./iterations/neb1_max2_image01_iter143_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 23:55:05
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 0.087 0.314 0.771-
5 0.253 0.061 0.491-
6 0.435 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 0.146 0.442 0.390-
11 0.092 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 0.555 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)
0.077350020 0.981029870 0.641591070
0.960522310 0.655924680 0.781424010
0.475070390 0.415063900 0.435127930
0.086593980 0.313814020 0.771051410
0.252650250 0.060918800 0.491479710
0.434542960 0.120276510 0.836437180
0.190293240 0.011273390 0.816853260
0.796276330 0.116796930 0.585341850
0.027574690 0.760419150 0.330799350
0.145658780 0.441713190 0.389817780
0.091618580 0.625120260 0.305168730
0.507796030 0.655598090 0.176192590
0.342347510 0.134800450 0.398457310
0.842864850 0.895982710 0.812773470
0.114134000 0.805386080 0.058803300
0.274684670 0.744181740 0.338709930
0.298744330 0.551212080 0.737285680
0.673052260 0.757882690 0.833194680
0.997216930 0.316944710 0.536154260
0.829620880 0.198319180 0.634938680
0.667692750 0.315299840 0.464759910
0.782736250 0.183453850 0.369775370
0.030139840 0.906664790 0.751908380
0.818996250 0.351909370 0.778861100
0.886219520 0.780645980 0.688619630
0.496249630 0.814018350 0.739555690
0.457402960 0.659821990 0.736586020
0.851941830 0.010290380 0.350265980
0.555293570 0.205999530 0.314477800
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)
0.07735002 0.98102987 0.64159107
0.96052231 0.65592468 0.78142401
0.47507039 0.41506390 0.43512793
0.08659398 0.31381402 0.77105141
0.25265025 0.06091880 0.49147971
0.43454296 0.12027651 0.83643718
0.19029324 0.01127339 0.81685326
0.79627633 0.11679693 0.58534185
0.02757469 0.76041915 0.33079935
0.14565878 0.44171319 0.38981778
0.09161858 0.62512026 0.30516873
0.50779603 0.65559809 0.17619259
0.34234751 0.13480045 0.39845731
0.84286485 0.89598271 0.81277347
0.11413400 0.80538608 0.05880330
0.27468467 0.74418174 0.33870993
0.29874433 0.55121208 0.73728568
0.67305226 0.75788269 0.83319468
0.99721693 0.31694471 0.53615426
0.82962088 0.19831918 0.63493868
0.66769275 0.31529984 0.46475991
0.78273625 0.18345385 0.36977537
0.03013984 0.90666479 0.75190838
0.81899625 0.35190937 0.77886110
0.88621952 0.78064598 0.68861963
0.49624963 0.81401835 0.73955569
0.45740296 0.65982199 0.73658602
0.85194183 0.01029038 0.35026598
0.55529357 0.20599953 0.31447780
position of ions in cartesian coordinates (Angst):
1.16025030 11.77235844 7.69909284
14.40783465 7.87109616 9.37708812
7.12605585 4.98076680 5.22153516
1.29890970 3.76576824 9.25261692
3.78975375 0.73102560 5.89775652
6.51814440 1.44331812 10.03724616
2.85439860 0.13528068 9.80223912
11.94414495 1.40156316 7.02410220
0.41362035 9.12502980 3.96959220
2.18488170 5.30055828 4.67781336
1.37427870 7.50144312 3.66202476
7.61694045 7.86717708 2.11431108
5.13521265 1.61760540 4.78148772
12.64297275 10.75179252 9.75328164
1.71201000 9.66463296 0.70563960
4.12027005 8.93018088 4.06451916
4.48116495 6.61454496 8.84742816
10.09578390 9.09459228 9.99833616
14.95825395 3.80333652 6.43385112
12.44431320 2.37983016 7.61926416
10.01539125 3.78359808 5.57711892
11.74104375 2.20144620 4.43730444
0.45209760 10.87997748 9.02290056
12.28494375 4.22291244 9.34633320
13.29329280 9.36775176 8.26343556
7.44374445 9.76822020 8.87466828
6.86104440 7.91786388 8.83903224
12.77912745 0.12348456 4.20319176
8.32940355 2.47199436 3.77373360
--------------------------------------------------------------------------------------------------------
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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. 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 2426
Maximum index for augmentation-charges 4334 (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) : 0.2834160E+03 (-0.1424553E+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 = -460.23123153
-Hartree energ DENC = -1265.49464858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51827287
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00700629
eigenvalues EBANDS = -229.04878029
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.41600030 eV
energy without entropy = 283.40899401 energy(sigma->0) = 283.41366487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2527272E+03 (-0.2445920E+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 = -460.23123153
-Hartree energ DENC = -1265.49464858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51827287
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01012559
eigenvalues EBANDS = -481.75887036
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.68877835 eV
energy without entropy = 30.69890394 energy(sigma->0) = 30.69215355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483472E+02 (-0.6352850E+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 = -460.23123153
-Hartree energ DENC = -1265.49464858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51827287
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04879917
eigenvalues EBANDS = -556.65251038
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.14593691 eV
energy without entropy = -44.19473608 energy(sigma->0) = -44.16220330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1325534E+02 (-0.9955149E+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 = -460.23123153
-Hartree energ DENC = -1265.49464858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51827287
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17240656
eigenvalues EBANDS = -569.68664663
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40127889 eV
energy without entropy = -57.22887233 energy(sigma->0) = -57.34381003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1509167E+01 (-0.1426771E+01)
number of electron 64.0000066 magnetization
augmentation part 0.7939937 magnetization
