./iterations/neb1_max2_image01_iter100_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 23:24:34
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 0.656 0.781-
3 0.475 0.415 0.435-
4 0.086 0.314 0.771-
5 0.253 0.061 0.491-
6 0.434 0.120 0.836-
7 0.190 0.011 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.028 0.760 0.331-
10 0.145 0.442 0.390-
11 0.091 0.625 0.305-
12 0.508 0.656 0.176-
13 0.342 0.135 0.398-
14 0.843 0.896 0.813-
15 0.114 0.805 0.059-
16 0.275 0.744 0.339-
17 0.299 0.551 0.737-
18 0.673 0.758 0.833-
19 0.997 0.317 0.536-
20 0.830 0.198 0.635- 8 1.25
21 0.668 0.315 0.465-
22 0.783 0.183 0.370-
23 0.030 0.907 0.752-
24 0.819 0.352 0.779-
25 0.886 0.781 0.689-
26 0.496 0.814 0.740-
27 0.457 0.660 0.737-
28 0.852 0.010 0.350-
29 0.556 0.206 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)
0.077288400 0.981055660 0.641596900
0.960583530 0.655882610 0.781385160
0.475315820 0.414762440 0.435128690
0.086379160 0.313949520 0.771213620
0.252604090 0.060949100 0.491479480
0.434496650 0.120317370 0.836452390
0.190469090 0.011151760 0.816822940
0.796323910 0.116773600 0.585341620
0.027642520 0.760384150 0.330782690
0.145191320 0.442354780 0.389766620
0.091459820 0.625168370 0.305303340
0.507700750 0.655653420 0.176121080
0.342306030 0.134828410 0.398452870
0.842800180 0.896007730 0.812784630
0.114081390 0.805406620 0.058787590
0.274627460 0.744204630 0.338705810
0.298695650 0.551228680 0.737296740
0.673015680 0.757905940 0.833204890
0.996998100 0.317079870 0.536112720
0.829676650 0.198249880 0.634953410
0.667887500 0.315246740 0.464715710
0.782781580 0.183433310 0.369770560
0.030196610 0.906635880 0.751913150
0.819046180 0.351892750 0.778867670
0.886285010 0.780608580 0.688620140
0.496288450 0.813985600 0.739554650
0.457443960 0.659788670 0.736590460
0.852105210 0.010122320 0.350214590
0.555595080 0.205733490 0.314471950
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)
0.07728840 0.98105566 0.64159690
0.96058353 0.65588261 0.78138516
0.47531582 0.41476244 0.43512869
0.08637916 0.31394952 0.77121362
0.25260409 0.06094910 0.49147948
0.43449665 0.12031737 0.83645239
0.19046909 0.01115176 0.81682294
0.79632391 0.11677360 0.58534162
0.02764252 0.76038415 0.33078269
0.14519132 0.44235478 0.38976662
0.09145982 0.62516837 0.30530334
0.50770075 0.65565342 0.17612108
0.34230603 0.13482841 0.39845287
0.84280018 0.89600773 0.81278463
0.11408139 0.80540662 0.05878759
0.27462746 0.74420463 0.33870581
0.29869565 0.55122868 0.73729674
0.67301568 0.75790594 0.83320489
0.99699810 0.31707987 0.53611272
0.82967665 0.19824988 0.63495341
0.66788750 0.31524674 0.46471571
0.78278158 0.18343331 0.36977056
0.03019661 0.90663588 0.75191315
0.81904618 0.35189275 0.77886767
0.88628501 0.78060858 0.68862014
0.49628845 0.81398560 0.73955465
0.45744396 0.65978867 0.73659046
0.85210521 0.01012232 0.35021459
0.55559508 0.20573349 0.31447195
position of ions in cartesian coordinates (Angst):
1.15932600 11.77266792 7.69916280
14.40875295 7.87059132 9.37662192
7.12973730 4.97714928 5.22154428
1.29568740 3.76739424 9.25456344
3.78906135 0.73138920 5.89775376
6.51744975 1.44380844 10.03742868
2.85703635 0.13382112 9.80187528
11.94485865 1.40128320 7.02409944
0.41463780 9.12460980 3.96939228
2.17786980 5.30825736 4.67719944
1.37189730 7.50202044 3.66364008
7.61551125 7.86784104 2.11345296
5.13459045 1.61794092 4.78143444
12.64200270 10.75209276 9.75341556
1.71122085 9.66487944 0.70545108
4.11941190 8.93045556 4.06446972
4.48043475 6.61474416 8.84756088
10.09523520 9.09487128 9.99845868
14.95497150 3.80495844 6.43335264
12.44514975 2.37899856 7.61944092
10.01831250 3.78296088 5.57658852
11.74172370 2.20119972 4.43724672
0.45294915 10.87963056 9.02295780
12.28569270 4.22271300 9.34641204
13.29427515 9.36730296 8.26344168
7.44432675 9.76782720 8.87465580
6.86165940 7.91746404 8.83908552
12.78157815 0.12146784 4.20257508
8.33392620 2.46880188 3.77366340
--------------------------------------------------------------------------------------------------------
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 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 4330 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2834453E+03 (-0.1424549E+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 = -460.20065868
-Hartree energ DENC = -1265.50629834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51981446
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00740369
eigenvalues EBANDS = -229.04032045
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.44532223 eV
energy without entropy = 283.43791853 energy(sigma->0) = 283.44285433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2527451E+03 (-0.2446086E+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 = -460.20065868
-Hartree energ DENC = -1265.50629834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51981446
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01052201
eigenvalues EBANDS = -481.76751381
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.70020316 eV
energy without entropy = 30.71072517 energy(sigma->0) = 30.70371050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483504E+02 (-0.6354639E+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 = -460.20065868
-Hartree energ DENC = -1265.50629834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51981446
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04894181
eigenvalues EBANDS = -556.66201504
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.13483424 eV
energy without entropy = -44.18377605 energy(sigma->0) = -44.15114818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1326667E+02 (-0.9965103E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1265.50629834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51981446
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17285374
eigenvalues EBANDS = -569.70688712
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40150187 eV
energy without entropy = -57.22864813 energy(sigma->0) = -57.34388396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1507980E+01 (-0.1426621E+01)
number of electron 64.0000041 magnetization
augmentation part 0.7939345 magnetization
Broyden mixing:
rms(total) = 0.26204E+01 rms(broyden)= 0.26191E+01
rms(prec ) = 0.37307E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1265.50629834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51981446
