./iterations/neb1_max2_image01_iter91_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 23:18:15
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 0.960 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 0.441 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)
0.077384000 0.981015660 0.641587860
0.960488550 0.655947870 0.781445430
0.474935080 0.415230110 0.435127510
0.086712430 0.313739310 0.770961970
0.252675700 0.060902090 0.491479830
0.434568490 0.120253990 0.836428790
0.190196280 0.011340450 0.816869980
0.796250100 0.116809790 0.585341970
0.027537300 0.760438450 0.330808530
0.145916520 0.441359460 0.389845980
0.091706120 0.625093730 0.305094510
0.507848560 0.655567590 0.176232010
0.342370380 0.134785040 0.398459760
0.842900500 0.895968920 0.812767320
0.114163000 0.805374750 0.058811960
0.274716210 0.744169120 0.338712200
0.298771170 0.551202930 0.737279580
0.673072430 0.757869870 0.833189050
0.997337580 0.316870180 0.536177160
0.829590130 0.198357380 0.634930560
0.667585380 0.315329120 0.464784290
0.782711250 0.183465170 0.369778010
0.030108540 0.906680730 0.751905750
0.818968720 0.351918540 0.778857480
0.886183420 0.780666600 0.688619350
0.496228220 0.814036410 0.739556270
0.457380360 0.659840360 0.736583570
0.851851740 0.010383050 0.350294310
0.555127330 0.206146210 0.314481020
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)
0.07738400 0.98101566 0.64158786
0.96048855 0.65594787 0.78144543
0.47493508 0.41523011 0.43512751
0.08671243 0.31373931 0.77096197
0.25267570 0.06090209 0.49147983
0.43456849 0.12025399 0.83642879
0.19019628 0.01134045 0.81686998
0.79625010 0.11680979 0.58534197
0.02753730 0.76043845 0.33080853
0.14591652 0.44135946 0.38984598
0.09170612 0.62509373 0.30509451
0.50784856 0.65556759 0.17623201
0.34237038 0.13478504 0.39845976
0.84290050 0.89596892 0.81276732
0.11416300 0.80537475 0.05881196
0.27471621 0.74416912 0.33871220
0.29877117 0.55120293 0.73727958
0.67307243 0.75786987 0.83318905
0.99733758 0.31687018 0.53617716
0.82959013 0.19835738 0.63493056
0.66758538 0.31532912 0.46478429
0.78271125 0.18346517 0.36977801
0.03010854 0.90668073 0.75190575
0.81896872 0.35191854 0.77885748
0.88618342 0.78066660 0.68861935
0.49622822 0.81403641 0.73955627
0.45738036 0.65984036 0.73658357
0.85185174 0.01038305 0.35029431
0.55512733 0.20614621 0.31448102
position of ions in cartesian coordinates (Angst):
1.16076000 11.77218792 7.69905432
14.40732825 7.87137444 9.37734516
7.12402620 4.98276132 5.22153012
1.30068645 3.76487172 9.25154364
3.79013550 0.73082508 5.89775796
6.51852735 1.44304788 10.03714548
2.85294420 0.13608540 9.80243976
11.94375150 1.40171748 7.02410364
0.41305950 9.12526140 3.96970236
2.18874780 5.29631352 4.67815176
1.37559180 7.50112476 3.66113412
7.61772840 7.86681108 2.11478412
5.13555570 1.61742048 4.78151712
12.64350750 10.75162704 9.75320784
1.71244500 9.66449700 0.70574352
4.12074315 8.93002944 4.06454640
4.48156755 6.61443516 8.84735496
10.09608645 9.09443844 9.99826860
14.96006370 3.80244216 6.43412592
12.44385195 2.38028856 7.61916672
10.01378070 3.78394944 5.57741148
11.74066875 2.20158204 4.43733612
0.45162810 10.88016876 9.02286900
12.28453080 4.22302248 9.34628976
13.29275130 9.36799920 8.26343220
7.44342330 9.76843692 8.87467524
6.86070540 7.91808432 8.83900284
12.77777610 0.12459660 4.20353172
8.32690995 2.47375452 3.77377224
--------------------------------------------------------------------------------------------------------
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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 2428
Maximum index for augmentation-charges 4333 (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) : 0.2834000E+03 (-0.1424555E+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 = -460.24633778
-Hartree energ DENC = -1265.48989666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51743548
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00679079
eigenvalues EBANDS = -229.05340311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.39997027 eV
energy without entropy = 283.39317948 energy(sigma->0) = 283.39770667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2527173E+03 (-0.2445830E+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 = -460.24633778
-Hartree energ DENC = -1265.48989666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51743548
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00992067
eigenvalues EBANDS = -481.75400401
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.68265791 eV
energy without entropy = 30.69257858 energy(sigma->0) = 30.68596480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483470E+02 (-0.6351863E+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 = -460.24633778
-Hartree energ DENC = -1265.48989666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51743548
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04872886
eigenvalues EBANDS = -556.64735337
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.15204192 eV
energy without entropy = -44.20077078 energy(sigma->0) = -44.16828487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1324907E+02 (-0.9949800E+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 = -460.24633778
-Hartree energ DENC = -1265.48989666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51743548
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17214864
eigenvalues EBANDS = -569.67554740
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40111344 eV
energy without entropy = -57.22896481 energy(sigma->0) = -57.34373056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1509849E+01 (-0.1426861E+01)
number of electron 64.0000075 magnetization
augmentation part 0.7940245 magnetization
Broyden mixing:
rms(total) = 0.26209E+01 rms(broyden)= 0.26196E+01
rms(prec ) = 0.37316E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1265.48989666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51743548