Broyden mixing:
rms(total) = 0.26207E+01 rms(broyden)= 0.26194E+01
rms(prec ) = 0.37313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1265.49464858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51827287
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15484642
eigenvalues EBANDS = -571.21337413
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91044625 eV
energy without entropy = -58.75559983 energy(sigma->0) = -58.85883077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5806895E+02 (-0.6696282E+02)
number of electron 63.9999984 magnetization
augmentation part -2.1245459 magnetization
Broyden mixing:
rms(total) = 0.47745E+01 rms(broyden)= 0.47718E+01
rms(prec ) = 0.64839E+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 = -460.23123153
-Hartree energ DENC = -1411.36259978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67892218
PAW double counting = 1866.50040739 -1767.25158037
entropy T*S EENTRO = -0.00259073
eigenvalues EBANDS = -490.95671133
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.97939274 eV
energy without entropy = -116.97680201 energy(sigma->0) = -116.97852917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6244492E+02 (-0.6485922E+01)
number of electron 64.0000050 magnetization
augmentation part -1.0480259 magnetization
Broyden mixing:
rms(total) = 0.28162E+01 rms(broyden)= 0.28153E+01
rms(prec ) = 0.38502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2426
0.2426 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1311.31019557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03205970
PAW double counting = 1723.57065957 -1623.60775707
entropy T*S EENTRO = 0.11389244
eigenvalues EBANDS = -524.74789210
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.53447312 eV
energy without entropy = -54.64836557 energy(sigma->0) = -54.57243727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.7418253E+01 (-0.3140645E+01)
number of electron 64.0000049 magnetization
augmentation part -0.8535916 magnetization
Broyden mixing:
rms(total) = 0.24682E+01 rms(broyden)= 0.24679E+01
rms(prec ) = 0.34008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
0.3614 0.2624 0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1306.77269169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76987199
PAW double counting = 1721.26868779 -1621.26769922
entropy T*S EENTRO = 0.01505365
eigenvalues EBANDS = -521.54420229
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.11621988 eV
energy without entropy = -47.13127352 energy(sigma->0) = -47.12123776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.3212824E+01 (-0.5081499E+00)
number of electron 64.0000040 magnetization
augmentation part -1.1451259 magnetization
Broyden mixing:
rms(total) = 0.23508E+01 rms(broyden)= 0.23507E+01
rms(prec ) = 0.32261E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3837
0.4514 0.4514 0.3161 0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1309.25571285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85670231
PAW double counting = 1700.34311860 -1600.38122841
entropy T*S EENTRO = -0.02849329
eigenvalues EBANDS = -515.85254195
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.90339569 eV
energy without entropy = -43.87490240 energy(sigma->0) = -43.89389793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1750373E+01 (-0.9729339E+01)
number of electron 63.9999988 magnetization
augmentation part -0.9415322 magnetization
Broyden mixing:
rms(total) = 0.31211E+01 rms(broyden)= 0.31184E+01
rms(prec ) = 0.42268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3782
0.4918 0.4918 0.3418 0.3418 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1297.13742621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.17913446
PAW double counting = 1621.62130346 -1521.58246955
entropy T*S EENTRO = 0.01469339
eigenvalues EBANDS = -529.16376400
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.65376854 eV
energy without entropy = -45.66846193 energy(sigma->0) = -45.65866634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1999528E+01 (-0.2090924E+01)
number of electron 63.9999995 magnetization
augmentation part -0.8189265 magnetization
Broyden mixing:
rms(total) = 0.34317E+01 rms(broyden)= 0.34313E+01
rms(prec ) = 0.47599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
0.6021 0.6021 0.3323 0.3323 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1286.51640064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.61312147
PAW double counting = 1600.07177197 -1499.87691869
entropy T*S EENTRO = 0.04639276
eigenvalues EBANDS = -541.40602298
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.65329621 eV
energy without entropy = -47.69968897 energy(sigma->0) = -47.66876046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3476151E+01 (-0.4553616E+01)
number of electron 64.0000054 magnetization
augmentation part 0.3044042 magnetization
Broyden mixing:
rms(total) = 0.23078E+01 rms(broyden)= 0.23064E+01
rms(prec ) = 0.32578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
0.8732 0.3327 0.3327 0.3330 0.3330 0.1776 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1281.56221951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18480067
PAW double counting = 1640.59797713 -1540.36291437
entropy T*S EENTRO = -0.00461185
eigenvalues EBANDS = -542.44493728
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.17714531 eV
energy without entropy = -44.17253346 energy(sigma->0) = -44.17560803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.3202946E+01 (-0.1493595E+01)
number of electron 64.0000048 magnetization
augmentation part 0.1928162 magnetization
Broyden mixing:
rms(total) = 0.18520E+01 rms(broyden)= 0.18515E+01
rms(prec ) = 0.26335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3805
1.0850 0.3451 0.3451 0.3313 0.3313 0.2163 0.2163 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1289.47482531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.49544241
