 64.0000025 magnetization
augmentation part -0.5566202 magnetization
Broyden mixing:
rms(total) = 0.11708E-02 rms(broyden)= 0.92281E-03
rms(prec ) = 0.13166E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7420
5.2088 3.0857 2.0178 2.0178 1.2355 1.2355 1.2102 0.7809 0.7809 0.6867
0.6867 0.5459 0.5459 0.3156 0.3156 0.6278 0.3639 0.3639 0.4618 0.4618
0.4036 0.3811 0.3103 0.2942 0.2771 0.2001 0.2001 0.1803 0.0736 0.1434
0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.80242143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76843358
PAW double counting = 1703.99695114 -1603.81910685
entropy T*S EENTRO = -0.31929818
eigenvalues EBANDS = -525.88961968
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06971914 eV
energy without entropy = -38.75042096 energy(sigma->0) = -38.96328641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.5629430E-04 (-0.1324924E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5575651 magnetization
Broyden mixing:
rms(total) = 0.44215E-02 rms(broyden)= 0.44136E-02
rms(prec ) = 0.60099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
5.5278 3.3362 2.1600 2.1600 1.3312 1.1631 1.1631 0.8898 0.8898 0.6858
0.6858 0.6586 0.6586 0.5460 0.5460 0.3156 0.3156 0.4712 0.4712 0.3639
0.3639 0.3913 0.3913 0.3098 0.2944 0.2770 0.2001 0.2001 0.1803 0.0736
0.1434 0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.80522398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76855327
PAW double counting = 1703.92815573 -1603.75032969
entropy T*S EENTRO = -0.31964296
eigenvalues EBANDS = -525.88663010
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06977543 eV
energy without entropy = -38.75013247 energy(sigma->0) = -38.96322778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 258
total energy-change (2. order) :-0.1365144E-04 (-0.3662188E-06)
number of electron 64.0000025 magnetization
augmentation part -0.5579654 magnetization
Broyden mixing:
rms(total) = 0.44959E-02 rms(broyden)= 0.44954E-02
rms(prec ) = 0.61647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
5.6765 3.4239 2.5377 1.8106 1.5149 1.2634 1.2634 0.8759 0.8759 0.6855
0.6855 0.6920 0.6920 0.5460 0.5460 0.3156 0.3156 0.3639 0.3639 0.4675
0.4675 0.4791 0.3919 0.3919 0.3096 0.2944 0.2770 0.2001 0.2001 0.1803
0.0736 0.1434 0.1340 0.1012 0.1183 0.1018 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.80918513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76867904
PAW double counting = 1703.89299200 -1603.71521212
entropy T*S EENTRO = -0.31962159
eigenvalues EBANDS = -525.88278358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06978909 eV
energy without entropy = -38.75016750 energy(sigma->0) = -38.96324856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.5945160E-05 (-0.1941740E-05)
number of electron 64.0000025 magnetization
augmentation part -0.5579654 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -459.65064915
-Hartree energ DENC = -1292.80760238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76860936
PAW double counting = 1703.88274734 -1603.70490475
entropy T*S EENTRO = -0.31914030
eigenvalues EBANDS = -525.88484658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06979503 eV