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15455359
eigenvalues EBANDS = -571.20299137
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91096237 eV
energy without entropy = -58.75640878 energy(sigma->0) = -58.85944450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5809294E+02 (-0.6701566E+02)
number of electron 63.9999981 magnetization
augmentation part -2.1246998 magnetization
Broyden mixing:
rms(total) = 0.47748E+01 rms(broyden)= 0.47722E+01
rms(prec ) = 0.64845E+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 = -460.24633778
-Hartree energ DENC = -1411.36087290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67840482
PAW double counting = 1866.45721903 -1767.20835446
entropy T*S EENTRO = -0.00305978
eigenvalues EBANDS = -490.96689028
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.00389991 eV
energy without entropy = -117.00084013 energy(sigma->0) = -117.00287998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6243879E+02 (-0.6480918E+01)
number of electron 64.0000055 magnetization
augmentation part -1.0472173 magnetization
Broyden mixing:
rms(total) = 0.28177E+01 rms(broyden)= 0.28168E+01
rms(prec ) = 0.38524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2424
0.2424 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1311.30346401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03100894
PAW double counting = 1723.48914680 -1623.52618971
entropy T*S EENTRO = 0.11375883
eigenvalues EBANDS = -524.76902276
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.56510824 eV
energy without entropy = -54.67886708 energy(sigma->0) = -54.60302786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.7483642E+01 (-0.3074578E+01)
number of electron 64.0000055 magnetization
augmentation part -0.8535999 magnetization
Broyden mixing:
rms(total) = 0.24704E+01 rms(broyden)= 0.24700E+01
rms(prec ) = 0.34031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2961
0.3618 0.2632 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1306.77548267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.76942183
PAW double counting = 1721.19165276 -1621.19064570
entropy T*S EENTRO = 0.01504808
eigenvalues EBANDS = -521.49111424
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.08146629 eV
energy without entropy = -47.09651436 energy(sigma->0) = -47.08648231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3193344E+01 (-0.5522635E+00)
number of electron 64.0000044 magnetization
augmentation part -1.1419808 magnetization
Broyden mixing:
rms(total) = 0.23491E+01 rms(broyden)= 0.23489E+01
rms(prec ) = 0.32239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3826
0.4500 0.4500 0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1309.23130007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85640211
PAW double counting = 1700.10008479 -1600.13928666
entropy T*S EENTRO = -0.02538918
eigenvalues EBANDS = -515.84828670
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.88812206 eV
energy without entropy = -43.86273288 energy(sigma->0) = -43.87965900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1706523E+01 (-0.9630954E+01)
number of electron 63.9999988 magnetization
augmentation part -0.9511756 magnetization
Broyden mixing:
rms(total) = 0.31125E+01 rms(broyden)= 0.31098E+01
rms(prec ) = 0.42116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
0.4916 0.4916 0.3418 0.3418 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1297.50138640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.19920480
PAW double counting = 1622.93972916 -1522.90569181
entropy T*S EENTRO = 0.00910572
eigenvalues EBANDS = -528.73526045
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.59464532 eV
energy without entropy = -45.60375104 energy(sigma->0) = -45.59768056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2240069E+01 (-0.2172228E+01)
number of electron 63.9999995 magnetization
augmentation part -0.8239209 magnetization
Broyden mixing:
rms(total) = 0.34458E+01 rms(broyden)= 0.34453E+01
rms(prec ) = 0.47780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
0.6031 0.6031 0.3324 0.3324 0.2062 0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1286.60323673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.62076849
PAW double counting = 1599.60062402 -1499.40948542
entropy T*S EENTRO = 0.04472592
eigenvalues EBANDS = -541.48776428
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.83471434 eV
energy without entropy = -47.87944026 energy(sigma->0) = -47.84962298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3549776E+01 (-0.4455013E+01)
number of electron 64.0000062 magnetization
augmentation part 0.3131217 magnetization
Broyden mixing:
rms(total) = 0.23132E+01 rms(broyden)= 0.23117E+01
rms(prec ) = 0.32662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3665
0.8777 0.3334 0.3334 0.3334 0.3334 0.1770 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1281.52605823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18451643
PAW double counting = 1640.20165739 -1539.96920460
entropy T*S EENTRO = -0.01206283
eigenvalues EBANDS = -542.56343985
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.28493804 eV
energy without entropy = -44.27287521 energy(sigma->0) = -44.28091709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) : 0.3327604E+01 (-0.1430306E+01)
number of electron 64.0000055 magnetization
augmentation part 0.1832186 magnetization
Broyden mixing:
rms(total) = 0.18458E+01 rms(broyden)= 0.18453E+01
rms(prec ) = 0.26237E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3809
1.0880 0.3467 0.3467 0.3314 0.3314 0.2150 0.2150 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1289.53970117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.50006576
PAW double counting = 1668.91200884 -1568.75129157
entropy T*S EENTRO = -0.11766762
eigenvalues EBANDS = -531.36040242
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.95733453 eV