PAW double counting = 1668.38953617 -1568.22647317
entropy T*S EENTRO = -0.11300461
eigenvalues EBANDS = -531.45963484
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.97419946 eV
energy without entropy = -40.86119485 energy(sigma->0) = -40.93653126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.4749819E+00 (-0.7494710E+00)
number of electron 63.9999986 magnetization
augmentation part -1.0321565 magnetization
Broyden mixing:
rms(total) = 0.28677E+01 rms(broyden)= 0.28662E+01
rms(prec ) = 0.38684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3641
1.1888 0.3613 0.3613 0.3368 0.3368 0.2682 0.1457 0.1457 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1297.46004066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.84801585
PAW double counting = 1689.37773592 -1589.27387532
entropy T*S EENTRO = 0.07933582
eigenvalues EBANDS = -523.48514911
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.49921759 eV
energy without entropy = -40.57855341 energy(sigma->0) = -40.52566286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.9293512E+00 (-0.3378110E+00)
number of electron 64.0000030 magnetization
augmentation part -0.9869372 magnetization
Broyden mixing:
rms(total) = 0.14411E+01 rms(broyden)= 0.14367E+01
rms(prec ) = 0.20133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3639
1.2833 0.3562 0.3562 0.3728 0.3412 0.3412 0.2021 0.1602 0.1602 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1298.60429295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.86303081
PAW double counting = 1708.01398294 -1607.89955030
entropy T*S EENTRO = -0.14841058
eigenvalues EBANDS = -521.20938619
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.56986638 eV
energy without entropy = -39.42145580 energy(sigma->0) = -39.52039619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.1099636E+00 (-0.5978670E+00)
number of electron 64.0000031 magnetization
augmentation part -0.6741897 magnetization
Broyden mixing:
rms(total) = 0.13807E+01 rms(broyden)= 0.13786E+01
rms(prec ) = 0.19162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3684
1.2714 0.6898 0.3479 0.3479 0.3376 0.2847 0.2847 0.1581 0.1581 0.1225
0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1296.70383177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.59545768
PAW double counting = 1706.66206706 -1606.52947235
entropy T*S EENTRO = -0.12264037
eigenvalues EBANDS = -522.77624294
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.45990279 eV
energy without entropy = -39.33726242 energy(sigma->0) = -39.41902267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.9447634E-01 (-0.3272163E+00)
number of electron 64.0000055 magnetization
augmentation part -0.2807033 magnetization
Broyden mixing:
rms(total) = 0.11949E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.16892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
1.3532 0.8859 0.3480 0.3480 0.3531 0.3102 0.3102 0.1515 0.1515 0.1711
0.1056 0.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1294.47355984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.40110012
PAW double counting = 1708.77065416 -1608.61337914
entropy T*S EENTRO = -0.10898654
eigenvalues EBANDS = -524.75601511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.36542646 eV
energy without entropy = -39.25643992 energy(sigma->0) = -39.32909761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.2567773E+00 (-0.1749221E+00)
number of electron 64.0000054 magnetization
augmentation part -0.4834032 magnetization
Broyden mixing:
rms(total) = 0.14210E+01 rms(broyden)= 0.14200E+01
rms(prec ) = 0.19487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3975
1.6225 0.8246 0.5483 0.3494 0.3494 0.3086 0.3086 0.2264 0.1557 0.1557
0.1619 0.1106 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1293.57863220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.23276230
PAW double counting = 1715.83793542 -1615.66077647
entropy T*S EENTRO = -0.02743645
eigenvalues EBANDS = -525.84081627
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.62220376 eV
energy without entropy = -39.59476731 energy(sigma->0) = -39.61305828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3708881E+00 (-0.8371313E-01)
number of electron 64.0000056 magnetization
augmentation part -0.3406129 magnetization
Broyden mixing:
rms(total) = 0.11209E+01 rms(broyden)= 0.11204E+01
rms(prec ) = 0.15429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4101
1.5313 1.1504 0.5778 0.3512 0.3512 0.3541 0.3101 0.3101 0.1549 0.1549
0.1930 0.1498 0.1076 0.0455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1293.18986301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.14577398
PAW double counting = 1711.72565944 -1611.54259375
entropy T*S EENTRO = -0.13565148
eigenvalues EBANDS = -525.66940071
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25131562 eV
energy without entropy = -39.11566414 energy(sigma->0) = -39.20609846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.4603486E-02 (-0.1723484E+00)
number of electron 64.0000024 magnetization
augmentation part -0.6604819 magnetization
Broyden mixing:
rms(total) = 0.12755E+01 rms(broyden)= 0.12743E+01
rms(prec ) = 0.17971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4261
1.7026 1.5042 0.3507 0.3507 0.4787 0.4787 0.3080 0.3080 0.2095 0.1578
0.1578 0.1468 0.1054 0.0868 0.0456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1294.21721710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.12412882
PAW double counting = 1705.65551640 -1605.49495247
entropy T*S EENTRO = -0.24268685
eigenvalues EBANDS = -524.48626083
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.24671213 eV
energy without entropy = -39.00402528 energy(sigma->0) = -39.16581652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1666696E+00 (-0.3034612E+00)
number of electron 64.0000054 magnetization