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15537675
eigenvalues EBANDS = -571.23234415
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90948191 eV
energy without entropy = -58.75410516 energy(sigma->0) = -58.85768966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5802681E+02 (-0.6687019E+02)
number of electron 63.9999993 magnetization
augmentation part -2.1242861 magnetization
Broyden mixing:
rms(total) = 0.47739E+01 rms(broyden)= 0.47713E+01
rms(prec ) = 0.64829E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1411.36861750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67987445
PAW double counting = 1866.57875239 -1767.32998668
entropy T*S EENTRO = -0.00174701
eigenvalues EBANDS = -490.93990439
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.93629597 eV
energy without entropy = -116.93454896 energy(sigma->0) = -116.93571363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6244426E+02 (-0.6487519E+01)
number of electron 64.0000034 magnetization
augmentation part -1.0489095 magnetization
Broyden mixing:
rms(total) = 0.28145E+01 rms(broyden)= 0.28135E+01
rms(prec ) = 0.38477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1311.32474271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03397782
PAW double counting = 1723.72719272 -1623.76437926
entropy T*S EENTRO = 0.11370962
eigenvalues EBANDS = -524.72312566
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.49203471 eV
energy without entropy = -54.60574433 energy(sigma->0) = -54.52993792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.7416453E+01 (-0.3133895E+01)
number of electron 64.0000032 magnetization
augmentation part -0.8550719 magnetization
Broyden mixing:
rms(total) = 0.24707E+01 rms(broyden)= 0.24704E+01
rms(prec ) = 0.34032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2972
0.3626 0.2645 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1306.77645042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.77098470
PAW double counting = 1721.40508473 -1621.40416219
entropy T*S EENTRO = 0.01568209
eigenvalues EBANDS = -521.53205288
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.07558122 eV
energy without entropy = -47.09126331 energy(sigma->0) = -47.08080859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3223988E+01 (-0.5317319E+00)
number of electron 64.0000027 magnetization
augmentation part -1.1675858 magnetization
Broyden mixing:
rms(total) = 0.23370E+01 rms(broyden)= 0.23368E+01
rms(prec ) = 0.32040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3855
0.4505 0.4505 0.3204 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1309.28290482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85948601
PAW double counting = 1700.25398174 -1600.29349399
entropy T*S EENTRO = -0.05351019
eigenvalues EBANDS = -515.78048467
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.85159316 eV
energy without entropy = -43.79808297 energy(sigma->0) = -43.83375643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1227184E+01 (-0.9109554E+01)
number of electron 63.9999989 magnetization
augmentation part -0.9252962 magnetization
Broyden mixing:
rms(total) = 0.31386E+01 rms(broyden)= 0.31358E+01
rms(prec ) = 0.42545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
0.4972 0.4972 0.3334 0.3334 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1295.59809741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.09553422
PAW double counting = 1620.63105435 -1520.57363511
entropy T*S EENTRO = 0.02466609
eigenvalues EBANDS = -530.10363171
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.07877681 eV
energy without entropy = -45.10344290 energy(sigma->0) = -45.08699884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1230121E+01 (-0.1852526E+01)
number of electron 64.0000004 magnetization
augmentation part -0.6677482 magnetization
Broyden mixing:
rms(total) = 0.31004E+01 rms(broyden)= 0.30997E+01
rms(prec ) = 0.43193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3681
0.5766 0.5766 0.3206 0.3206 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1285.83541995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.57350819
PAW double counting = 1604.95963201 -1504.75327408
entropy T*S EENTRO = 0.06708201
eigenvalues EBANDS = -540.76575825
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.30889731 eV
energy without entropy = -46.37597932 energy(sigma->0) = -46.33125798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.2129730E+01 (-0.1583818E+01)
number of electron 64.0000021 magnetization
augmentation part 0.2505214 magnetization
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22289E+01
rms(prec ) = 0.31464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3682
0.8746 0.3194 0.3194 0.3339 0.3339 0.1981 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1283.21306870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.27287456
PAW double counting = 1638.32094792 -1538.10606749
entropy T*S EENTRO = -0.02320927
eigenvalues EBANDS = -540.87597706
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.17916729 eV
energy without entropy = -44.15595802 energy(sigma->0) = -44.17143086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) : 0.2725429E+01 (-0.7658122E+00)
number of electron 63.9999999 magnetization
augmentation part -0.5574093 magnetization
Broyden mixing:
rms(total) = 0.27070E+01 rms(broyden)= 0.27061E+01
rms(prec ) = 0.36875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3785
1.0996 0.3474 0.3474 0.3394 0.3394 0.2959 0.1295 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1291.33516704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.59345303
PAW double counting = 1664.15762664 -1564.00837033
entropy T*S EENTRO = -0.11780771
eigenvalues EBANDS = -530.18880556
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.45373821 eV
energy without entropy = -41.33593051 energy(sigma->0) = -41.41446898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) : 0.1939241E+01 (-0.3762400E+00)
number of electron 64.0000027 magnetization
augmentation part -0.1669461 magnetization
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11799E+01
rms(prec ) = 0.16522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
1.1899 0.3562 0.3562 0.3580 0.3580 0.2936 0.1551 0.1551 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1293.58640779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.68319482