energy without entropy = -40.83966691 energy(sigma->0) = -40.91811199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5865524E+00 (-0.7030772E+00)
number of electron 63.9999985 magnetization
augmentation part -1.0416248 magnetization
Broyden mixing:
rms(total) = 0.28507E+01 rms(broyden)= 0.28492E+01
rms(prec ) = 0.38442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
1.1874 0.3617 0.3617 0.3362 0.3362 0.2637 0.1460 0.1460 0.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1297.36730525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.84661185
PAW double counting = 1690.08298626 -1589.98023696
entropy T*S EENTRO = 0.07391015
eigenvalues EBANDS = -523.42640183
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.37078213 eV
energy without entropy = -40.44469228 energy(sigma->0) = -40.39541885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) : 0.8155649E+00 (-0.3954370E+00)
number of electron 64.0000037 magnetization
augmentation part -0.9274258 magnetization
Broyden mixing:
rms(total) = 0.14024E+01 rms(broyden)= 0.13979E+01
rms(prec ) = 0.19577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3615
1.2819 0.3570 0.3570 0.3537 0.3537 0.3404 0.1951 0.1569 0.1569 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1298.36545714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.85579380
PAW double counting = 1707.75303445 -1607.63876566
entropy T*S EENTRO = -0.14468859
eigenvalues EBANDS = -521.41478771
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55521720 eV
energy without entropy = -39.41052861 energy(sigma->0) = -39.50698767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7564372E-01 (-0.5552102E+00)
number of electron 64.0000028 magnetization
augmentation part -0.7727276 magnetization
Broyden mixing:
rms(total) = 0.14842E+01 rms(broyden)= 0.14822E+01
rms(prec ) = 0.20471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
1.2712 0.6943 0.3484 0.3484 0.3415 0.2876 0.2876 0.1558 0.1558 0.1252
0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1297.10009062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.62025962
PAW double counting = 1707.15583262 -1607.02871049
entropy T*S EENTRO = -0.13435711
eigenvalues EBANDS = -522.39216115
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.47957347 eV
energy without entropy = -39.34521637 energy(sigma->0) = -39.43478777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.1581647E+00 (-0.3318569E+00)
number of electron 64.0000059 magnetization
augmentation part -0.2950889 magnetization
Broyden mixing:
rms(total) = 0.11190E+01 rms(broyden)= 0.11166E+01
rms(prec ) = 0.15848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
1.3486 0.9178 0.3486 0.3486 0.3546 0.3116 0.3116 0.1511 0.1511 0.1714
0.1067 0.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1294.56011436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.40848473
PAW double counting = 1708.36273152 -1608.20722577
entropy T*S EENTRO = -0.12353318
eigenvalues EBANDS = -524.60140537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.32140877 eV
energy without entropy = -39.19787560 energy(sigma->0) = -39.28023105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.2607445E+00 (-0.1985526E+00)
number of electron 64.0000060 magnetization
augmentation part -0.4976483 magnetization
Broyden mixing:
rms(total) = 0.14406E+01 rms(broyden)= 0.14395E+01
rms(prec ) = 0.19721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3995
1.6251 0.8622 0.5261 0.3498 0.3498 0.3112 0.3112 0.2294 0.1538 0.1538
0.1647 0.1110 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1293.71602466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.23130062
PAW double counting = 1715.76991956 -1615.59441561
entropy T*S EENTRO = -0.01785202
eigenvalues EBANDS = -525.65473486
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.58215331 eV
energy without entropy = -39.56430129 energy(sigma->0) = -39.57620263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2959790E+00 (-0.7141547E-01)
number of electron 64.0000063 magnetization
augmentation part -0.3580523 magnetization
Broyden mixing:
rms(total) = 0.11265E+01 rms(broyden)= 0.11262E+01
rms(prec ) = 0.15443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4060
1.5694 1.0600 0.6062 0.3517 0.3517 0.3115 0.3115 0.3264 0.1522 0.1522
0.1821 0.1562 0.1074 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1293.05889108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.13522765
PAW double counting = 1712.14989374 -1611.96564991
entropy T*S EENTRO = -0.14052082
eigenvalues EBANDS = -525.80588752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28617428 eV
energy without entropy = -39.14565347 energy(sigma->0) = -39.23933401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.6565395E-01 (-0.1648023E+00)
number of electron 64.0000032 magnetization
augmentation part -0.6224695 magnetization
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.11876E+01
rms(prec ) = 0.16856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4240
1.7090 1.4648 0.3513 0.3513 0.4765 0.4765 0.3114 0.3114 0.1555 0.1555
0.2036 0.1560 0.1074 0.0841 0.0449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1294.11459641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.11898518
PAW double counting = 1706.02626649 -1605.86414078
entropy T*S EENTRO = -0.24332775
eigenvalues EBANDS = -524.54336072
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.22052034 eV
energy without entropy = -38.97719259 energy(sigma->0) = -39.13941109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1872504E+00 (-0.2883841E+00)
number of electron 64.0000062 magnetization
augmentation part -0.0986561 magnetization
Broyden mixing:
rms(total) = 0.12765E+01 rms(broyden)= 0.12758E+01
rms(prec ) = 0.17841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
1.8814 1.4122 0.3510 0.3510 0.4894 0.4894 0.3118 0.3118 0.2606 0.1553