augmentation part -0.0944425 magnetization
Broyden mixing:
rms(total) = 0.12958E+01 rms(broyden)= 0.12951E+01
rms(prec ) = 0.18134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
1.8977 1.4007 0.3504 0.3504 0.4871 0.4871 0.3082 0.3082 0.2635 0.1576
0.1576 0.1509 0.1509 0.1149 0.0456 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1291.36497238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95124481
PAW double counting = 1702.55626997 -1602.37147259
entropy T*S EENTRO = -0.07403835
eigenvalues EBANDS = -527.52517314
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.41338178 eV
energy without entropy = -39.33934343 energy(sigma->0) = -39.38870233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) : 0.2457881E+00 (-0.2217321E-01)
number of electron 64.0000053 magnetization
augmentation part -0.2303462 magnetization
Broyden mixing:
rms(total) = 0.98596E+00 rms(broyden)= 0.98582E+00
rms(prec ) = 0.13681E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
2.0107 1.4081 0.5528 0.5528 0.3502 0.3502 0.4309 0.3157 0.3157 0.1571
0.1571 0.1952 0.1595 0.1595 0.1124 0.0456 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.12173103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94762431
PAW double counting = 1703.12874594 -1602.95047807
entropy T*S EENTRO = -0.17051388
eigenvalues EBANDS = -526.41600089
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16759370 eV
energy without entropy = -38.99707982 energy(sigma->0) = -39.11075574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.1252175E+00 (-0.2914386E-01)
number of electron 64.0000045 magnetization
augmentation part -0.4792241 magnetization
Broyden mixing:
rms(total) = 0.58018E+00 rms(broyden)= 0.57964E+00
rms(prec ) = 0.79616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4305
2.0408 1.4373 0.6318 0.6318 0.3502 0.3502 0.3828 0.3159 0.3159 0.1575
0.1575 0.2251 0.2131 0.1553 0.1553 0.1119 0.0456 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1293.06986400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95840993
PAW double counting = 1704.34064902 -1604.17040221
entropy T*S EENTRO = -0.26900334
eigenvalues EBANDS = -525.24692553
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04237622 eV
energy without entropy = -38.77337289 energy(sigma->0) = -38.95270844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.2418815E-01 (-0.7059523E-02)
number of electron 64.0000047 magnetization
augmentation part -0.4258121 magnetization
Broyden mixing:
rms(total) = 0.62170E+00 rms(broyden)= 0.62166E+00
rms(prec ) = 0.85154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4409
2.0457 1.5267 0.7336 0.7336 0.3501 0.3501 0.3890 0.3890 0.3154 0.3154
0.1572 0.1572 0.2204 0.1653 0.1491 0.1491 0.1125 0.0456 0.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.72651565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89905569
PAW double counting = 1703.54442416 -1603.37243039
entropy T*S EENTRO = -0.24575481
eigenvalues EBANDS = -525.58010329
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06656437 eV
energy without entropy = -38.82080957 energy(sigma->0) = -38.98464611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4469451E-02 (-0.6626133E-02)
number of electron 64.0000048 magnetization
augmentation part -0.4026504 magnetization
Broyden mixing:
rms(total) = 0.59122E+00 rms(broyden)= 0.59116E+00
rms(prec ) = 0.80488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4529
1.9152 1.9152 0.7948 0.7948 0.3501 0.3501 0.4557 0.4557 0.3123 0.3123
0.2498 0.1572 0.1572 0.1885 0.1517 0.1517 0.1126 0.1161 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.44084916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85203761
PAW double counting = 1702.29903279 -1602.12481273
entropy T*S EENTRO = -0.25483769
eigenvalues EBANDS = -525.81636454
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07103383 eV
energy without entropy = -38.81619614 energy(sigma->0) = -38.98608793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) : 0.3047188E-01 (-0.3417832E-01)
number of electron 64.0000033 magnetization
augmentation part -0.5686422 magnetization
Broyden mixing:
rms(total) = 0.26911E+00 rms(broyden)= 0.26789E+00
rms(prec ) = 0.36316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.0874 1.7185 0.8113 0.8113 0.3501 0.3501 0.4113 0.4113 0.3755 0.3152
0.3152 0.2215 0.1572 0.1572 0.1610 0.1515 0.1515 0.1120 0.1177 0.0456
0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.73562801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83204631
PAW double counting = 1700.17389149 -1600.00463578
entropy T*S EENTRO = -0.32863178
eigenvalues EBANDS = -525.39236408
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04056195 eV
energy without entropy = -38.71193016 energy(sigma->0) = -38.93101802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 530
total energy-change (2. order) :-0.3731132E-01 (-0.5641242E-02)
number of electron 64.0000026 magnetization
augmentation part -0.6562781 magnetization
Broyden mixing:
rms(total) = 0.67257E+00 rms(broyden)= 0.67232E+00
rms(prec ) = 0.90911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4254
2.0907 1.7298 0.8082 0.8082 0.3501 0.3501 0.4261 0.4261 0.3592 0.3146
0.3146 0.2198 0.1572 0.1572 0.1638 0.1516 0.1516 0.1121 0.1171 0.0456
0.0719 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.84039290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82899844
PAW double counting = 1699.28227671 -1599.11238941
entropy T*S EENTRO = -0.34377719
eigenvalues EBANDS = -525.30734882
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07787327 eV
energy without entropy = -38.73409608 energy(sigma->0) = -38.96328087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) : 0.1881375E-01 (-0.1798460E-03)
number of electron 64.0000026 magnetization
augmentation part -0.6480051 magnetization
Broyden mixing:
rms(total) = 0.62900E+00 rms(broyden)= 0.62900E+00