energy without entropy = -38.75065473 energy(sigma->0) = -38.96341493
--------------------------------------------------------------------------------------------------------
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 -73.8406 2 -74.0345 3 -74.1463 4 -96.2412 5 -95.8701
6 -96.0835 7 -95.5701 8 -94.7900 9 -95.7113 10 -79.0170
11 -39.9342 12 -40.6876 13 -39.8701 14 -40.7818 15 -40.0321
16 -40.3356 17 -40.3538 18 -40.8632 19 -40.3707 20 -42.9180
21 -40.7937 22 -40.9364 23 -40.9320 24 -40.3237 25 -41.0064
26 -40.7629 27 -41.0384 28 -40.6047 29 -41.0156
E-fermi : -4.8685 XC(G=0): -3.1470 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7584 2.00000
2 -16.5805 2.00000
3 -16.3711 2.00000
4 -16.3494 2.00000
5 -12.9994 2.00000
6 -11.7510 2.00000
7 -11.6467 2.00000
8 -11.5821 2.00000
9 -11.5669 2.00000
10 -11.0030 2.00000
11 -7.2778 2.00000
12 -7.1767 2.00000
13 -6.5835 2.00000
14 -6.5565 2.00000
15 -6.4294 2.00000
16 -6.3454 2.00000
17 -5.9821 2.00000
18 -5.6892 2.00000
19 -5.5710 2.00001
20 -5.3978 2.00117
21 -5.3221 2.00613
22 -5.2285 2.02884
23 -5.1633 2.05760
24 -5.0723 2.05395
25 -5.0472 2.02059
26 -5.0084 1.91962
27 -4.9871 1.83374
28 -4.9715 1.75678
29 -4.9341 1.52352
30 -4.9167 1.39556
31 -4.8953 1.22474
32 -4.8877 1.16182
33 -4.8572 0.90505
34 -4.8468 0.81770
35 -4.8287 0.67067
36 -4.8087 0.51795
37 -4.7720 0.27969
38 -4.7504 0.16870
39 -4.6523 -0.06323
40 -4.6179 -0.07068
41 -4.5426 -0.04343
42 -4.4330 -0.00865
43 -4.3311 -0.00096
44 -4.2516 -0.00012
45 -4.1813 -0.00001
46 -4.0617 -0.00000
47 -3.9248 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7583 2.00000
2 -16.5804 2.00000
3 -16.3710 2.00000
4 -16.3494 2.00000
5 -12.9993 2.00000
6 -11.7509 2.00000
7 -11.6467 2.00000
8 -11.5822 2.00000
9 -11.5668 2.00000
10 -11.0030 2.00000
11 -7.2787 2.00000
12 -7.1769 2.00000
13 -6.5857 2.00000
14 -6.5527 2.00000
15 -6.4314 2.00000
16 -6.3432 2.00000
17 -5.9854 2.00000
18 -5.6838 2.00000
19 -5.5779 2.00001
20 -5.3853 2.00158
21 -5.3417 2.00413
22 -5.2063 2.03807
23 -5.1597 2.05913
24 -5.0740 2.05548
25 -5.0495 2.02458
26 -5.0031 1.90041
27 -4.9951 1.86858
28 -4.9513 1.63842
29 -4.9162 1.39107
30 -4.9121 1.35970
31 -4.9012 1.27245
32 -4.8707 1.01891
33 -4.8656 0.97580
34 -4.8569 0.90230
35 -4.8319 0.69592
36 -4.8087 0.51832
37 -4.7710 0.27375
38 -4.7540 0.18557
39 -4.6738 -0.04427
40 -4.6312 -0.07044
41 -4.5621 -0.05241
42 -4.4291 -0.00805
43 -4.3314 -0.00097
44 -4.2489 -0.00011
45 -4.1766 -0.00001
46 -4.0639 -0.00000
47 -3.9552 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7583 2.00000
2 -16.5804 2.00000
3 -16.3710 2.00000
4 -16.3494 2.00000
5 -12.9993 2.00000
6 -11.7508 2.00000
7 -11.6468 2.00000
8 -11.5822 2.00000
9 -11.5668 2.00000
10 -11.0030 2.00000
11 -7.2776 2.00000
12 -7.1767 2.00000
13 -6.5823 2.00000
14 -6.5571 2.00000
15 -6.4294 2.00000
16 -6.3448 2.00000
17 -5.9819 2.00000
18 -5.6905 2.00000
19 -5.5714 2.00001
20 -5.3983 2.00116
21 -5.3228 2.00604
22 -5.2082 2.03723
23 -5.1358 2.06763
24 -5.1066 2.07054
25 -5.0707 2.05247
26 -5.0258 1.97301
27 -4.9816 1.80818
28 -4.9480 1.61776
29 -4.9390 1.55782
30 -4.9306 1.49857
31 -4.9055 1.30755
32 -4.8801 1.09795
33 -4.8531 0.87018
34 -4.8364 0.73213