0.1553 0.1491 0.1491 0.1165 0.0449 0.0689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1291.37990219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95082393
PAW double counting = 1702.93349358 -1602.74849732
entropy T*S EENTRO = -0.07869845
eigenvalues EBANDS = -527.48464389
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.40777069 eV
energy without entropy = -39.32907224 energy(sigma->0) = -39.38153787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.2564371E+00 (-0.1843052E-01)
number of electron 64.0000059 magnetization
augmentation part -0.2386592 magnetization
Broyden mixing:
rms(total) = 0.95478E+00 rms(broyden)= 0.95465E+00
rms(prec ) = 0.13259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4310
1.9944 1.4563 0.5260 0.5260 0.3508 0.3508 0.4138 0.3197 0.3197 0.1549
0.1549 0.1964 0.1660 0.1660 0.1132 0.0449 0.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.17152229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94817156
PAW double counting = 1702.82783019 -1602.65085717
entropy T*S EENTRO = -0.17942297
eigenvalues EBANDS = -526.32518656
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15133359 eV
energy without entropy = -38.97191061 energy(sigma->0) = -39.09152593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) : 0.1243151E+00 (-0.2213547E-01)
number of electron 64.0000049 magnetization
augmentation part -0.4665617 magnetization
Broyden mixing:
rms(total) = 0.45931E+00 rms(broyden)= 0.45887E+00
rms(prec ) = 0.64098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4372
2.0736 1.4191 0.6470 0.6470 0.3508 0.3508 0.3206 0.3206 0.3378 0.3378
0.1552 0.1552 0.2065 0.1586 0.1586 0.1130 0.0449 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.99889701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.95288504
PAW double counting = 1703.40320669 -1603.23463173
entropy T*S EENTRO = -0.27982668
eigenvalues EBANDS = -525.26940846
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.02701850 eV
energy without entropy = -38.74719181 energy(sigma->0) = -38.93374294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.7312321E-01 (-0.1774455E-01)
number of electron 64.0000057 magnetization
augmentation part -0.3716884 magnetization
Broyden mixing:
rms(total) = 0.74725E+00 rms(broyden)= 0.74711E+00
rms(prec ) = 0.10153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
1.9878 1.6421 0.7381 0.7381 0.3507 0.3507 0.4050 0.4050 0.3174 0.3174
0.2306 0.1550 0.1550 0.1656 0.1517 0.1517 0.1133 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.37522794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87039457
PAW double counting = 1703.10391305 -1602.92846772
entropy T*S EENTRO = -0.23266565
eigenvalues EBANDS = -525.93774167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10014171 eV
energy without entropy = -38.86747606 energy(sigma->0) = -39.02258649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4934639E-01 (-0.8281462E-02)
number of electron 64.0000050 magnetization
augmentation part -0.4276183 magnetization
Broyden mixing:
rms(total) = 0.42288E+00 rms(broyden)= 0.42280E+00
rms(prec ) = 0.58326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4564
1.9874 1.8393 0.8059 0.8059 0.3507 0.3507 0.4548 0.4548 0.3157 0.3157
0.2590 0.1550 0.1550 0.1992 0.1548 0.1548 0.1386 0.1132 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.50831060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84654071
PAW double counting = 1701.78210727 -1601.60993808
entropy T*S EENTRO = -0.26991464
eigenvalues EBANDS = -525.69093365
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05079532 eV
energy without entropy = -38.78088069 energy(sigma->0) = -38.96082378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 579
total energy-change (2. order) : 0.9220002E-02 (-0.2097975E-01)
number of electron 64.0000037 magnetization
augmentation part -0.5994445 magnetization
Broyden mixing:
rms(total) = 0.24002E+00 rms(broyden)= 0.23904E+00
rms(prec ) = 0.31966E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4447
2.0822 1.7220 0.8314 0.8314 0.3507 0.3507 0.4297 0.4297 0.3181 0.3181
0.3353 0.2206 0.1550 0.1550 0.1548 0.1548 0.1576 0.1139 0.1104 0.0449
0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.82285994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83161063
PAW double counting = 1700.52132177 -1600.35224892
entropy T*S EENTRO = -0.33826538
eigenvalues EBANDS = -525.28078714
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04157532 eV
energy without entropy = -38.70330994 energy(sigma->0) = -38.92882019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.3103654E-01 (-0.5383138E-02)
number of electron 64.0000029 magnetization
augmentation part -0.6733165 magnetization
Broyden mixing:
rms(total) = 0.62869E+00 rms(broyden)= 0.62847E+00
rms(prec ) = 0.84837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4247
2.0816 1.7172 0.8324 0.8324 0.3507 0.3507 0.4254 0.4254 0.3184 0.3184
0.3390 0.2215 0.1549 0.1549 0.1547 0.1547 0.1567 0.1137 0.1089 0.0728
0.0449 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.90896391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83028739
PAW double counting = 1699.69140183 -1599.52208706
entropy T*S EENTRO = -0.34823765
eigenvalues EBANDS = -525.21466612
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07261187 eV
energy without entropy = -38.72437422 energy(sigma->0) = -38.95653265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.1472419E-01 (-0.1410295E-03)
number of electron 64.0000030 magnetization
augmentation part -0.6624628 magnetization
Broyden mixing:
rms(total) = 0.59750E+00 rms(broyden)= 0.59749E+00
rms(prec ) = 0.80685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4456
2.0800 1.6685 0.9022 0.9022 0.3507 0.3507 0.4679 0.4679 0.4308 0.4308
0.3125 0.3125 0.1550 0.1550 0.2195 0.2195 0.1571 0.1571 0.1603 0.1132
0.1172 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.88119767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83791057