PAW double counting = 1686.19692128 -1586.04192789
entropy T*S EENTRO = -0.15160253
eigenvalues EBANDS = -526.06000834
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.51449769 eV
energy without entropy = -39.36289517 energy(sigma->0) = -39.46396352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 570
total energy-change (2. order) :-0.5712079E+00 (-0.5248682E+00)
number of electron 64.0000004 magnetization
augmentation part -1.1788243 magnetization
Broyden mixing:
rms(total) = 0.24744E+01 rms(broyden)= 0.24726E+01
rms(prec ) = 0.34015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3393
1.2235 0.3594 0.3594 0.3527 0.3527 0.2758 0.1752 0.1194 0.1194 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1298.14665261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.77682588
PAW double counting = 1700.80642350 -1600.69051842
entropy T*S EENTRO = -0.01406530
eigenvalues EBANDS = -522.26305142
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.08570562 eV
energy without entropy = -40.07164032 energy(sigma->0) = -40.08101719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.3707338E+00 (-0.2544882E+00)
number of electron 64.0000029 magnetization
augmentation part -0.9415502 magnetization
Broyden mixing:
rms(total) = 0.17255E+01 rms(broyden)= 0.17229E+01
rms(prec ) = 0.23828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3704
1.3741 0.3392 0.3392 0.4858 0.4807 0.2958 0.2958 0.1653 0.1653 0.0909
0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1298.98745659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.76620974
PAW double counting = 1713.50587810 -1613.38667577
entropy T*S EENTRO = 0.00052684
eigenvalues EBANDS = -521.05878694
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.71497186 eV
energy without entropy = -39.71549870 energy(sigma->0) = -39.71514747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.2983150E+00 (-0.5275340E+00)
number of electron 64.0000037 magnetization
augmentation part -0.1902939 magnetization
Broyden mixing:
rms(total) = 0.12171E+01 rms(broyden)= 0.12147E+01
rms(prec ) = 0.17054E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
1.6010 0.7909 0.3402 0.3402 0.4147 0.3210 0.3210 0.1856 0.1564 0.1564
0.0851 0.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1294.02600364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.40679710
PAW double counting = 1706.28400461 -1606.11038002
entropy T*S EENTRO = -0.07169035
eigenvalues EBANDS = -525.34471732
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.41665685 eV
energy without entropy = -39.34496650 energy(sigma->0) = -39.39276007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.9969426E-02 (-0.1096219E+00)
number of electron 64.0000034 magnetization
augmentation part -0.2422254 magnetization
Broyden mixing:
rms(total) = 0.11796E+01 rms(broyden)= 0.11792E+01
rms(prec ) = 0.16440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
1.7129 0.8964 0.3405 0.3405 0.3202 0.3202 0.3425 0.3425 0.1559 0.1559
0.1465 0.0867 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.74990170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.20105253
PAW double counting = 1711.70401352 -1611.51085688
entropy T*S EENTRO = -0.07593161
eigenvalues EBANDS = -526.42039605
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.40668743 eV
energy without entropy = -39.33075582 energy(sigma->0) = -39.38137689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4998272E-01 (-0.4405101E-01)
number of electron 64.0000035 magnetization
augmentation part -0.2979950 magnetization
Broyden mixing:
rms(total) = 0.10445E+01 rms(broyden)= 0.10443E+01
rms(prec ) = 0.14179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4216
1.5862 1.3518 0.3425 0.3425 0.4342 0.4342 0.3181 0.3181 0.2000 0.1579
0.1579 0.1302 0.0858 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.18692290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.10295411
PAW double counting = 1712.02417748 -1611.82705077
entropy T*S EENTRO = -0.17320087
eigenvalues EBANDS = -526.84195996
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.45667015 eV
energy without entropy = -39.28346928 energy(sigma->0) = -39.39893653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7734252E-01 (-0.4861013E-01)
number of electron 64.0000035 magnetization
augmentation part -0.1595371 magnetization
Broyden mixing:
rms(total) = 0.12374E+01 rms(broyden)= 0.12372E+01
rms(prec ) = 0.17305E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4259
1.9604 1.0106 0.5891 0.3421 0.3421 0.3994 0.3994 0.3128 0.3128 0.1580
0.1580 0.1509 0.1233 0.0861 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1291.91155677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00943277
PAW double counting = 1704.71700625 -1604.53625657
entropy T*S EENTRO = -0.08219525
eigenvalues EBANDS = -527.02109081
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.37932763 eV
energy without entropy = -39.29713237 energy(sigma->0) = -39.35192921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) : 0.2050969E+00 (-0.4118734E-01)
number of electron 64.0000025 magnetization
augmentation part -0.2801633 magnetization
Broyden mixing:
rms(total) = 0.97044E+00 rms(broyden)= 0.97014E+00
rms(prec ) = 0.13634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
2.0555 1.1008 0.5343 0.5343 0.3419 0.3419 0.4090 0.3179 0.3179 0.1887
0.1555 0.1555 0.1465 0.1202 0.0860 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.64085397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.01734212
PAW double counting = 1703.08730330 -1602.91415211
entropy T*S EENTRO = -0.19300923
eigenvalues EBANDS = -525.97619358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.17423071 eV
energy without entropy = -38.98122148 energy(sigma->0) = -39.10989430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.8383543E-02 (-0.6238066E-01)
number of electron 64.0000034 magnetization
augmentation part -0.2718207 magnetization
Broyden mixing:
rms(total) = 0.93372E+00 rms(broyden)= 0.93331E+00
rms(prec ) = 0.12847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4262
2.0356 1.3061 0.3417 0.3417 0.4965 0.4965 0.4442 0.3221 0.3221 0.2473
0.1898 0.1556 0.1556 0.1436 0.1173 0.0862 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.21054983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97343908