35 -4.8284 0.66839
36 -4.7885 0.37944
37 -4.7678 0.25622
38 -4.7540 0.18546
39 -4.6503 -0.06437
40 -4.6191 -0.07077
41 -4.5483 -0.04603
42 -4.4347 -0.00892
43 -4.3339 -0.00103
44 -4.2521 -0.00012
45 -4.1822 -0.00001
46 -4.0649 -0.00000
47 -3.9564 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7582 2.00000
2 -16.5804 2.00000
3 -16.3710 2.00000
4 -16.3493 2.00000
5 -12.9993 2.00000
6 -11.7508 2.00000
7 -11.6469 2.00000
8 -11.5822 2.00000
9 -11.5668 2.00000
10 -11.0030 2.00000
11 -7.2785 2.00000
12 -7.1769 2.00000
13 -6.5846 2.00000
14 -6.5533 2.00000
15 -6.4313 2.00000
16 -6.3427 2.00000
17 -5.9852 2.00000
18 -5.6848 2.00000
19 -5.5784 2.00001
20 -5.3836 2.00164
21 -5.3418 2.00412
22 -5.1690 2.05506
23 -5.1569 2.06026
24 -5.1114 2.07088
25 -5.0723 2.05403
26 -5.0253 1.97176
27 -4.9603 1.69380
28 -4.9524 1.64588
29 -4.9201 1.42086
30 -4.9157 1.38716
31 -4.9003 1.26585
32 -4.8773 1.07486
33 -4.8599 0.92725
34 -4.8494 0.83923
35 -4.8260 0.64964
36 -4.8029 0.47662
37 -4.7634 0.23263
38 -4.7545 0.18771
39 -4.6722 -0.04613
40 -4.6318 -0.07036
41 -4.5670 -0.05465
42 -4.4298 -0.00815
43 -4.3344 -0.00105
44 -4.2491 -0.00011
45 -4.1774 -0.00001
46 -4.0683 -0.00000
47 -3.9423 -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
13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.355 0.002 0.001 -10.201 0.003 0.001
0.001 0.001 0.002 -7.356 0.004 0.003 -10.203 0.007
0.000 0.000 0.001 0.004 -7.338 0.001 0.007 -10.175
0.001 0.001 -10.201 0.003 0.001 -13.502 0.004 0.002
-0.002 -0.002 0.003 -10.203 0.007 0.004 -13.504 0.010
0.000 0.000 0.001 0.007 -10.175 0.002 0.010 -13.463
total augmentation occupancy for first ion, spin component: 1
2.803 -0.460 -0.073 0.241 -0.002 0.013 -0.032 -0.001
-0.460 0.185 0.094 -0.318 0.005 -0.012 0.031 -0.001
-0.073 0.094 1.098 -0.044 0.059 -0.048 0.028 -0.023
0.241 -0.318 -0.044 1.176 0.019 0.028 -0.091 0.010
-0.002 0.005 0.059 0.019 1.282 -0.023 0.010 -0.059
0.013 -0.012 -0.048 0.028 -0.023 0.003 -0.004 0.002
-0.032 0.031 0.028 -0.091 0.010 -0.004 0.009 -0.001
-0.001 -0.001 -0.023 0.010 -0.059 0.002 -0.001 0.004
------------------------ 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 -233.14087 94.54634 -321.05820 4.86282 -55.49814 7.89265
Hartree 358.77165 656.81010 276.96865 -4.24284 -55.27116 -2.63367
E(xc) -195.15815 -195.36043 -195.15068 -0.10159 -0.35278 -0.04228
Local -759.78332 -1379.81280 -586.04864 -6.36436 109.08273 -10.13623
n-local 165.71852 172.00703 164.24013 3.18806 4.68231 1.48113
augment -33.36441 -34.12921 -32.87547 -0.63438 -0.50042 -0.16617
Kinetic 665.04370 655.53498 661.43174 7.65615 4.75730 4.44887
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4435942 -24.9346996 -27.0231748 4.3638443 6.8998367 0.8443015
in kB -19.6145033 -18.4952826 -20.0444065 3.2368761 5.1179454 0.6262596
external PRESSURE = -19.3847308 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
-----------------------------------------------------------------------------------------------
0.149E+02 0.258E+01 0.191E+02 -.143E+02 -.513E-01 -.279E+02 -.406E-01 -.379E+01 0.136E+02 -.661E-02 -.978E-02 0.594E-02
0.174E+02 0.205E+02 -.234E+02 -.155E+02 -.230E+02 0.258E+02 -.298E+01 0.404E+01 -.355E+01 -.456E-02 0.438E-02 0.116E-02