rms(prec ) = 0.85055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4410
2.0917 1.6835 0.8692 0.8692 0.3501 0.3501 0.4286 0.4286 0.4314 0.4314
0.3091 0.3091 0.1572 0.1572 0.2285 0.2285 0.1672 0.1535 0.1535 0.1127
0.1153 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.83093060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83904132
PAW double counting = 1699.35035642 -1599.17969793
entropy T*S EENTRO = -0.34285405
eigenvalues EBANDS = -525.30973459
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05905952 eV
energy without entropy = -38.71620547 energy(sigma->0) = -38.94477484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3500571E-01 (-0.5053920E-01)
number of electron 64.0000048 magnetization
augmentation part -0.4518326 magnetization
Broyden mixing:
rms(total) = 0.73027E+00 rms(broyden)= 0.72900E+00
rms(prec ) = 0.99454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4824
2.2582 1.8546 0.9829 0.9829 0.8531 0.3501 0.3501 0.4413 0.4413 0.4528
0.4528 0.3095 0.3095 0.1572 0.1572 0.2051 0.2051 0.1616 0.1534 0.1534
0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.34690789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.79893058
PAW double counting = 1701.17486192 -1600.99241866
entropy T*S EENTRO = -0.22038327
eigenvalues EBANDS = -525.92290781
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09406523 eV
energy without entropy = -38.87368196 energy(sigma->0) = -39.02060414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.4223319E-01 (-0.8686140E-02)
number of electron 64.0000041 magnetization
augmentation part -0.5122676 magnetization
Broyden mixing:
rms(total) = 0.32735E+00 rms(broyden)= 0.32728E+00
rms(prec ) = 0.44414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5078
2.5535 2.2135 0.9893 0.9102 0.9102 0.3501 0.3501 0.4459 0.4459 0.4873
0.4873 0.3929 0.3099 0.3099 0.1572 0.1572 0.2049 0.2049 0.1623 0.1535
0.1535 0.1126 0.1150 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.38216984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76620293
PAW double counting = 1699.30765867 -1599.12574466
entropy T*S EENTRO = -0.28841122
eigenvalues EBANDS = -525.74412783
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05183204 eV
energy without entropy = -38.76342082 energy(sigma->0) = -38.95569497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.3173782E-02 (-0.7351411E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5754529 magnetization
Broyden mixing:
rms(total) = 0.11454E+00 rms(broyden)= 0.11359E+00
rms(prec ) = 0.15551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
2.9332 2.2944 1.0316 1.0316 0.7429 0.7429 0.3501 0.3501 0.4586 0.4586
0.5384 0.4021 0.4021 0.3099 0.3099 0.1572 0.1572 0.2052 0.2052 0.1619
0.1535 0.1535 0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.41652941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75437765
PAW double counting = 1698.08739251 -1597.90889763
entropy T*S EENTRO = -0.32884638
eigenvalues EBANDS = -525.65091490
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04865826 eV
energy without entropy = -38.71981188 energy(sigma->0) = -38.93904280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.8631912E-02 (-0.2273633E-02)
number of electron 64.0000038 magnetization
augmentation part -0.5424004 magnetization
Broyden mixing:
rms(total) = 0.12564E+00 rms(broyden)= 0.12552E+00
rms(prec ) = 0.17065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5735
3.4717 2.2698 1.5212 0.9620 0.8556 0.8556 0.3501 0.3501 0.5256 0.5256
0.4524 0.4524 0.3673 0.3673 0.3098 0.3098 0.1572 0.1572 0.2051 0.2051
0.1619 0.1535 0.1535 0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.32592606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74062724
PAW double counting = 1698.92646382 -1598.74522961
entropy T*S EENTRO = -0.30878940
eigenvalues EBANDS = -525.75919607
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05729017 eV
energy without entropy = -38.74850078 energy(sigma->0) = -38.95436037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1037010E-02 (-0.2055955E-03)
number of electron 64.0000039 magnetization
augmentation part -0.5239651 magnetization
Broyden mixing:
rms(total) = 0.15793E+00 rms(broyden)= 0.15792E+00
rms(prec ) = 0.21483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
3.6482 2.3449 1.6657 0.9506 0.9506 0.8182 0.6528 0.3501 0.3501 0.5399
0.5399 0.4429 0.4429 0.3700 0.3700 0.3099 0.3099 0.1572 0.1572 0.2052
0.2052 0.1619 0.1535 0.1535 0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.22180235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73196171
PAW double counting = 1699.62508681 -1599.44261497
entropy T*S EENTRO = -0.30396397
eigenvalues EBANDS = -525.86175431
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05832718 eV
energy without entropy = -38.75436321 energy(sigma->0) = -38.95700586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) : 0.1671691E-02 (-0.1720985E-02)
number of electron 64.0000035 magnetization
augmentation part -0.5766881 magnetization
Broyden mixing:
rms(total) = 0.51844E-01 rms(broyden)= 0.51569E-01
rms(prec ) = 0.71497E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
3.9468 2.4668 1.9246 0.9931 0.9931 0.8224 0.8224 0.3501 0.3501 0.5694
0.5694 0.4435 0.4435 0.3952 0.3952 0.3099 0.3099 0.3590 0.1572 0.1572
0.2052 0.2052 0.1619 0.1535 0.1535 0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.39733900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73978765
PAW double counting = 1700.22996674 -1600.04995669
entropy T*S EENTRO = -0.32346615
eigenvalues EBANDS = -525.67040795
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05665549 eV
energy without entropy = -38.73318934 energy(sigma->0) = -38.94883344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.1598473E-02 (-0.1609748E-03)
number of electron 64.0000036 magnetization
augmentation part -0.5621875 magnetization