PAW double counting = 1706.28954707 -1606.11015698
entropy T*S EENTRO = -0.17341907
eigenvalues EBANDS = -526.38004019
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16584717 eV
energy without entropy = -38.99242810 energy(sigma->0) = -39.10804081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) : 0.1005285E+00 (-0.1523273E-01)
number of electron 64.0000029 magnetization
augmentation part -0.3855126 magnetization
Broyden mixing:
rms(total) = 0.64229E+00 rms(broyden)= 0.64219E+00
rms(prec ) = 0.88649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4362
1.9805 1.5593 0.5976 0.4978 0.4978 0.3416 0.3416 0.3584 0.3179 0.3179
0.2140 0.1566 0.1566 0.1364 0.1364 0.0862 0.1115 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.77638220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95257352
PAW double counting = 1704.78175226 -1604.61506392
entropy T*S EENTRO = -0.23313513
eigenvalues EBANDS = -525.62039596
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06531867 eV
energy without entropy = -38.83218355 energy(sigma->0) = -38.98760697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.4300392E-02 (-0.6270358E-01)
number of electron 64.0000015 magnetization
augmentation part -0.6216157 magnetization
Broyden mixing:
rms(total) = 0.70730E+00 rms(broyden)= 0.70631E+00
rms(prec ) = 0.96986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.0124 1.7064 0.6498 0.6498 0.3417 0.3417 0.4001 0.4001 0.3175 0.3175
0.2190 0.1571 0.1571 0.1386 0.1386 0.1378 0.1185 0.0861 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1293.34870510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92888156
PAW double counting = 1701.62908535 -1601.47569384
entropy T*S EENTRO = -0.32528996
eigenvalues EBANDS = -524.92322983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06961907 eV
energy without entropy = -38.74432911 energy(sigma->0) = -38.96118908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) : 0.2203461E-02 (-0.3573016E-02)
number of electron 64.0000016 magnetization
augmentation part -0.5815968 magnetization
Broyden mixing:
rms(total) = 0.65738E+00 rms(broyden)= 0.65730E+00
rms(prec ) = 0.89886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4404
2.1441 1.6091 0.7475 0.7475 0.3418 0.3418 0.3174 0.3174 0.3606 0.3606
0.2341 0.2341 0.2303 0.1555 0.1555 0.1458 0.0861 0.1228 0.1126 0.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.95142631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88500976
PAW double counting = 1700.19530164 -1600.03783533
entropy T*S EENTRO = -0.31500968
eigenvalues EBANDS = -525.28878844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06741561 eV
energy without entropy = -38.75240593 energy(sigma->0) = -38.96241238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1252510E-01 (-0.2612351E-02)
number of electron 64.0000019 magnetization
augmentation part -0.5092458 magnetization
Broyden mixing:
rms(total) = 0.66577E+00 rms(broyden)= 0.66572E+00
rms(prec ) = 0.92197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
2.1871 1.7895 0.8157 0.8157 0.3418 0.3418 0.4229 0.3198 0.3198 0.3357
0.3357 0.3056 0.2188 0.1557 0.1557 0.0436 0.0861 0.1430 0.1357 0.1117
0.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.53912214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85031736
PAW double counting = 1698.85934357 -1598.69429723
entropy T*S EENTRO = -0.30806406
eigenvalues EBANDS = -525.69345095
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07994070 eV
energy without entropy = -38.77187664 energy(sigma->0) = -38.97725268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) : 0.2667912E-01 (-0.6560990E-02)
number of electron 64.0000015 magnetization
augmentation part -0.6576747 magnetization
Broyden mixing:
rms(total) = 0.61438E+00 rms(broyden)= 0.61425E+00
rms(prec ) = 0.83152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4791
2.0792 2.0792 1.0016 1.0016 0.3417 0.3417 0.4640 0.4640 0.3934 0.3934
0.3179 0.3179 0.1989 0.1989 0.1555 0.1555 0.1506 0.0436 0.1345 0.0861
0.1147 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.90448564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84351760
PAW double counting = 1698.94552697 -1598.78064571
entropy T*S EENTRO = -0.34556762
eigenvalues EBANDS = -525.25693994
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05326158 eV
energy without entropy = -38.70769397 energy(sigma->0) = -38.93807238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.5390319E-02 (-0.2760920E-01)
number of electron 64.0000026 magnetization
augmentation part -0.5625349 magnetization
Broyden mixing:
rms(total) = 0.45666E+00 rms(broyden)= 0.45533E+00
rms(prec ) = 0.62651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4844
2.3839 1.9776 1.0746 1.0746 0.5853 0.3417 0.3417 0.4000 0.3836 0.3836
0.3180 0.3180 0.2257 0.2257 0.1558 0.1558 0.0436 0.1504 0.1504 0.1408
0.0861 0.1148 0.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.74150668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.80646258
PAW double counting = 1700.54513462 -1600.37002915
entropy T*S EENTRO = -0.28079903
eigenvalues EBANDS = -525.46324700
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05865190 eV
energy without entropy = -38.77785288 energy(sigma->0) = -38.96505223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3889666E-01 (-0.3939769E-02)
number of electron 64.0000027 magnetization
augmentation part -0.6057291 magnetization
Broyden mixing:
rms(total) = 0.63366E+00 rms(broyden)= 0.63349E+00
rms(prec ) = 0.87272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
2.5272 1.6008 1.6008 0.8130 0.8130 0.3417 0.3417 0.4415 0.4415 0.4339
0.4339 0.3184 0.3184 0.2225 0.1556 0.1556 0.1801 0.1801 0.0436 0.1511
0.0861 0.1360 0.1146 0.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.79840646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77739690
PAW double counting = 1700.89187632 -1600.71158681
entropy T*S EENTRO = -0.26891915
eigenvalues EBANDS = -525.43324212
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09754857 eV
energy without entropy = -38.82862942 energy(sigma->0) = -39.00790885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.6005991E-01 (-0.6899462E-02)
number of electron 64.0000025 magnetization
augmentation part -0.5481571 magnetization
Broyden mixing:
rms(total) = 0.18898E+00 rms(broyden)= 0.18837E+00