-.163E+02 -.134E+02 0.840E+01 0.157E+02 0.144E+02 -.804E+01 0.122E+01 -.167E+01 -.728E+00 0.592E-02 0.272E-04 0.572E-02
0.349E+00 -.137E+02 -.244E+02 0.370E+00 0.143E+02 0.262E+02 -.132E+01 -.873E+00 -.306E+01 -.377E-02 0.515E-02 0.320E-02
-.265E+02 0.393E+01 0.223E+02 0.227E+02 -.607E+01 -.206E+02 0.517E+01 0.307E+01 -.277E+01 0.558E-02 0.160E-02 0.566E-03
-.235E+02 -.427E+01 -.166E+02 0.250E+02 0.498E+01 0.174E+02 -.234E+01 -.110E+01 -.113E+01 0.320E-02 0.335E-02 -.373E-02
-.299E+02 0.170E+01 -.435E+02 0.303E+02 -.231E+01 0.467E+02 -.162E+01 0.745E+00 -.529E+01 -.516E-02 -.413E-02 -.148E-02
0.375E+02 0.259E+02 0.167E+02 -.396E+02 -.290E+02 -.135E+02 -.171E+01 -.309E+01 -.795E+01 -.365E-02 -.137E-02 -.455E-04
0.209E+02 -.112E+02 0.195E+02 -.236E+02 0.138E+02 -.183E+02 0.447E+01 -.454E+01 -.205E+01 -.723E-02 0.602E-02 0.258E-02
-.814E+01 0.102E+02 0.235E+02 0.878E+01 -.105E+02 -.236E+02 -.898E+00 0.471E+00 0.832E-01 0.110E-01 -.703E-03 0.502E-02
-.242E+01 0.417E+01 0.109E+02 0.214E+01 -.385E+01 -.107E+02 -.840E+00 0.139E+01 0.230E+00 -.216E-02 0.499E-02 -.219E-02
-.312E+01 -.158E+01 0.261E+01 0.306E+01 0.153E+01 -.252E+01 0.233E-02 0.144E-01 -.786E-02 0.590E-03 -.251E-02 0.278E-02
-.135E+02 -.325E+01 0.128E+02 0.128E+02 0.279E+01 -.121E+02 -.943E+00 -.657E+00 0.796E+00 0.346E-02 0.335E-02 0.628E-03
0.975E+01 -.335E+01 -.906E+01 -.987E+01 0.258E+01 0.853E+01 0.602E-02 -.666E-01 -.146E+00 0.210E-02 -.326E-02 -.474E-03
-.192E+01 0.335E+00 -.646E+00 0.180E+01 -.326E+00 0.968E+00 -.351E-01 0.425E-01 0.803E-01 -.162E-02 -.256E-03 -.254E-02
-.886E+01 -.116E+01 0.403E+01 0.856E+01 0.126E+01 -.404E+01 -.891E-01 0.108E+00 0.231E-01 0.197E-02 0.170E-03 0.108E-02
-.427E+01 -.521E+00 -.429E+01 0.455E+01 0.628E+00 0.428E+01 0.298E-01 -.216E-01 0.295E-01 0.109E-02 -.216E-03 -.140E-02
0.356E+01 0.193E+01 -.391E+01 -.336E+01 -.162E+01 0.380E+01 0.100E-01 0.656E-01 -.609E-02 0.232E-02 -.824E-03 -.111E-02
0.714E+01 -.136E+01 0.449E+01 -.658E+01 0.144E+01 -.375E+01 0.748E-01 -.663E-01 0.230E+00 -.318E-02 -.815E-03 0.247E-02
-.203E+01 -.177E+02 -.123E+02 0.746E+01 0.280E+02 0.182E+02 -.187E+01 -.376E+01 -.239E+01 -.115E-02 -.402E-03 -.258E-03
-.711E+00 -.408E+01 0.168E+01 0.785E+00 0.356E+01 -.192E+01 0.817E-01 -.145E+00 0.293E-01 -.726E-02 0.365E-02 -.188E-03
0.346E+01 -.302E+01 0.121E+02 -.334E+01 0.246E+01 -.114E+02 0.644E-01 -.132E+00 0.306E+00 -.159E-02 0.381E-03 0.152E-03
0.123E+02 0.119E+02 -.210E+02 -.114E+02 -.106E+02 0.189E+02 0.460E+00 0.570E+00 -.681E+00 -.228E-02 -.452E-02 0.593E-03
0.739E+01 -.304E+01 -.694E+01 -.708E+01 0.305E+01 0.691E+01 0.515E-01 -.794E-01 -.966E-02 -.174E-03 0.217E-02 -.198E-03
0.151E+02 -.325E+01 0.819E+01 -.144E+02 0.247E+01 -.670E+01 0.168E+00 -.138E+00 0.270E+00 0.433E-02 -.639E-02 0.524E-02
-.408E+01 -.215E+01 -.904E+00 0.371E+01 0.412E+00 0.979E+00 -.119E+00 -.307E+00 0.215E-01 0.669E-03 -.114E-02 -.144E-02
-.308E+01 0.435E+01 -.255E+01 0.321E+01 -.278E+01 0.257E+01 0.583E-01 0.359E+00 0.146E-01 0.120E-02 -.186E-02 -.267E-02
0.406E+01 0.367E+01 0.913E+01 -.439E+01 -.282E+01 -.884E+01 -.317E-01 0.126E+00 0.859E-01 -.869E-03 -.158E-03 0.150E-03