Broyden mixing:
rms(total) = 0.36918E-01 rms(broyden)= 0.36910E-01
rms(prec ) = 0.51168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6407
4.0211 2.7498 1.9519 1.1048 0.8976 0.8976 0.9282 0.7270 0.3501 0.3501
0.4440 0.4440 0.5058 0.5058 0.4360 0.3099 0.3099 0.3747 0.3747 0.1572
0.1572 0.2052 0.2052 0.1619 0.1535 0.1535 0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.38288447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74055086
PAW double counting = 1700.92943864 -1600.74910154
entropy T*S EENTRO = -0.31900003
eigenvalues EBANDS = -525.69201734
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05825396 eV
energy without entropy = -38.73925393 energy(sigma->0) = -38.95192062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.7800161E-04 (-0.3996808E-04)
number of electron 64.0000037 magnetization
augmentation part -0.5513085 magnetization
Broyden mixing:
rms(total) = 0.28583E-01 rms(broyden)= 0.28564E-01
rms(prec ) = 0.38983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
4.2176 2.7201 1.9353 1.4864 0.8834 0.8834 0.8705 0.3501 0.3501 0.4435
0.4435 0.6107 0.6107 0.5823 0.5823 0.3099 0.3099 0.4089 0.3752 0.3752
0.1572 0.1572 0.2052 0.2052 0.1619 0.1535 0.1535 0.1126 0.1149 0.0456
0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.34641443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73911468
PAW double counting = 1701.05453234 -1600.87406720
entropy T*S EENTRO = -0.31817650
eigenvalues EBANDS = -525.72808077
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05833197 eV
energy without entropy = -38.74015547 energy(sigma->0) = -38.95227313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 545
total energy-change (2. order) :-0.7925247E-03 (-0.4075466E-03)
number of electron 64.0000035 magnetization
augmentation part -0.5640997 magnetization
Broyden mixing:
rms(total) = 0.82414E-01 rms(broyden)= 0.82331E-01
rms(prec ) = 0.11194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6711
4.2459 2.8611 1.9711 1.6635 0.9405 0.9405 0.8580 0.8011 0.8011 0.3501
0.3501 0.4441 0.4441 0.5321 0.5321 0.3099 0.3099 0.4172 0.4172 0.3741
0.3741 0.1572 0.1572 0.2052 0.2052 0.1619 0.1535 0.1535 0.1126 0.1149
0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.35918714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73911797
PAW double counting = 1700.85812657 -1600.67782508
entropy T*S EENTRO = -0.32574043
eigenvalues EBANDS = -525.70837628
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05912449 eV
energy without entropy = -38.73338406 energy(sigma->0) = -38.95054435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.5967563E-03 (-0.4811076E-04)
number of electron 64.0000036 magnetization
augmentation part -0.5598751 magnetization
Broyden mixing:
rms(total) = 0.46968E-01 rms(broyden)= 0.46966E-01
rms(prec ) = 0.63965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
4.5257 2.8625 1.9973 1.9973 1.0830 1.0830 0.8443 0.8443 0.3501 0.3501
0.6599 0.6599 0.4441 0.4441 0.5415 0.5415 0.3099 0.3099 0.4141 0.4141
0.3737 0.3737 0.1572 0.1572 0.2052 0.2052 0.1619 0.1535 0.1535 0.1126
0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.36080462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74006383
PAW double counting = 1700.89974820 -1600.71906568
entropy T*S EENTRO = -0.32360040
eigenvalues EBANDS = -525.70962896
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05852773 eV
energy without entropy = -38.73492733 energy(sigma->0) = -38.95066093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) : 0.4064117E-04 (-0.6283117E-04)
number of electron 64.0000036 magnetization
augmentation part -0.5609720 magnetization
Broyden mixing:
rms(total) = 0.11514E-01 rms(broyden)= 0.11385E-01
rms(prec ) = 0.15867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7170
4.9248 2.7484 2.4063 1.9925 1.0650 1.0650 0.8762 0.8762 0.7407 0.7407
0.3501 0.3501 0.4440 0.4440 0.5711 0.5711 0.3099 0.3099 0.4401 0.4401
0.4177 0.3773 0.3773 0.1572 0.1572 0.2052 0.2052 0.1619 0.1535 0.1535
0.1126 0.1149 0.0456 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.38008342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74056782
PAW double counting = 1700.96209717 -1600.78127877
entropy T*S EENTRO = -0.32173702
eigenvalues EBANDS = -525.69281277
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05848709 eV
energy without entropy = -38.73675007 energy(sigma->0) = -38.95124142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 347
total energy-change (2. order) :-0.2144451E-03 (-0.7608915E-05)
number of electron 64.0000036 magnetization
augmentation part -0.5572120 magnetization
Broyden mixing:
rms(total) = 0.10164E-01 rms(broyden)= 0.10159E-01
rms(prec ) = 0.13835E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7310
5.2308 2.9323 2.1972 2.1605 1.1507 1.1507 0.8914 0.8914 0.7589 0.7589
0.3501 0.3501 0.5992 0.5992 0.4440 0.4440 0.4883 0.4883 0.3099 0.3099
0.3948 0.3948 0.3756 0.3756 0.1572 0.1572 0.2052 0.2052 0.1619 0.1535
0.1535 0.0456 0.1126 0.1149 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.36212917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73949820
PAW double counting = 1700.86492418 -1600.68370601
entropy T*S EENTRO = -0.32138811
eigenvalues EBANDS = -525.71066053
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05870154 eV
energy without entropy = -38.73731343 energy(sigma->0) = -38.95157217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.9574962E-05 (-0.1844052E-05)
number of electron 64.0000036 magnetization
augmentation part -0.5572120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.23123153
-Hartree energ DENC = -1292.36106556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73936086
PAW double counting = 1700.81877316 -1600.63743264
entropy T*S EENTRO = -0.32081627
eigenvalues EBANDS = -525.71229055
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05871111 eV