rms(prec ) = 0.25704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5030
2.4017 2.4017 1.0334 0.8698 0.8698 0.6173 0.3417 0.3417 0.4327 0.4327
0.3186 0.3186 0.3336 0.3336 0.1556 0.1556 0.1968 0.1899 0.1899 0.0436
0.1518 0.0861 0.1362 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.38918293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76631035
PAW double counting = 1699.57838886 -1599.39363150
entropy T*S EENTRO = -0.30762367
eigenvalues EBANDS = -525.73708251
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03748865 eV
energy without entropy = -38.72986498 energy(sigma->0) = -38.93494743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1963162E-01 (-0.6825051E-03)
number of electron 64.0000026 magnetization
augmentation part -0.5279690 magnetization
Broyden mixing:
rms(total) = 0.27744E+00 rms(broyden)= 0.27743E+00
rms(prec ) = 0.37886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5272
2.8660 2.2168 1.2441 0.8977 0.8977 0.6025 0.6025 0.3417 0.3417 0.4151
0.4151 0.3185 0.3185 0.3566 0.3566 0.1556 0.1556 0.1977 0.1839 0.1839
0.0436 0.1508 0.0861 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.33510606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74738611
PAW double counting = 1699.80113490 -1599.61830190
entropy T*S EENTRO = -0.29446286
eigenvalues EBANDS = -525.80310322
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05712028 eV
energy without entropy = -38.76265742 energy(sigma->0) = -38.95896599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1789114E-02 (-0.8655092E-02)
number of electron 64.0000021 magnetization
augmentation part -0.6113597 magnetization
Broyden mixing:
rms(total) = 0.20103E+00 rms(broyden)= 0.20049E+00
rms(prec ) = 0.27334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
2.8554 2.2345 1.3319 1.0021 1.0021 0.6919 0.6919 0.3417 0.3417 0.4406
0.4406 0.3185 0.3185 0.3850 0.3850 0.3132 0.1556 0.1556 0.2001 0.1810
0.1810 0.0436 0.1507 0.0861 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.49240837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75113827
PAW double counting = 1699.18861571 -1599.00873959
entropy T*S EENTRO = -0.33762105
eigenvalues EBANDS = -525.60164889
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05533116 eV
energy without entropy = -38.71771011 energy(sigma->0) = -38.94279081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) :-0.4827158E-02 (-0.3084232E-02)
number of electron 64.0000024 magnetization
augmentation part -0.5778438 magnetization
Broyden mixing:
rms(total) = 0.16356E+00 rms(broyden)= 0.16336E+00
rms(prec ) = 0.22692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5854
3.3058 2.3870 1.7855 1.0471 0.9275 0.9275 0.7195 0.3417 0.3417 0.4566
0.4566 0.4714 0.3185 0.3185 0.3810 0.3810 0.3112 0.1556 0.1556 0.2006
0.1810 0.1810 0.0436 0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.47351841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74770023
PAW double counting = 1700.46529511 -1600.28446291
entropy T*S EENTRO = -0.31414911
eigenvalues EBANDS = -525.64635598
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06015832 eV
energy without entropy = -38.74600921 energy(sigma->0) = -38.95544195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) : 0.1150674E-02 (-0.5335807E-03)
number of electron 64.0000025 magnetization
augmentation part -0.5461842 magnetization
Broyden mixing:
rms(total) = 0.16257E+00 rms(broyden)= 0.16254E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
3.7899 2.3370 1.7537 1.3905 0.9434 0.9434 0.6282 0.6282 0.3417 0.3417
0.4592 0.4592 0.4013 0.4013 0.3185 0.3185 0.3346 0.3346 0.1556 0.1556
0.2000 0.1813 0.1813 0.0436 0.1507 0.0861 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.35325391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74023525
PAW double counting = 1700.72146483 -1600.53956926
entropy T*S EENTRO = -0.30788989
eigenvalues EBANDS = -525.76532741
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05900765 eV
energy without entropy = -38.75111775 energy(sigma->0) = -38.95637768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1526247E-02 (-0.1158077E-02)
number of electron 64.0000023 magnetization
augmentation part -0.5357980 magnetization
Broyden mixing:
rms(total) = 0.70220E-01 rms(broyden)= 0.69860E-01
rms(prec ) = 0.98462E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
3.8774 2.3072 2.0997 1.2134 1.2134 0.7893 0.7893 0.5866 0.5866 0.3417
0.3417 0.4468 0.4468 0.4359 0.4359 0.3185 0.3185 0.3371 0.3371 0.1556
0.1556 0.2001 0.1813 0.1813 0.0436 0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.25475625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73561364
PAW double counting = 1700.25827900 -1600.07699216
entropy T*S EENTRO = -0.31783450
eigenvalues EBANDS = -525.84712388
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05748140 eV
energy without entropy = -38.73964690 energy(sigma->0) = -38.95153657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) :-0.1564454E-02 (-0.4360276E-03)
number of electron 64.0000023 magnetization
augmentation part -0.5712899 magnetization
Broyden mixing:
rms(total) = 0.52633E-01 rms(broyden)= 0.52562E-01
rms(prec ) = 0.71584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
4.1750 2.5609 1.8608 1.2764 1.2764 0.9121 0.9121 0.3417 0.3417 0.5618
0.5618 0.4663 0.4663 0.4373 0.4373 0.3185 0.3185 0.3419 0.3419 0.3255
0.1556 0.1556 0.2001 0.1812 0.1812 0.0436 0.0861 0.1507 0.1361 0.1146
0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.40717621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74295508
PAW double counting = 1700.83446770 -1600.65447309
entropy T*S EENTRO = -0.32581291
eigenvalues EBANDS = -525.69433917
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05904585 eV
energy without entropy = -38.73323294 energy(sigma->0) = -38.95044155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8551684E-05 (-0.3450914E-04)
number of electron 64.0000023 magnetization
augmentation part -0.5656840 magnetization
Broyden mixing:
rms(total) = 0.29210E-01 rms(broyden)= 0.29206E-01
rms(prec ) = 0.39658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
4.4773 2.8271 1.9409 1.3109 1.3109 1.0292 0.7775 0.7775 0.6150 0.5598
0.5598 0.3417 0.3417 0.4396 0.4396 0.3185 0.3185 0.3874 0.3874 0.3452
0.3452 0.1556 0.1556 0.2001 0.1812 0.1812 0.0436 0.0861 0.1507 0.1361