PAW double counting = 1699.65833395 -1599.48811776
entropy T*S EENTRO = -0.34692499
eigenvalues EBANDS = -525.23754544
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05788768 eV
energy without entropy = -38.71096269 energy(sigma->0) = -38.94224602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3424371E-01 (-0.4773007E-01)
number of electron 64.0000053 magnetization
augmentation part -0.4569830 magnetization
Broyden mixing:
rms(total) = 0.71037E+00 rms(broyden)= 0.70917E+00
rms(prec ) = 0.96730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4821
2.2387 1.7694 1.0292 1.0292 0.7824 0.3507 0.3507 0.5414 0.4451 0.4451
0.4213 0.3128 0.3128 0.1550 0.1550 0.2061 0.2061 0.1568 0.1568 0.1557
0.1131 0.1186 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.35295306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.79638931
PAW double counting = 1700.99575648 -1600.81327413
entropy T*S EENTRO = -0.22465216
eigenvalues EBANDS = -525.89305149
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09213139 eV
energy without entropy = -38.86747923 energy(sigma->0) = -39.01724733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.3510988E-01 (-0.5688119E-02)
number of electron 64.0000048 magnetization
augmentation part -0.5106900 magnetization
Broyden mixing:
rms(total) = 0.40010E+00 rms(broyden)= 0.40007E+00
rms(prec ) = 0.54302E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
2.4219 2.2717 1.0447 0.8983 0.8983 0.3507 0.3507 0.4600 0.4600 0.4977
0.4977 0.3905 0.3133 0.3133 0.1550 0.1550 0.2063 0.2063 0.1568 0.1568
0.1565 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.38994917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76622086
PAW double counting = 1699.55807716 -1599.37538139
entropy T*S EENTRO = -0.27770818
eigenvalues EBANDS = -525.73793445
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05702151 eV
energy without entropy = -38.77931333 energy(sigma->0) = -38.96445212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.1195022E-01 (-0.6784587E-02)
number of electron 64.0000041 magnetization
augmentation part -0.5544460 magnetization
Broyden mixing:
rms(total) = 0.58071E-01 rms(broyden)= 0.56137E-01
rms(prec ) = 0.79072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5270
2.6705 2.3350 1.0537 1.0537 0.6834 0.6454 0.6454 0.3507 0.3507 0.4730
0.4730 0.3991 0.3991 0.3132 0.3132 0.1550 0.1550 0.2069 0.2069 0.1568
0.1568 0.1562 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.36348183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75452107
PAW double counting = 1698.16513456 -1597.98598630
entropy T*S EENTRO = -0.32115290
eigenvalues EBANDS = -525.69375955
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04507129 eV
energy without entropy = -38.72391840 energy(sigma->0) = -38.93802033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.1048906E-01 (-0.5799321E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5409419 magnetization
Broyden mixing:
rms(total) = 0.61788E-01 rms(broyden)= 0.61756E-01
rms(prec ) = 0.83795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
3.4384 2.2120 1.2001 1.2001 0.8771 0.8771 0.3507 0.3507 0.5541 0.5541
0.4668 0.4668 0.3732 0.3732 0.3132 0.3132 0.1550 0.1550 0.2067 0.2067
0.1568 0.1568 0.1562 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.30271656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74000692
PAW double counting = 1698.50520838 -1598.32449120
entropy T*S EENTRO = -0.31372057
eigenvalues EBANDS = -525.75950098
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05556035 eV
energy without entropy = -38.74183978 energy(sigma->0) = -38.95098683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1371477E-02 (-0.1131787E-03)
number of electron 64.0000042 magnetization
augmentation part -0.5404206 magnetization
Broyden mixing:
rms(total) = 0.82919E-01 rms(broyden)= 0.82908E-01
rms(prec ) = 0.11270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
3.7131 2.2258 1.6725 0.9798 0.9798 0.7890 0.3507 0.3507 0.5906 0.5906
0.4600 0.4600 0.5018 0.3132 0.3132 0.3741 0.3741 0.1550 0.1550 0.2068
0.2068 0.1568 0.1568 0.1562 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.26157147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73211970
PAW double counting = 1699.32124616 -1599.13951584
entropy T*S EENTRO = -0.31246263
eigenvalues EBANDS = -525.79640140
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05693183 eV
energy without entropy = -38.74446920 energy(sigma->0) = -38.95277762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3420609E-03 (-0.2554919E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5650533 magnetization
Broyden mixing:
rms(total) = 0.51496E-01 rms(broyden)= 0.51455E-01
rms(prec ) = 0.71708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6235
4.0733 2.4437 1.7587 0.9901 0.9901 0.8436 0.7333 0.7333 0.3507 0.3507
0.4602 0.4602 0.4874 0.4874 0.3132 0.3132 0.3748 0.3748 0.1550 0.1550
0.2068 0.2068 0.1568 0.1568 0.1562 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.35570428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73673929
PAW double counting = 1700.12241511 -1599.94162957
entropy T*S EENTRO = -0.31934693
eigenvalues EBANDS = -525.69940116
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05727389 eV
energy without entropy = -38.73792696 energy(sigma->0) = -38.95082491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.6666321E-03 (-0.2460895E-04)
number of electron 64.0000041 magnetization
augmentation part -0.5651439 magnetization
Broyden mixing:
rms(total) = 0.45930E-01 rms(broyden)= 0.45927E-01
rms(prec ) = 0.64033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
4.0817 2.6835 1.9631 0.9837 0.9837 0.9662 0.9662 0.7091 0.3507 0.3507
0.4612 0.4612 0.5571 0.5571 0.3132 0.3132 0.4335 0.3732 0.3732 0.1550
0.1550 0.2068 0.2068 0.1568 0.1568 0.1562 0.1131 0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.38240465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73874207