energy without entropy = -38.73789484 energy(sigma->0) = -38.95177235
--------------------------------------------------------------------------------------------------------
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 -73.8436 2 -74.0326 3 -74.1499 4 -96.2342 5 -95.8685
6 -96.0849 7 -95.5567 8 -94.7960 9 -95.7393 10 -79.0094
11 -39.8942 12 -40.6883 13 -39.8692 14 -40.7882 15 -40.0294
16 -40.3446 17 -40.3534 18 -40.8560 19 -40.3634 20 -42.8851
21 -40.7730 22 -40.9483 23 -40.9442 24 -40.3257 25 -41.0089
26 -40.7529 27 -41.0347 28 -40.6243 29 -41.0146
E-fermi : -4.8669 XC(G=0): -3.1458 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7477 2.00000
2 -16.5881 2.00000
3 -16.3712 2.00000
4 -16.3477 2.00000
5 -12.9921 2.00000
6 -11.7472 2.00000
7 -11.6444 2.00000
8 -11.5803 2.00000
9 -11.5424 2.00000
10 -10.9912 2.00000
11 -7.2868 2.00000
12 -7.1901 2.00000
13 -6.5786 2.00000
14 -6.5055 2.00000
15 -6.4245 2.00000
16 -6.3462 2.00000
17 -5.9792 2.00000
18 -5.6993 2.00000
19 -5.5807 2.00001
20 -5.4130 2.00078
21 -5.3365 2.00444
22 -5.2232 2.03030
23 -5.1547 2.06050
24 -5.0677 2.05112
25 -5.0450 2.01950
26 -5.0013 1.89944
27 -4.9850 1.83187
28 -4.9666 1.73867
29 -4.9320 1.51992
30 -4.9182 1.41931
31 -4.8930 1.21919
32 -4.8875 1.17409
33 -4.8569 0.91572
34 -4.8450 0.81620
35 -4.8292 0.68735
36 -4.8053 0.50560
37 -4.7712 0.28428
38 -4.7485 0.16737
39 -4.6518 -0.06258
40 -4.6176 -0.07078
41 -4.5500 -0.04757
42 -4.4360 -0.00942
43 -4.3267 -0.00090
44 -4.2462 -0.00010
45 -4.1820 -0.00001
46 -4.0788 -0.00000
47 -3.9542 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7476 2.00000
2 -16.5881 2.00000
3 -16.3712 2.00000
4 -16.3477 2.00000
5 -12.9920 2.00000
6 -11.7472 2.00000
7 -11.6444 2.00000
8 -11.5804 2.00000
9 -11.5423 2.00000
10 -10.9912 2.00000
11 -7.2877 2.00000
12 -7.1903 2.00000
13 -6.5790 2.00000
14 -6.5034 2.00000
15 -6.4265 2.00000
16 -6.3441 2.00000
17 -5.9824 2.00000
18 -5.6937 2.00000
19 -5.5862 2.00000
20 -5.4023 2.00101
21 -5.3548 2.00302
22 -5.2002 2.04005
23 -5.1566 2.05974
24 -5.0698 2.05319
25 -5.0412 2.01234
26 -4.9961 1.87943
27 -4.9898 1.85322
28 -4.9526 1.65684
29 -4.9160 1.40205
30 -4.9108 1.36243
31 -4.9007 1.28231
32 -4.8690 1.01837
33 -4.8649 0.98362
34 -4.8569 0.91569
35 -4.8289 0.68531
36 -4.8062 0.51208
37 -4.7703 0.27877
38 -4.7515 0.18137
39 -4.6742 -0.04172
40 -4.6302 -0.07036
41 -4.5698 -0.05660
42 -4.4328 -0.00888
43 -4.3269 -0.00091
44 -4.2433 -0.00010
45 -4.1769 -0.00001
46 -4.0814 -0.00000
47 -3.9645 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7476 2.00000
2 -16.5881 2.00000
3 -16.3712 2.00000
4 -16.3477 2.00000
5 -12.9920 2.00000
6 -11.7470 2.00000
7 -11.6445 2.00000
8 -11.5804 2.00000
9 -11.5424 2.00000
10 -10.9912 2.00000
11 -7.2866 2.00000
12 -7.1902 2.00000
13 -6.5780 2.00000
14 -6.5057 2.00000
15 -6.4245 2.00000
16 -6.3457 2.00000
17 -5.9789 2.00000
18 -5.7003 2.00000
19 -5.5812 2.00001
20 -5.4136 2.00077
21 -5.3371 2.00439
22 -5.2035 2.03858
23 -5.1276 2.06920
24 -5.0984 2.06940
25 -5.0659 2.04923
26 -5.0223 1.96797
27 -4.9796 1.80619
28 -4.9474 1.62398
29 -4.9377 1.56019
30 -4.9295 1.50263
31 -4.9048 1.31445
32 -4.8769 1.08520
33 -4.8514 0.86930
34 -4.8367 0.74819
35 -4.8270 0.67000
36 -4.7863 0.37568
37 -4.7666 0.25819
38 -4.7529 0.18821
39 -4.6498 -0.06374
40 -4.6189 -0.07085
41 -4.5559 -0.05032
42 -4.4379 -0.00974
43 -4.3296 -0.00097
44 -4.2465 -0.00010
45 -4.1829 -0.00001
46 -4.0817 -0.00000
47 -3.9637 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7475 2.00000
2 -16.5880 2.00000
3 -16.3712 2.00000
4 -16.3477 2.00000
5 -12.9920 2.00000
6 -11.7470 2.00000
7 -11.6446 2.00000
8 -11.5804 2.00000
9 -11.5423 2.00000
10 -10.9912 2.00000
11 -7.2875 2.00000
12 -7.1904 2.00000
13 -6.5783 2.00000
14 -6.5036 2.00000
15 -6.4265 2.00000
16 -6.3436 2.00000
17 -5.9822 2.00000
18 -5.6946 2.00000
19 -5.5867 2.00000
20 -5.4012 2.00104
21 -5.3549 2.00301
22 -5.1620 2.05742
23 -5.1537 2.06091
24 -5.1035 2.07035
25 -5.0687 2.05216
26 -5.0176 1.95463
27 -4.9610 1.70724
28 -4.9498 1.63980
29 -4.9184 1.42057
30 -4.9142 1.38879
31 -4.8992 1.26948
32 -4.8763 1.07974
33 -4.8598 0.94048
34 -4.8480 0.84133
35 -4.8236 0.64330
36 -4.8002 0.46907
37 -4.7629 0.23836
38 -4.7518 0.18256
39 -4.6728 -0.04352
40 -4.6310 -0.07024
41 -4.5752 -0.05892
42 -4.4336 -0.00902
43 -4.3299 -0.00097
44 -4.2434 -0.00010
45 -4.1777 -0.00001
46 -4.0854 -0.00000
47 -3.9550 -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 -10.176
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 -10.176 0.003 0.012 -13.463
total augmentation occupancy for first ion, spin component: 1
2.805 -0.461 -0.069 0.242 -0.002 0.012 -0.033 -0.001
-0.461 0.187 0.089 -0.320 0.006 -0.011 0.032 -0.001
-0.069 0.089 1.093 -0.040 0.063 -0.048 0.027 -0.023
0.242 -0.320 -0.040 1.179 0.029 0.027 -0.091 0.009
-0.002 0.006 0.063 0.029 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 -229.50133 90.75149 -321.48348 6.26136 -54.76113 6.24292
Hartree 362.71668 654.61543 275.26497 -3.48622 -55.41017 -3.72193
E(xc) -195.13119 -195.32383 -195.10422 -0.09911 -0.33305 -0.04266
Local -766.99485 -1374.03817 -583.84690 -8.31534 108.68415 -7.74815
n-local 165.58877 171.85550 164.13077 3.13889 4.63573 1.40117
augment -33.36162 -34.12246 -32.89341 -0.62643 -0.51617 -0.15659
Kinetic 664.99124 655.75804 661.30113 7.51280 4.27678 4.86911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2230150 -25.0347192 -27.1618513 4.3859572 6.5761417 0.8438596
in kB -19.4508890 -18.5694721 -20.1472696 3.2532783 4.8778450 0.6259318
external PRESSURE = -19.3892102 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 0.355E+01 0.196E+02 -.146E+02 -.116E+01 -.285E+02 -.628E-01 -.361E+01 0.136E+02 0.651E-02 0.940E-02 -.324E-02
0.174E+02 0.209E+02 -.232E+02 -.155E+02 -.235E+02 0.256E+02 -.295E+01 0.402E+01 -.354E+01 0.571E-02 -.463E-02 0.227E-03
-.178E+02 -.135E+02 0.830E+01 0.172E+02 0.144E+02 -.791E+01 0.117E+01 -.165E+01 -.749E+00 -.905E-02 -.105E-02 -.637E-02