0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.40010435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74283621
PAW double counting = 1701.04229948 -1600.86222877
entropy T*S EENTRO = -0.32320171
eigenvalues EBANDS = -525.70398802
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05905441 eV
energy without entropy = -38.73585270 energy(sigma->0) = -38.95132050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1654001E-03 (-0.4785098E-04)
number of electron 64.0000023 magnetization
augmentation part -0.5548852 magnetization
Broyden mixing:
rms(total) = 0.27407E-01 rms(broyden)= 0.27386E-01
rms(prec ) = 0.37893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
4.6598 2.8565 1.9645 1.3443 1.3443 1.1862 0.7990 0.7990 0.3417 0.3417
0.5525 0.5525 0.5431 0.5431 0.4339 0.4339 0.3185 0.3185 0.3878 0.3878
0.3448 0.3448 0.1556 0.1556 0.2001 0.1812 0.1812 0.0436 0.0861 0.1507
0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.36151644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74093395
PAW double counting = 1701.06134486 -1600.88052437
entropy T*S EENTRO = -0.32103794
eigenvalues EBANDS = -525.74375263
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05921981 eV
energy without entropy = -38.73818187 energy(sigma->0) = -38.95220716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.7849010E-04 (-0.9956930E-04)
number of electron 64.0000024 magnetization
augmentation part -0.5473385 magnetization
Broyden mixing:
rms(total) = 0.33034E-01 rms(broyden)= 0.32991E-01
rms(prec ) = 0.44880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
4.9285 3.0944 2.0009 2.0009 1.1549 1.1549 0.8392 0.8392 0.6894 0.6894
0.3417 0.3417 0.5428 0.5428 0.4433 0.4433 0.3185 0.3185 0.4110 0.4110
0.3470 0.3470 0.3491 0.1556 0.1556 0.2001 0.1812 0.1812 0.0436 0.0861
0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.34927531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74022007
PAW double counting = 1701.14263034 -1600.96129981
entropy T*S EENTRO = -0.31726747
eigenvalues EBANDS = -525.75963887
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05929830 eV
energy without entropy = -38.74203082 energy(sigma->0) = -38.95354247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 350
total energy-change (2. order) : 0.3813974E-04 (-0.4753642E-04)
number of electron 64.0000023 magnetization
augmentation part -0.5557803 magnetization
Broyden mixing:
rms(total) = 0.23200E-02 rms(broyden)= 0.22127E-02
rms(prec ) = 0.31463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
5.0844 3.1236 2.0676 2.0676 1.2500 1.2500 0.8731 0.8731 0.7392 0.7392
0.3417 0.3417 0.5399 0.5399 0.3185 0.3185 0.4497 0.4497 0.4502 0.4502
0.4083 0.3676 0.3498 0.3498 0.1556 0.1556 0.2001 0.1812 0.1812 0.0436
0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.38055201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74216250
PAW double counting = 1701.13394966 -1600.95310179
entropy T*S EENTRO = -0.32047113
eigenvalues EBANDS = -525.72658013
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05926016 eV
energy without entropy = -38.73878903 energy(sigma->0) = -38.95243645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 225
total energy-change (2. order) :-0.5773246E-04 (-0.2006071E-05)
number of electron 64.0000023 magnetization
augmentation part -0.5572963 magnetization
Broyden mixing:
rms(total) = 0.47251E-02 rms(broyden)= 0.47152E-02
rms(prec ) = 0.64217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
5.1245 3.1256 2.3060 2.0921 1.1977 1.1977 1.0514 1.0514 0.7459 0.7459
0.3417 0.3417 0.5502 0.5502 0.5749 0.5749 0.4440 0.4440 0.3185 0.3185
0.4181 0.4181 0.3615 0.3487 0.3487 0.1556 0.1556 0.2001 0.1812 0.1812
0.0436 0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.38669089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74252107
PAW double counting = 1701.10666095 -1600.92587865
entropy T*S EENTRO = -0.32096655
eigenvalues EBANDS = -525.72029658
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05931789 eV
energy without entropy = -38.73835134 energy(sigma->0) = -38.95232904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1563034E-04 (-0.3734351E-05)
number of electron 64.0000023 magnetization
augmentation part -0.5551350 magnetization
Broyden mixing:
rms(total) = 0.49438E-02 rms(broyden)= 0.49383E-02
rms(prec ) = 0.67398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
5.3349 3.1750 3.0354 1.9119 1.5304 1.1777 1.1777 0.8684 0.8684 0.7721
0.7721 0.3417 0.3417 0.5473 0.5473 0.5081 0.4811 0.4811 0.4470 0.4470
0.3185 0.3185 0.4172 0.3657 0.3494 0.3494 0.1556 0.1556 0.2001 0.1812
0.1812 0.0436 0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.37951005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74190098
PAW double counting = 1701.07212920 -1600.89115077
entropy T*S EENTRO = -0.32018048
eigenvalues EBANDS = -525.72785515
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05933352 eV
energy without entropy = -38.73915304 energy(sigma->0) = -38.95260669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.1307812E-04 (-0.4000287E-05)
number of electron 64.0000023 magnetization
augmentation part -0.5584234 magnetization
Broyden mixing:
rms(total) = 0.49576E-02 rms(broyden)= 0.49525E-02
rms(prec ) = 0.69841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7857
5.6191 3.7115 2.6982 1.8919 1.8919 1.1385 1.1385 0.9452 0.9452 0.7269
0.7269 0.3417 0.3417 0.6396 0.6396 0.5442 0.5442 0.4466 0.4466 0.3185
0.3185 0.4361 0.4361 0.3858 0.3708 0.3495 0.3495 0.1556 0.1556 0.2001
0.1812 0.1812 0.0436 0.0861 0.1507 0.1361 0.1146 0.1071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.39110666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74219515
PAW double counting = 1701.04618040 -1600.86527711
entropy T*S EENTRO = -0.32103908
eigenvalues EBANDS = -525.71563205
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05934660 eV
energy without entropy = -38.73830752 energy(sigma->0) = -38.95233357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 209
total energy-change (2. order) :-0.7327367E-06 (-0.8437866E-06)
number of electron 64.0000023 magnetization
augmentation part -0.5584234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.20065868
-Hartree energ DENC = -1292.38837477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74221350
PAW double counting = 1701.03409950 -1600.85317277