-.256E+01 0.535E+01 0.773E+01 0.242E+01 -.466E+01 -.725E+01 -.284E-01 0.542E-01 0.444E-01 -.246E-02 0.615E-02 0.386E-02
-----------------------------------------------------------------------------------------------
0.304E+01 0.938E+01 0.139E+02 0.306E-13 0.000E+00 -.711E-14 -.302E+01 -.939E+01 -.140E+02 -.103E-01 0.305E-02 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.14988 11.77583 7.69988 0.537572 -1.270688 4.727529
14.41814 7.86543 9.37186 -1.065880 1.497013 -1.110204
7.16737 4.94017 5.22164 0.602794 -0.726001 -0.356927
1.26275 3.78402 9.27446 -0.608271 -0.325526 -1.195503
3.78198 0.73511 5.89773 1.380146 0.936718 -1.006045
6.51035 1.44882 10.03930 -0.794837 -0.380428 -0.339933
2.88400 0.11890 9.79816 -1.228078 0.131010 -2.113963
11.95215 1.39842 7.02407 -3.775580 -6.253510 -4.781301
0.42504 9.12032 3.96735 1.852122 -1.971583 -0.819076
2.10619 5.38696 4.67092 -0.245945 0.171561 0.042554
1.34755 7.50792 3.68015 -1.126893 1.721958 0.492233
7.60090 7.87463 2.10468 -0.052988 -0.037929 0.081335
5.12823 1.62137 4.78089 -1.622698 -1.122308 1.467791
12.63209 10.75516 9.75478 -0.109251 -0.830832 -0.678813
1.70316 9.66740 0.70352 -0.157157 0.051678 0.400528
4.11064 8.93326 4.06396 -0.394230 0.209076 0.014885
4.47297 6.61678 8.84892 0.316852 0.085579 0.012179
10.08963 9.09772 9.99971 0.208358 0.374760 -0.111954
14.92142 3.82154 6.42826 0.636140 0.010548 0.969370
12.45370 2.37050 7.62125 3.558659 6.573537 3.534231
10.04817 3.77645 5.57117 0.147703 -0.659496 -0.213199
11.74867 2.19868 4.43666 0.186743 -0.683338 1.009110
0.46165 10.87608 9.02354 1.358356 1.896180 -2.776885
12.29335 4.22067 9.34722 0.357463 -0.074231 -0.044785
13.30432 9.36272 8.26350 0.881635 -0.926935 1.766989
7.45028 9.76381 8.87453 -0.489939 -2.046930 0.095524
6.86795 7.91338 8.83963 0.190687 1.922195 0.034216
12.80663 0.10085 4.19627 -0.368442 0.980475 0.369832
8.38016 2.43617 3.77295 -0.175041 0.747448 0.530284
-----------------------------------------------------------------------------------
total drift: 0.013103 0.001491 -0.003446
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0697950309 eV
energy without entropy= -38.7506547304 energy(sigma->0) = -38.96341493
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.123 1.594 0.001 2.719
2 1.137 1.565 0.000 2.702
3 1.141 1.556 0.000 2.697
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.404
6 0.948 0.469 0.001 1.417
7 0.938 0.446 0.004 1.389
8 0.923 0.660 0.059 1.641
9 0.937 0.464 0.009 1.411
10 1.324 2.526 0.000 3.851
11 0.112 0.000 0.000 0.113
12 0.097 0.000 0.000 0.097
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.101 0.000 0.000 0.101
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.189 0.001 0.000 0.190
21 0.092 0.000 0.000 0.092
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 12.31 10.15 0.09 22.55
total amount of memory used by VASP MPI-rank0 411350. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3183. 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): 40.441
User time (sec): 38.555
System time (sec): 1.886
Elapsed time (sec): 40.559
Maximum memory used (kb): 1241800.
Average memory used (kb): N/A
Minor page faults: 229892
Major page faults: 0
Voluntary context switches: 518