PAW double counting = 1700.74641449 -1600.56618947
entropy T*S EENTRO = -0.31930063
eigenvalues EBANDS = -525.67485597
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05794052 eV
energy without entropy = -38.73863989 energy(sigma->0) = -38.95150698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 538
total energy-change (2. order) :-0.2782437E-03 (-0.2088159E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5448595 magnetization
Broyden mixing:
rms(total) = 0.40503E-01 rms(broyden)= 0.40387E-01
rms(prec ) = 0.56673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
4.0992 2.7954 1.9669 1.2691 0.9242 0.9242 0.8922 0.6726 0.6726 0.3507
0.3507 0.4606 0.4606 0.4932 0.4932 0.3132 0.3132 0.3779 0.3779 0.3768
0.1550 0.1550 0.2068 0.2068 0.1568 0.1568 0.1562 0.1131 0.1185 0.0449
0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.29687468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73591734
PAW double counting = 1700.74454848 -1600.56342100
entropy T*S EENTRO = -0.31890430
eigenvalues EBANDS = -525.75913825
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05821876 eV
energy without entropy = -38.73931446 energy(sigma->0) = -38.95191733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4150547E-03 (-0.1769505E-03)
number of electron 64.0000040 magnetization
augmentation part -0.5623856 magnetization
Broyden mixing:
rms(total) = 0.70505E-01 rms(broyden)= 0.70471E-01
rms(prec ) = 0.95910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
4.3274 2.8625 2.0318 1.4588 1.0021 0.9301 0.9301 0.7007 0.7007 0.3507
0.3507 0.4612 0.4612 0.5303 0.5303 0.3132 0.3132 0.4176 0.4176 0.3696
0.3696 0.1550 0.1550 0.2068 0.2068 0.1568 0.1568 0.1562 0.1131 0.1185
0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.35168686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73805393
PAW double counting = 1700.76744705 -1600.58697133
entropy T*S EENTRO = -0.32505397
eigenvalues EBANDS = -525.70007628
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05863382 eV
energy without entropy = -38.73357985 energy(sigma->0) = -38.95028249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) : 0.3752947E-03 (-0.1983625E-04)
number of electron 64.0000040 magnetization
augmentation part -0.5670562 magnetization
Broyden mixing:
rms(total) = 0.54019E-01 rms(broyden)= 0.54014E-01
rms(prec ) = 0.73245E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
4.5525 3.0610 2.0499 1.6176 1.0415 1.0415 0.7271 0.7271 0.7597 0.7597
0.3507 0.3507 0.4615 0.4615 0.5420 0.5420 0.3132 0.3132 0.4382 0.3813
0.3813 0.3823 0.1550 0.1550 0.2068 0.2068 0.1568 0.1568 0.1562 0.1131
0.1185 0.0449 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.38084845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74018947
PAW double counting = 1700.85729028 -1600.67679009
entropy T*S EENTRO = -0.32516514
eigenvalues EBANDS = -525.67258826
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05825852 eV
energy without entropy = -38.73309339 energy(sigma->0) = -38.94987014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) : 0.4461640E-04 (-0.2359024E-03)
number of electron 64.0000041 magnetization
augmentation part -0.5506213 magnetization
Broyden mixing:
rms(total) = 0.24764E-01 rms(broyden)= 0.24640E-01
rms(prec ) = 0.33546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
4.9813 3.0175 2.0765 2.0765 1.1212 1.1212 0.9065 0.9065 0.6500 0.6500
0.3507 0.3507 0.5851 0.5851 0.4615 0.4615 0.4467 0.4467 0.3132 0.3132
0.3763 0.3763 0.3633 0.1550 0.1550 0.2068 0.2068 0.1568 0.1568 0.1562
0.0449 0.1131 0.1185 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.34429683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73874950
PAW double counting = 1700.88441139 -1600.70317000
entropy T*S EENTRO = -0.31851879
eigenvalues EBANDS = -525.71504284
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05821391 eV
energy without entropy = -38.73969512 energy(sigma->0) = -38.95204098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.1968928E-03 (-0.4042694E-04)
number of electron 64.0000041 magnetization
augmentation part -0.5557843 magnetization
Broyden mixing:
rms(total) = 0.89771E-02 rms(broyden)= 0.89606E-02
rms(prec ) = 0.12442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
5.0724 3.0635 2.0750 2.0750 1.1190 1.1190 0.9241 0.9241 0.3507 0.3507
0.6701 0.6701 0.4615 0.4615 0.5772 0.5772 0.5079 0.5079 0.3132 0.3132
0.4253 0.3803 0.3803 0.3650 0.1550 0.1550 0.2068 0.2068 0.1568 0.1568
0.1562 0.0449 0.1131 0.1185 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.34990719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73799796
PAW double counting = 1700.71820465 -1600.53686828
entropy T*S EENTRO = -0.32099749
eigenvalues EBANDS = -525.70649411
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05841080 eV
energy without entropy = -38.73741331 energy(sigma->0) = -38.95141164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.1368468E-04 (-0.1226113E-05)
number of electron 64.0000041 magnetization
augmentation part -0.5550477 magnetization
Broyden mixing:
rms(total) = 0.78148E-02 rms(broyden)= 0.78141E-02
rms(prec ) = 0.10945E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7382
5.2276 3.1618 2.1456 2.1456 1.1095 1.1095 0.9761 0.9761 0.6784 0.6784
0.7230 0.7230 0.3507 0.3507 0.4615 0.4615 0.5719 0.5719 0.3132 0.3132
0.4328 0.4328 0.3762 0.3762 0.3671 0.1550 0.1550 0.2068 0.2068 0.1568
0.1568 0.1562 0.0449 0.1131 0.1185 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.34826105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73805743
PAW double counting = 1700.65537841 -1600.47387894
entropy T*S EENTRO = -0.32077724
eigenvalues EBANDS = -525.70859675
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05842448 eV
energy without entropy = -38.73764724 energy(sigma->0) = -38.95149874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) :-0.7448833E-05 (-0.5463241E-05)