0.691E+00 -.146E+02 -.245E+02 -.399E-01 0.153E+02 0.264E+02 -.123E+01 -.991E+00 -.313E+01 0.210E-02 -.499E-02 -.328E-02
-.266E+02 0.476E+01 0.222E+02 0.229E+02 -.692E+01 -.204E+02 0.511E+01 0.311E+01 -.281E+01 -.579E-02 -.103E-02 -.186E-02
-.235E+02 -.403E+01 -.166E+02 0.250E+02 0.474E+01 0.174E+02 -.229E+01 -.108E+01 -.112E+01 -.276E-02 -.461E-02 0.536E-02
-.297E+02 0.166E+01 -.444E+02 0.302E+02 -.224E+01 0.476E+02 -.174E+01 0.688E+00 -.535E+01 0.396E-02 0.446E-02 0.289E-02
0.372E+02 0.256E+02 0.165E+02 -.393E+02 -.288E+02 -.134E+02 -.164E+01 -.297E+01 -.785E+01 0.438E-02 0.843E-03 -.197E-03
0.207E+02 -.945E+01 0.193E+02 -.234E+02 0.121E+02 -.181E+02 0.462E+01 -.466E+01 -.213E+01 0.740E-02 -.334E-02 -.255E-02
-.688E+01 0.726E+01 0.246E+02 0.747E+01 -.735E+01 -.247E+02 -.800E+00 0.191E+00 0.205E+00 -.119E-01 -.115E-02 -.241E-02
-.261E+01 0.470E+01 0.105E+02 0.221E+01 -.417E+01 -.102E+02 -.821E+00 0.131E+01 0.231E+00 0.214E-02 -.434E-02 0.225E-02
-.318E+01 -.166E+01 0.271E+01 0.312E+01 0.160E+01 -.261E+01 0.274E-02 0.140E-01 -.753E-02 -.558E-03 0.348E-02 -.276E-02
-.136E+02 -.306E+01 0.128E+02 0.129E+02 0.260E+01 -.121E+02 -.944E+00 -.661E+00 0.797E+00 -.339E-02 -.337E-02 -.113E-02
0.980E+01 -.344E+01 -.911E+01 -.991E+01 0.266E+01 0.856E+01 0.786E-02 -.697E-01 -.150E+00 -.164E-02 0.334E-02 0.147E-02
-.192E+01 0.418E+00 -.684E+00 0.179E+01 -.405E+00 0.100E+01 -.365E-01 0.442E-01 0.791E-01 0.124E-02 0.103E-02 0.216E-02
-.861E+01 -.117E+01 0.404E+01 0.832E+01 0.127E+01 -.405E+01 -.859E-01 0.109E+00 0.236E-01 -.175E-02 0.297E-03 -.113E-02
-.417E+01 -.622E+00 -.440E+01 0.447E+01 0.732E+00 0.438E+01 0.305E-01 -.210E-01 0.296E-01 -.162E-02 0.321E-03 0.847E-03
0.358E+01 0.192E+01 -.390E+01 -.338E+01 -.162E+01 0.380E+01 0.992E-02 0.650E-01 -.566E-02 -.181E-02 0.141E-02 0.185E-02
0.742E+01 -.156E+01 0.457E+01 -.684E+01 0.163E+01 -.380E+01 0.776E-01 -.649E-01 0.237E+00 0.338E-02 0.713E-03 -.222E-02
-.202E+01 -.178E+02 -.122E+02 0.735E+01 0.281E+02 0.180E+02 -.185E+01 -.376E+01 -.236E+01 0.139E-02 -.250E-05 0.345E-03
-.813E+00 -.400E+01 0.165E+01 0.879E+00 0.349E+01 -.189E+01 0.819E-01 -.144E+00 0.288E-01 0.692E-02 -.434E-02 -.109E-03
0.353E+01 -.319E+01 0.121E+02 -.339E+01 0.260E+01 -.114E+02 0.695E-01 -.141E+00 0.303E+00 0.168E-02 -.115E-02 -.961E-03
0.125E+02 0.118E+02 -.208E+02 -.116E+02 -.105E+02 0.187E+02 0.467E+00 0.562E+00 -.669E+00 0.191E-02 0.373E-02 0.443E-03
0.724E+01 -.306E+01 -.692E+01 -.696E+01 0.307E+01 0.688E+01 0.469E-01 -.794E-01 -.108E-01 0.774E-03 -.226E-02 0.651E-03
0.150E+02 -.314E+01 0.830E+01 -.143E+02 0.237E+01 -.679E+01 0.166E+00 -.131E+00 0.272E+00 -.304E-02 0.535E-02 -.374E-02
-.413E+01 -.213E+01 -.942E+00 0.376E+01 0.404E+00 0.101E+01 -.120E+00 -.304E+00 0.213E-01 -.740E-03 0.144E-02 0.176E-02
-.314E+01 0.428E+01 -.262E+01 0.326E+01 -.273E+01 0.264E+01 0.572E-01 0.357E+00 0.148E-01 -.123E-02 0.199E-02 0.260E-02
0.397E+01 0.384E+01 0.919E+01 -.432E+01 -.294E+01 -.890E+01 -.347E-01 0.134E+00 0.889E-01 0.726E-03 0.607E-03 -.111E-02
-.281E+01 0.534E+01 0.774E+01 0.267E+01 -.463E+01 -.724E+01 -.269E-01 0.544E-01 0.452E-01 0.240E-02 -.696E-02 -.451E-02
-----------------------------------------------------------------------------------------------
0.271E+01 0.966E+01 0.139E+02 -.266E-14 0.142E-13 0.107E-13 -.271E+01 -.965E+01 -.139E+02 0.732E-02 -.482E-02 -.147E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16025 11.77236 7.69909 0.515233 -1.209957 4.769846
14.40783 7.87110 9.37709 -1.062926 1.493720 -1.109610
7.12606 4.98077 5.22154 0.576607 -0.712940 -0.363437
1.29891 3.76577 9.25262 -0.578186 -0.368111 -1.226759
3.78975 0.73103 5.89776 1.385706 0.952223 -1.012406
6.51814 1.44332 10.03725 -0.766795 -0.371712 -0.337532
2.85440 0.13528 9.80224 -1.275990 0.114980 -2.184677
11.94414 1.40156 7.02410 -3.712776 -6.153875 -4.680176
0.41362 9.12503 3.96959 1.925428 -2.034508 -0.864059
2.18488 5.30056 4.67781 -0.222471 0.104774 0.072689
1.37428 7.50144 3.66202 -1.223520 1.834852 0.516714
7.61694 7.86718 2.11431 -0.055069 -0.042926 0.087402
5.13521 1.61761 4.78149 -1.625030 -1.126032 1.465461
12.64297 10.75179 9.75328 -0.099280 -0.846853 -0.698737
1.71201 9.66463 0.70564 -0.163610 0.057975 0.400591
4.12027 8.93018 4.06452 -0.378415 0.210801 0.015565
4.48116 6.61454 8.84743 0.324848 0.089942 0.010686
10.09578 9.09459 9.99834 0.206268 0.369178 -0.108194
14.95825 3.80334 6.43385 0.655616 0.005502 1.001776
12.44431 2.37983 7.61926 3.485549 6.473956 3.437409
10.01539 3.78360 5.57712 0.154718 -0.656805 -0.209974
11.74104 2.20145 4.43730 0.208391 -0.733236 0.989185
0.45210 10.87998 9.02290 1.388405 1.866462 -2.750884
12.28494 4.22291 9.34633 0.325933 -0.072915 -0.049540
13.29329 9.36775 8.26344 0.873547 -0.897589 1.782854
7.44374 9.76822 8.87467 -0.493875 -2.032287 0.094255
6.86104 7.91786 8.83903 0.181848 1.908783 0.035029
12.77913 0.12348 4.20319 -0.385674 1.027944 0.379129
8.32940 2.47199 3.77373 -0.164481 0.748654 0.537391
-----------------------------------------------------------------------------------
total drift: 0.008071 0.004632 -0.009964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0587111125 eV
energy without entropy= -38.7378948382 energy(sigma->0) = -38.95177235
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.568 0.000 2.706
3 1.142 1.562 0.000 2.704
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.468 0.000 1.416
7 0.938 0.446 0.004 1.388
8 0.922 0.658 0.058 1.639
9 0.939 0.460 0.009 1.407
10 1.324 2.522 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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. 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): 38.235
User time (sec): 36.384
System time (sec): 1.850
Elapsed time (sec): 38.350
Maximum memory used (kb): 1233892.
Average memory used (kb): N/A
Minor page faults: 205199
Major page faults: 0
Voluntary context switches: 493