entropy T*S EENTRO = -0.32082879
eigenvalues EBANDS = -525.71861676
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05934733 eV
energy without entropy = -38.73851854 energy(sigma->0) = -38.95240440
--------------------------------------------------------------------------------------------------------
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 -73.8429 2 -74.0323 3 -74.1491 4 -96.2352 5 -95.8690
6 -96.0850 7 -95.5581 8 -94.7954 9 -95.7369 10 -79.0093
11 -39.8974 12 -40.6887 13 -39.8692 14 -40.7873 15 -40.0292
16 -40.3437 17 -40.3535 18 -40.8565 19 -40.3644 20 -42.8878
21 -40.7748 22 -40.9471 23 -40.9435 24 -40.3255 25 -41.0081
26 -40.7537 27 -41.0348 28 -40.6224 29 -41.0144
E-fermi : -4.8668 XC(G=0): -3.1477 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7483 2.00000
2 -16.5872 2.00000
3 -16.3706 2.00000
4 -16.3474 2.00000
5 -12.9926 2.00000
6 -11.7476 2.00000
7 -11.6447 2.00000
8 -11.5806 2.00000
9 -11.5444 2.00000
10 -10.9924 2.00000
11 -7.2859 2.00000
12 -7.1888 2.00000
13 -6.5782 2.00000
14 -6.5105 2.00000
15 -6.4248 2.00000
16 -6.3461 2.00000
17 -5.9792 2.00000
18 -5.6983 2.00000
19 -5.5798 2.00001
20 -5.4117 2.00080
21 -5.3351 2.00456
22 -5.2236 2.03011
23 -5.1554 2.06019
24 -5.0679 2.05134
25 -5.0450 2.01970
26 -5.0017 1.90149
27 -4.9851 1.83238
28 -4.9669 1.74063
29 -4.9320 1.52053
30 -4.9179 1.41714
31 -4.8929 1.21911
32 -4.8874 1.17299
33 -4.8566 0.91343
34 -4.8448 0.81510
35 -4.8289 0.68560
36 -4.8055 0.50754
37 -4.7713 0.28496
38 -4.7486 0.16824
39 -4.6516 -0.06263
40 -4.6175 -0.07077
41 -4.5493 -0.04731
42 -4.4359 -0.00940
43 -4.3273 -0.00092
44 -4.2468 -0.00011
45 -4.1819 -0.00001
46 -4.0774 -0.00000
47 -3.9529 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7482 2.00000
2 -16.5872 2.00000
3 -16.3706 2.00000
4 -16.3474 2.00000
5 -12.9925 2.00000
6 -11.7476 2.00000
7 -11.6448 2.00000
8 -11.5807 2.00000
9 -11.5443 2.00000
10 -10.9924 2.00000
11 -7.2868 2.00000
12 -7.1890 2.00000
13 -6.5787 2.00000
14 -6.5083 2.00000
15 -6.4268 2.00000
16 -6.3439 2.00000
17 -5.9825 2.00000
18 -5.6928 2.00000
19 -5.5855 2.00000
20 -5.4008 2.00105
21 -5.3535 2.00310
22 -5.2007 2.03978
23 -5.1567 2.05965
24 -5.0699 2.05336
25 -5.0418 2.01362
26 -4.9966 1.88176
27 -4.9902 1.85491
28 -4.9522 1.65499
29 -4.9157 1.40052
30 -4.9108 1.36283
31 -4.9006 1.28140
32 -4.8689 1.01806
33 -4.8647 0.98200
34 -4.8566 0.91340
35 -4.8289 0.68593
36 -4.8064 0.51348
37 -4.7703 0.27935
38 -4.7517 0.18263
39 -4.6741 -0.04188
40 -4.6301 -0.07036
41 -4.5691 -0.05631
42 -4.4326 -0.00885
43 -4.3274 -0.00092
44 -4.2439 -0.00010
45 -4.1768 -0.00001
46 -4.0799 -0.00000
47 -3.9635 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7482 2.00000
2 -16.5872 2.00000
3 -16.3706 2.00000
4 -16.3474 2.00000
5 -12.9925 2.00000
6 -11.7474 2.00000
7 -11.6449 2.00000
8 -11.5807 2.00000
9 -11.5444 2.00000
10 -10.9923 2.00000
11 -7.2858 2.00000
12 -7.1889 2.00000
13 -6.5775 2.00000
14 -6.5107 2.00000
15 -6.4247 2.00000
16 -6.3455 2.00000
17 -5.9790 2.00000
18 -5.6994 2.00000
19 -5.5803 2.00001
20 -5.4123 2.00079
21 -5.3357 2.00451
22 -5.2038 2.03841
23 -5.1283 2.06904
24 -5.0990 2.06956
25 -5.0661 2.04951
26 -5.0225 1.96858
27 -4.9796 1.80660
28 -4.9472 1.62344
29 -4.9376 1.55985
30 -4.9295 1.50267
31 -4.9045 1.31318
32 -4.8769 1.08503
33 -4.8512 0.86831
34 -4.8364 0.74620
35 -4.8269 0.66956
36 -4.7864 0.37697
37 -4.7667 0.25900
38 -4.7530 0.18881
39 -4.6496 -0.06378
40 -4.6188 -0.07084
41 -4.5553 -0.05005
42 -4.4377 -0.00971
43 -4.3301 -0.00098
44 -4.2472 -0.00011
45 -4.1828 -0.00001
46 -4.0803 -0.00000
47 -3.9628 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7481 2.00000
2 -16.5871 2.00000
3 -16.3706 2.00000
4 -16.3474 2.00000
5 -12.9925 2.00000
6 -11.7474 2.00000
7 -11.6449 2.00000
8 -11.5807 2.00000
9 -11.5443 2.00000
10 -10.9923 2.00000
11 -7.2866 2.00000
12 -7.1890 2.00000
13 -6.5780 2.00000
14 -6.5085 2.00000
15 -6.4267 2.00000
16 -6.3435 2.00000
17 -5.9823 2.00000
18 -5.6936 2.00000
19 -5.5860 2.00000
20 -5.3997 2.00108
21 -5.3537 2.00309
22 -5.1626 2.05717
23 -5.1540 2.06078
24 -5.1041 2.07044
25 -5.0688 2.05231
26 -5.0182 1.95645
27 -4.9607 1.70574
28 -4.9500 1.64078
29 -4.9183 1.42016
30 -4.9142 1.38891
31 -4.8990 1.26885
32 -4.8760 1.07795
33 -4.8595 0.93848
34 -4.8478 0.84029
35 -4.8236 0.64376
36 -4.8004 0.47108
37 -4.7629 0.23878
38 -4.7520 0.18390
39 -4.6726 -0.04368
40 -4.6309 -0.07025
41 -4.5744 -0.05863
42 -4.4334 -0.00899
43 -4.3304 -0.00099
44 -4.2440 -0.00010
45 -4.1776 -0.00001
46 -4.0839 -0.00000
47 -3.9538 -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 0.000 -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 -10.202 0.003 0.002
0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008
0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.175
0.000 0.001 -10.202 0.003 0.002 -13.504 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.012
0.000 0.000 0.002 0.008 -10.175 0.003 0.012 -13.463
total augmentation occupancy for first ion, spin component: 1
2.805 -0.461 -0.070 0.242 -0.002 0.012 -0.033 -0.001
-0.461 0.187 0.090 -0.320 0.006 -0.011 0.032 -0.001
-0.070 0.090 1.094 -0.041 0.062 -0.048 0.027 -0.023
0.242 -0.320 -0.041 1.179 0.028 0.027 -0.091 0.009
-0.002 0.006 0.062 0.028 1.287 -0.023 0.009 -0.060
0.012 -0.011 -0.048 0.027 -0.023 0.003 -0.003 0.002
-0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001
-0.001 -0.001 -0.023 0.009 -0.060 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 -229.82433 91.07742 -321.45584 6.12104 -54.82353 6.39044
Hartree 362.15958 654.52283 275.32632 -3.56499 -55.38668 -3.60891
E(xc) -195.13479 -195.32852 -195.10970 -0.09926 -0.33472 -0.04247
Local -766.19261 -1374.30146 -584.00148 -8.09196 108.69361 -7.99114
n-local 165.67323 171.93432 164.21133 3.14795 4.63821 1.39899
augment -33.36935 -34.13018 -32.89999 -0.62866 -0.51390 -0.15575
Kinetic 664.84965 655.62154 661.18234 7.49915 4.32331 4.84746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.3693303 -25.1347639 -27.2777295 4.3832676 6.5963010 0.8386273
in kB -19.5594181 -18.6436801 -20.2332222 3.2512833 4.8927981 0.6220508
external PRESSURE = -19.4787735 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
-----------------------------------------------------------------------------------------------
0.151E+02 0.347E+01 0.196E+02 -.145E+02 -.106E+01 -.284E+02 -.609E-01 -.362E+01 0.136E+02 -.287E-02 -.200E-02 -.197E-02