number of electron 64.0000041 magnetization
augmentation part -0.5550477 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.24633778
-Hartree energ DENC = -1292.35733546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73834161
PAW double counting = 1700.65316055 -1600.47168608
entropy T*S EENTRO = -0.32028591
eigenvalues EBANDS = -525.70028029
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05843193 eV
energy without entropy = -38.73814602 energy(sigma->0) = -38.95166996
--------------------------------------------------------------------------------------------------------
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 -74.0318 3 -74.1483 4 -96.2341 5 -95.8685
6 -96.0849 7 -95.5560 8 -94.7963 9 -95.7409 10 -79.0099
11 -39.8927 12 -40.6886 13 -39.8692 14 -40.7882 15 -40.0290
16 -40.3449 17 -40.3533 18 -40.8554 19 -40.3631 20 -42.8837
21 -40.7718 22 -40.9490 23 -40.9447 24 -40.3256 25 -41.0075
26 -40.7523 27 -41.0344 28 -40.6254 29 -41.0151
E-fermi : -4.8666 XC(G=0): -3.1465 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7478 2.00000
2 -16.5884 2.00000
3 -16.3700 2.00000
4 -16.3472 2.00000
5 -12.9918 2.00000
6 -11.7470 2.00000
7 -11.6443 2.00000
8 -11.5804 2.00000
9 -11.5414 2.00000
10 -10.9905 2.00000
11 -7.2871 2.00000
12 -7.1909 2.00000
13 -6.5785 2.00000
14 -6.5029 2.00000
15 -6.4242 2.00000
16 -6.3460 2.00000
17 -5.9790 2.00000
18 -5.6997 2.00000
19 -5.5811 2.00001
20 -5.4139 2.00076
21 -5.3372 2.00436
22 -5.2228 2.03033
23 -5.1542 2.06060
24 -5.0672 2.05080
25 -5.0448 2.01962
26 -5.0010 1.89922
27 -4.9849 1.83244
28 -4.9664 1.73910
29 -4.9319 1.52149
30 -4.9183 1.42187
31 -4.8930 1.22079
32 -4.8873 1.17427
33 -4.8565 0.91417
34 -4.8443 0.81216
35 -4.8289 0.68727
36 -4.8049 0.50444
37 -4.7711 0.28463
38 -4.7483 0.16767
39 -4.6515 -0.06260
40 -4.6174 -0.07078
41 -4.5503 -0.04783
42 -4.4362 -0.00949
43 -4.3266 -0.00090
44 -4.2459 -0.00010
45 -4.1820 -0.00001
46 -4.0797 -0.00000
47 -3.9550 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7477 2.00000
2 -16.5884 2.00000
3 -16.3700 2.00000
4 -16.3471 2.00000
5 -12.9917 2.00000
6 -11.7470 2.00000
7 -11.6443 2.00000
8 -11.5804 2.00000
9 -11.5413 2.00000
10 -10.9905 2.00000
11 -7.2880 2.00000
12 -7.1911 2.00000
13 -6.5789 2.00000
14 -6.5008 2.00000
15 -6.4262 2.00000
16 -6.3439 2.00000
17 -5.9823 2.00000
18 -5.6942 2.00000
19 -5.5866 2.00000
20 -5.4033 2.00098
21 -5.3554 2.00297
22 -5.1998 2.04009
23 -5.1563 2.05977
24 -5.0693 2.05293
25 -5.0408 2.01209
26 -4.9958 1.87923
27 -4.9897 1.85359
28 -4.9524 1.65706
29 -4.9160 1.40443
30 -4.9112 1.36710
31 -4.9006 1.28332
32 -4.8688 1.01884
33 -4.8645 0.98188
34 -4.8561 0.91093
35 -4.8285 0.68363
36 -4.8059 0.51165
37 -4.7701 0.27916
38 -4.7513 0.18145
39 -4.6741 -0.04165
40 -4.6299 -0.07036
41 -4.5701 -0.05685
42 -4.4330 -0.00895
43 -4.3267 -0.00091
44 -4.2431 -0.00010
45 -4.1769 -0.00001
46 -4.0823 -0.00000
47 -3.9651 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7477 2.00000
2 -16.5884 2.00000
3 -16.3700 2.00000
4 -16.3471 2.00000
5 -12.9917 2.00000
6 -11.7468 2.00000
7 -11.6444 2.00000
8 -11.5804 2.00000
9 -11.5414 2.00000
10 -10.9905 2.00000
11 -7.2869 2.00000
12 -7.1909 2.00000
13 -6.5779 2.00000
14 -6.5031 2.00000
15 -6.4241 2.00000
16 -6.3455 2.00000
17 -5.9788 2.00000
18 -5.7008 2.00000
19 -5.5816 2.00001
20 -5.4145 2.00074
21 -5.3377 2.00431
22 -5.2031 2.03863
23 -5.1271 2.06925
24 -5.0980 2.06936
25 -5.0653 2.04890
26 -5.0221 1.96805
27 -4.9794 1.80622
28 -4.9474 1.62572
29 -4.9379 1.56316
30 -4.9296 1.50470
31 -4.9047 1.31599
32 -4.8763 1.08207
33 -4.8507 0.86591
34 -4.8365 0.74813
35 -4.8265 0.66800
36 -4.7861 0.37579
37 -4.7664 0.25853
38 -4.7528 0.18874
39 -4.6495 -0.06375
40 -4.6187 -0.07085
41 -4.5562 -0.05058
42 -4.4381 -0.00981
43 -4.3294 -0.00097
44 -4.2463 -0.00010
45 -4.1829 -0.00001
46 -4.0826 -0.00000
47 -3.9643 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7476 2.00000
2 -16.5883 2.00000
3 -16.3700 2.00000
4 -16.3471 2.00000
5 -12.9917 2.00000
6 -11.7468 2.00000
7 -11.6445 2.00000
8 -11.5804 2.00000
9 -11.5413 2.00000
10 -10.9905 2.00000
11 -7.2878 2.00000
12 -7.1911 2.00000
13 -6.5782 2.00000
14 -6.5010 2.00000
15 -6.4261 2.00000
16 -6.3434 2.00000
17 -5.9821 2.00000
18 -5.6950 2.00000
19 -5.5871 2.00000
20 -5.4022 2.00101
21 -5.3555 2.00296
22 -5.1616 2.05751
23 -5.1535 2.06091
24 -5.1031 2.07033
25 -5.0683 2.05191
26 -5.0173 1.95419
27 -4.9607 1.70669
28 -4.9500 1.64232
29 -4.9186 1.42376
30 -4.9144 1.39210
31 -4.8991 1.27084
32 -4.8758 1.07790
33 -4.8591 0.93678
34 -4.8475 0.83901
35 -4.8231 0.64135
36 -4.8000 0.46923
37 -4.7628 0.23896
38 -4.7515 0.18264
39 -4.6726 -0.04343
40 -4.6307 -0.07025
41 -4.5755 -0.05917
42 -4.4339 -0.00909
43 -4.3297 -0.00098
44 -4.2431 -0.00010
45 -4.1777 -0.00001
46 -4.0863 -0.00000
47 -3.9557 -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 -229.32337 90.57282 -321.49787 6.34005 -54.72698 6.16154
Hartree 362.43046 654.66472 275.51678 -3.48277 -55.44843 -3.79211
E(xc) -195.13087 -195.32328 -195.10324 -0.09887 -0.33217 -0.04272
Local -766.80443 -1373.94128 -584.08438 -8.32608 108.64082 -7.65063
n-local 165.64893 171.90177 164.18534 3.15031 4.61524 1.38825
augment -33.34960 -34.10767 -32.88063 -0.62842 -0.51191 -0.15404
Kinetic 664.83486 655.68347 661.17933 7.45526 4.31552 4.92359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2247351 -25.0801653 -27.2153732 4.4094874 6.5520856 0.8338842
in kB -19.4521648 -18.6031816 -20.1869694 3.2707318 4.8600014 0.6185326
external PRESSURE = -19.4141053 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
-----------------------------------------------------------------------------------------------
0.152E+02 0.361E+01 0.196E+02 -.146E+02 -.122E+01 -.285E+02 -.638E-01 -.360E+01 0.136E+02 -.150E-02 -.631E-02 0.887E-02
0.174E+02 0.210E+02 -.232E+02 -.155E+02 -.235E+02 0.256E+02 -.295E+01 0.402E+01 -.353E+01 -.102E-01 0.637E-02 0.503E-02
-.179E+02 -.135E+02 0.828E+01 0.173E+02 0.144E+02 -.790E+01 0.117E+01 -.164E+01 -.753E+00 0.175E-01 0.185E-02 0.834E-02
0.712E+00 -.147E+02 -.245E+02 -.599E-01 0.153E+02 0.264E+02 -.123E+01 -.996E+00 -.313E+01 -.143E-02 -.156E-02 0.992E-02
-.266E+02 0.480E+01 0.222E+02 0.229E+02 -.696E+01 -.204E+02 0.511E+01 0.311E+01 -.281E+01 0.164E-01 -.306E-02 0.332E-02
-.235E+02 -.403E+01 -.166E+02 0.250E+02 0.473E+01 0.174E+02 -.228E+01 -.108E+01 -.112E+01 0.614E-02 0.321E-02 -.467E-02
-.297E+02 0.167E+01 -.445E+02 0.302E+02 -.224E+01 0.476E+02 -.175E+01 0.685E+00 -.536E+01 0.388E-02 -.228E-02 0.125E-02
0.372E+02 0.256E+02 0.165E+02 -.393E+02 -.288E+02 -.133E+02 -.164E+01 -.296E+01 -.785E+01 -.120E-01 -.226E-03 0.170E-02
0.207E+02 -.939E+01 0.193E+02 -.234E+02 0.120E+02 -.180E+02 0.462E+01 -.466E+01 -.213E+01 -.101E-01 0.180E-01 -.189E-02
-.686E+01 0.712E+01 0.246E+02 0.740E+01 -.720E+01 -.248E+02 -.795E+00 0.177E+00 0.209E+00 0.254E-01 -.181E-02 0.602E-02
-.261E+01 0.470E+01 0.105E+02 0.221E+01 -.419E+01 -.102E+02 -.820E+00 0.131E+01 0.231E+00 -.403E-02 0.141E-01 -.642E-02
-.318E+01 -.165E+01 0.270E+01 0.312E+01 0.160E+01 -.261E+01 0.279E-02 0.141E-01 -.759E-02 0.891E-03 -.295E-02 0.372E-02
-.136E+02 -.306E+01 0.128E+02 0.129E+02 0.259E+01 -.121E+02 -.944E+00 -.661E+00 0.797E+00 0.675E-02 0.277E-02 0.136E-02
0.980E+01 -.344E+01 -.911E+01 -.991E+01 0.266E+01 0.856E+01 0.795E-02 -.698E-01 -.150E+00 -.436E-03 -.165E-02 0.505E-04
-.192E+01 0.421E+00 -.681E+00 0.179E+01 -.409E+00 0.100E+01 -.366E-01 0.444E-01 0.791E-01 -.395E-03 0.128E-02 -.236E-02
-.861E+01 -.117E+01 0.404E+01 0.831E+01 0.127E+01 -.405E+01 -.858E-01 0.109E+00 0.237E-01 0.575E-02 0.267E-02 0.460E-03
-.417E+01 -.626E+00 -.440E+01 0.446E+01 0.737E+00 0.438E+01 0.305E-01 -.210E-01 0.296E-01 0.474E-02 -.275E-03 -.745E-03
0.357E+01 0.192E+01 -.390E+01 -.338E+01 -.162E+01 0.380E+01 0.991E-02 0.650E-01 -.561E-02 0.143E-03 -.323E-03 -.740E-03
0.744E+01 -.156E+01 0.456E+01 -.686E+01 0.164E+01 -.380E+01 0.776E-01 -.649E-01 0.238E+00 -.795E-02 -.438E-02 0.609E-02
-.201E+01 -.178E+02 -.122E+02 0.734E+01 0.281E+02 0.180E+02 -.185E+01 -.376E+01 -.236E+01 -.345E-02 -.274E-03 0.658E-03
-.799E+00 -.400E+01 0.165E+01 0.884E+00 0.348E+01 -.189E+01 0.819E-01 -.144E+00 0.288E-01 -.115E-01 0.493E-02 0.497E-04
0.354E+01 -.320E+01 0.121E+02 -.339E+01 0.261E+01 -.114E+02 0.698E-01 -.142E+00 0.303E+00 -.398E-02 0.175E-03 0.213E-03
0.126E+02 0.118E+02 -.208E+02 -.116E+02 -.105E+02 0.187E+02 0.468E+00 0.562E+00 -.668E+00 -.175E-02 -.237E-02 0.170E-02
0.724E+01 -.307E+01 -.692E+01 -.696E+01 0.307E+01 0.688E+01 0.467E-01 -.794E-01 -.109E-01 -.245E-02 0.824E-03 0.122E-03
0.150E+02 -.313E+01 0.830E+01 -.143E+02 0.236E+01 -.679E+01 0.165E+00 -.130E+00 0.272E+00 0.264E-03 -.258E-02 0.380E-02
-.413E+01 -.213E+01 -.941E+00 0.376E+01 0.403E+00 0.101E+01 -.120E+00 -.304E+00 0.213E-01 0.849E-03 -.868E-03 -.105E-02
-.314E+01 0.428E+01 -.262E+01 0.327E+01 -.273E+01 0.264E+01 0.571E-01 0.357E+00 0.149E-01 0.179E-02 -.244E-02 -.304E-02
0.397E+01 0.385E+01 0.919E+01 -.432E+01 -.295E+01 -.890E+01 -.349E-01 0.135E+00 0.890E-01 -.258E-02 -.159E-03 -.276E-03
-.282E+01 0.532E+01 0.773E+01 0.269E+01 -.463E+01 -.724E+01 -.269E-01 0.543E-01 0.451E-01 -.357E-02 0.858E-02 0.535E-02
-----------------------------------------------------------------------------------------------
0.269E+01 0.964E+01 0.138E+02 0.799E-14 -.284E-13 -.266E-14 -.270E+01 -.967E+01 -.139E+02 0.133E-01 0.312E-01 0.468E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16076 11.77219 7.69905 0.514126 -1.207016 4.771586
14.40733 7.87137 9.37735 -1.062221 1.492314 -1.108441
7.12403 4.98276 5.22153 0.575838 -0.711638 -0.365125
1.30069 3.76487 9.25154 -0.577789 -0.369196 -1.227667
3.79014 0.73083 5.89776 1.385615 0.953312 -1.012689
6.51853 1.44305 10.03715 -0.765812 -0.372093 -0.337545
2.85294 0.13609 9.80244 -1.276759 0.114372 -2.188942
11.94375 1.40172 7.02410 -3.710642 -6.148942 -4.673706
0.41306 9.12526 3.96970 1.928946 -2.036982 -0.865931
2.18875 5.29631 4.67815 -0.222232 0.100720 0.073748
1.37559 7.50112 3.66113 -1.228418 1.840475 0.518042
7.61773 7.86681 2.11478 -0.054898 -0.042931 0.087358
5.13556 1.61742 4.78152 -1.624985 -1.126200 1.465300
12.64351 10.75163 9.75321 -0.098576 -0.847923 -0.699883
1.71244 9.66450 0.70574 -0.163992 0.058332 0.400701
4.12074 8.93003 4.06455 -0.377647 0.211106 0.015661
4.48157 6.61444 8.84735 0.325317 0.090128 0.010627
10.09609 9.09444 9.99827 0.206266 0.368845 -0.108040
14.96006 3.80244 6.43413 0.656501 0.004998 1.004013
12.44385 2.38029 7.61917 3.482057 6.468876 3.432508
10.01378 3.78395 5.57741 0.155594 -0.656560 -0.209479
11.74067 2.20158 4.43734 0.209663 -0.735625 0.988343
0.45163 10.88017 9.02287 1.389975 1.865158 -2.749623
12.28453 4.22302 9.34629 0.324558 -0.072910 -0.049688
13.29275 9.36800 8.26343 0.872803 -0.895333 1.783349
7.44342 9.76844 8.87468 -0.493980 -2.031425 0.094157
6.86071 7.91808 8.83900 0.181439 1.908065 0.035029
12.77778 0.12460 4.20353 -0.386454 1.030293 0.379514
8.32691 2.47375 3.77377 -0.164291 0.747783 0.536824
-----------------------------------------------------------------------------------
total drift: 0.005093 0.003793 -0.009285
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0584319333 eV
energy without entropy= -38.7381460215 energy(sigma->0) = -38.95166996
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.703
3 1.142 1.554 0.000 2.695
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 1.417
7 0.938 0.446 0.004 1.388
8 0.922 0.658 0.058 1.639
9 0.939 0.459 0.009 1.407
10 1.324 2.530 0.000 3.854
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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): 39.148
User time (sec): 37.469
System time (sec): 1.679
Elapsed time (sec): 39.261
Maximum memory used (kb): 1233064.
Average memory used (kb): N/A
Minor page faults: 218781
Major page faults: 0
Voluntary context switches: 507