0.174E+02 0.209E+02 -.232E+02 -.155E+02 -.234E+02 0.256E+02 -.295E+01 0.402E+01 -.354E+01 0.271E-02 -.847E-03 -.255E-02
-.176E+02 -.135E+02 0.830E+01 0.171E+02 0.144E+02 -.792E+01 0.118E+01 -.165E+01 -.747E+00 -.802E-02 0.701E-03 -.730E-04
0.664E+00 -.146E+02 -.245E+02 -.347E-02 0.152E+02 0.264E+02 -.124E+01 -.981E+00 -.312E+01 -.169E-02 0.471E-02 -.434E-02
-.266E+02 0.468E+01 0.222E+02 0.228E+02 -.684E+01 -.205E+02 0.512E+01 0.311E+01 -.281E+01 -.531E-02 0.398E-02 -.310E-02
-.235E+02 -.406E+01 -.166E+02 0.250E+02 0.476E+01 0.174E+02 -.229E+01 -.108E+01 -.112E+01 -.122E-02 0.790E-03 -.178E-03
-.297E+02 0.167E+01 -.443E+02 0.302E+02 -.225E+01 0.475E+02 -.173E+01 0.694E+00 -.535E+01 -.698E-02 -.161E-02 -.138E-02
0.373E+02 0.256E+02 0.165E+02 -.393E+02 -.288E+02 -.134E+02 -.165E+01 -.298E+01 -.786E+01 0.450E-02 -.147E-03 -.106E-02
0.207E+02 -.959E+01 0.193E+02 -.234E+02 0.122E+02 -.181E+02 0.460E+01 -.465E+01 -.212E+01 0.231E-02 -.719E-02 0.259E-02
-.700E+01 0.752E+01 0.245E+02 0.759E+01 -.762E+01 -.246E+02 -.809E+00 0.214E+00 0.194E+00 -.234E-02 0.329E-03 0.846E-03
-.259E+01 0.466E+01 0.105E+02 0.220E+01 -.415E+01 -.102E+02 -.823E+00 0.132E+01 0.231E+00 0.145E-02 -.552E-02 0.263E-02
-.317E+01 -.165E+01 0.269E+01 0.312E+01 0.159E+01 -.260E+01 0.275E-02 0.142E-01 -.762E-02 -.376E-03 -.280E-03 0.519E-03
-.136E+02 -.309E+01 0.128E+02 0.129E+02 0.262E+01 -.121E+02 -.944E+00 -.660E+00 0.797E+00 -.147E-02 0.146E-02 -.428E-03
0.979E+01 -.343E+01 -.911E+01 -.990E+01 0.265E+01 0.856E+01 0.771E-02 -.694E-01 -.149E+00 0.151E-02 -.121E-02 -.136E-03
-.192E+01 0.412E+00 -.679E+00 0.179E+01 -.398E+00 0.100E+01 -.364E-01 0.442E-01 0.793E-01 -.849E-03 -.810E-03 -.719E-04
-.863E+01 -.117E+01 0.404E+01 0.834E+01 0.127E+01 -.405E+01 -.862E-01 0.109E+00 0.236E-01 -.181E-02 -.197E-02 0.689E-03
-.418E+01 -.612E+00 -.439E+01 0.448E+01 0.723E+00 0.437E+01 0.304E-01 -.211E-01 0.295E-01 -.180E-02 -.911E-04 -.142E-02
0.357E+01 0.192E+01 -.390E+01 -.338E+01 -.162E+01 0.380E+01 0.992E-02 0.651E-01 -.564E-02 0.155E-02 -.345E-03 -.211E-03
0.739E+01 -.154E+01 0.456E+01 -.682E+01 0.161E+01 -.380E+01 0.774E-01 -.651E-01 0.237E+00 0.278E-02 0.219E-02 -.202E-02
-.202E+01 -.178E+02 -.122E+02 0.736E+01 0.281E+02 0.180E+02 -.185E+01 -.376E+01 -.236E+01 0.131E-02 0.723E-04 -.552E-03
-.799E+00 -.401E+01 0.165E+01 0.871E+00 0.349E+01 -.189E+01 0.819E-01 -.144E+00 0.288E-01 0.535E-03 0.396E-03 -.242E-03
0.352E+01 -.317E+01 0.121E+02 -.338E+01 0.259E+01 -.114E+02 0.690E-01 -.140E+00 0.303E+00 0.117E-02 0.393E-03 -.276E-03
0.125E+02 0.119E+02 -.208E+02 -.116E+02 -.105E+02 0.187E+02 0.467E+00 0.563E+00 -.670E+00 -.711E-03 -.174E-02 -.188E-03
0.726E+01 -.306E+01 -.692E+01 -.697E+01 0.307E+01 0.689E+01 0.474E-01 -.794E-01 -.107E-01 0.141E-02 0.877E-03 -.162E-03
0.150E+02 -.314E+01 0.829E+01 -.143E+02 0.238E+01 -.678E+01 0.166E+00 -.131E+00 0.272E+00 0.240E-02 -.246E-02 0.132E-02
-.413E+01 -.213E+01 -.937E+00 0.375E+01 0.405E+00 0.101E+01 -.120E+00 -.304E+00 0.213E-01 0.174E-04 -.106E-02 -.626E-03
-.313E+01 0.429E+01 -.261E+01 0.326E+01 -.273E+01 0.263E+01 0.572E-01 0.357E+00 0.148E-01 -.420E-03 -.423E-03 -.735E-03
0.398E+01 0.382E+01 0.918E+01 -.433E+01 -.293E+01 -.889E+01 -.344E-01 0.134E+00 0.886E-01 0.894E-03 0.182E-03 -.145E-03
-.279E+01 0.533E+01 0.773E+01 0.265E+01 -.464E+01 -.724E+01 -.271E-01 0.543E-01 0.450E-01 -.147E-03 0.293E-03 0.117E-03
-----------------------------------------------------------------------------------------------
0.276E+01 0.965E+01 0.139E+02 -.933E-14 0.622E-14 -.355E-14 -.274E+01 -.963E+01 -.139E+02 -.115E-01 -.113E-01 -.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15933 11.77267 7.69916 0.517033 -1.215308 4.765657
14.40875 7.87059 9.37662 -1.062670 1.492891 -1.108364
7.12974 4.97715 5.22154 0.578463 -0.713382 -0.362859
1.29569 3.76739 9.25456 -0.580339 -0.364376 -1.223274
3.78906 0.73139 5.89775 1.384699 0.949826 -1.011388
6.51745 1.44381 10.03743 -0.769847 -0.372349 -0.338668
2.85704 0.13382 9.80188 -1.269814 0.117557 -2.179319
11.94486 1.40128 7.02410 -3.718863 -6.162283 -4.689924
0.41464 9.12461 3.96939 1.919458 -2.029300 -0.861531
2.17787 5.30826 4.67720 -0.225125 0.110117 0.069343
1.37190 7.50202 3.66364 -1.215700 1.826174 0.514650
7.61551 7.86784 2.11345 -0.054692 -0.042358 0.086712
5.13459 1.61794 4.78143 -1.624783 -1.125778 1.465813
12.64200 10.75209 9.75342 -0.100066 -0.845593 -0.696926
1.71122 9.66488 0.70545 -0.163178 0.057365 0.400959
4.11941 8.93046 4.06447 -0.379922 0.210933 0.015770
4.48043 6.61474 8.84756 0.324086 0.089405 0.011005
10.09524 9.09487 9.99846 0.206450 0.369559 -0.108352
14.95497 3.80496 6.43335 0.653873 0.005737 0.999248
12.44515 2.37900 7.61944 3.492055 6.482557 3.445900
10.01831 3.78296 5.57659 0.154373 -0.657094 -0.209994
11.74172 2.20120 4.43725 0.206454 -0.728703 0.991251
0.45295 10.87963 9.02296 1.385841 1.869199 -2.753108
12.28569 4.22271 9.34641 0.328781 -0.073202 -0.048868
13.29428 9.36730 8.26344 0.873987 -0.899701 1.781639
7.44433 9.76783 8.87466 -0.493524 -2.033465 0.094522
6.86166 7.91746 8.83909 0.182607 1.909856 0.035100
12.78158 0.12147 4.20258 -0.384057 1.023501 0.378453
8.33393 2.46880 3.77366 -0.165578 0.748217 0.536553
-----------------------------------------------------------------------------------
total drift: 0.008004 0.005307 -0.013262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0593473300 eV
energy without entropy= -38.7385185385 energy(sigma->0) = -38.95240440
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.595 0.001 2.719
2 1.137 1.566 0.000 2.704
3 1.142 1.559 0.000 2.700
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.469 0.000 1.417
7 0.938 0.446 0.004 1.389
8 0.922 0.658 0.058 1.639
9 0.939 0.460 0.009 1.407
10 1.324 2.523 0.000 3.847
11 0.111 0.000 0.000 0.112
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 0.100 0.000 0.000 0.100
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 0.188 0.001 0.000 0.190
21 0.093 0.000 0.000 0.093
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 0.08 22.54
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. 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): 40.773
User time (sec): 38.867
System time (sec): 1.906
Elapsed time (sec): 40.889
Maximum memory used (kb): 1240104.
Average memory used (kb): N/A
Minor page faults: 226979
Major page faults: 0
Voluntary context switches: 525