./iterations/neb1_max2_image01_iter129_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 23:45:15
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 0.078 0.981 0.642-
2 0.960 0.656 0.782-
3 0.474 0.416 0.435-
4 0.087 0.313 0.771-
5 0.253 0.061 0.491-
6 0.435 0.120 0.836-
7 0.190 0.012 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.027 0.761 0.331-
10 0.147 0.440 0.390-
11 0.092 0.625 0.305-
12 0.508 0.655 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 0.998 0.317 0.536-
20 0.829 0.199 0.635- 8 1.25
21 0.667 0.315 0.465-
22 0.783 0.184 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 0.851 0.011 0.350-
29 0.554 0.207 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)
0.077542110 0.980949500 0.641572920
0.960331440 0.656055810 0.781545120
0.474305320 0.416003660 0.435125570
0.087263660 0.313391610 0.770545750
0.252794140 0.060824320 0.491480410
0.434687300 0.120149160 0.836389750
0.189745060 0.011652540 0.816947800
0.796128010 0.116869660 0.585342540
0.027363250 0.760528260 0.330851280
0.147116030 0.439713150 0.389977260
0.092113500 0.624970270 0.304749100
0.508093050 0.655425630 0.176415500
0.342476830 0.134713300 0.398471140
0.843066430 0.895904730 0.812738700
0.114297980 0.805322040 0.058852270
0.274862990 0.744110400 0.338722780
0.298896080 0.551160350 0.737251210
0.673166300 0.757810220 0.833162860
0.997899090 0.316523340 0.536283750
0.829447030 0.198535200 0.634892750
0.667085660 0.315465370 0.464897720
0.782594930 0.183517860 0.369790340
0.029962860 0.906754920 0.751893510
0.818840580 0.351961180 0.778840640
0.886015390 0.780762560 0.688618060
0.496128600 0.814120450 0.739558950
0.457275160 0.659925860 0.736572180
0.851432500 0.010814310 0.350426180
0.554353670 0.206828870 0.314496010
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)
0.07754211 0.98094950 0.64157292
0.96033144 0.65605581 0.78154512
0.47430532 0.41600366 0.43512557
0.08726366 0.31339161 0.77054575
0.25279414 0.06082432 0.49148041
0.43468730 0.12014916 0.83638975
0.18974506 0.01165254 0.81694780
0.79612801 0.11686966 0.58534254
0.02736325 0.76052826 0.33085128
0.14711603 0.43971315 0.38997726
0.09211350 0.62497027 0.30474910
0.50809305 0.65542563 0.17641550
0.34247683 0.13471330 0.39847114
0.84306643 0.89590473 0.81273870
0.11429798 0.80532204 0.05885227
0.27486299 0.74411040 0.33872278
0.29889608 0.55116035 0.73725121
0.67316630 0.75781022 0.83316286
0.99789909 0.31652334 0.53628375
0.82944703 0.19853520 0.63489275
0.66708566 0.31546537 0.46489772
0.78259493 0.18351786 0.36979034
0.02996286 0.90675492 0.75189351
0.81884058 0.35196118 0.77884064
0.88601539 0.78076256 0.68861806
0.49612860 0.81412045 0.73955895
0.45727516 0.65992586 0.73657218
0.85143250 0.01081431 0.35042618
0.55435367 0.20682887 0.31449601
position of ions in cartesian coordinates (Angst):
1.16313165 11.77139400 7.69887504
14.40497160 7.87266972 9.37854144
7.11457980 4.99204392 5.22150684
1.30895490 3.76069932 9.24654900
3.79191210 0.72989184 5.89776492
6.52030950 1.44178992 10.03667700
2.84617590 0.13983048 9.80337360
11.94192015 1.40243592 7.02411048
0.41044875 9.12633912 3.97021536
2.20674045 5.27655780 4.67972712
1.38170250 7.49964324 3.65698920
7.62139575 7.86510756 2.11698600
5.13715245 1.61655960 4.78165368
12.64599645 10.75085676 9.75286440
1.71446970 9.66386448 0.70622724
4.12294485 8.92932480 4.06467336
4.48344120 6.61392420 8.84701452
10.09749450 9.09372264 9.99795432
14.96848635 3.79828008 6.43540500
12.44170545 2.38242240 7.61871300
10.00628490 3.78558444 5.57877264
11.73892395 2.20221432 4.43748408
0.44944290 10.88105904 9.02272212
12.28260870 4.22353416 9.34608768
13.29023085 9.36915072 8.26341672
7.44192900 9.76944540 8.87470740
6.85912740 7.91911032 8.83886616
12.77148750 0.12977172 4.20511416
8.31530505 2.48194644 3.77395212
--------------------------------------------------------------------------------------------------------
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 2425
Maximum index for augmentation-charges 4327 (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 : 384
total energy-change (2. order) : 0.2782494E+03 (-0.1430606E+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 = -460.30033885
-Hartree energ DENC = -1265.48337084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51365188
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01174966
eigenvalues EBANDS = -234.13415678
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.24941729 eV
energy without entropy = 278.26116695 energy(sigma->0) = 278.25333384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2490895E+03 (-0.2413715E+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 = -460.30033885
-Hartree energ DENC = -1265.48337084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51365188
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00768400
eigenvalues EBANDS = -483.22774722
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.15989251 eV
energy without entropy = 29.16757651 energy(sigma->0) = 29.16245384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 532
total energy-change (2. order) :-0.7335801E+02 (-0.6180308E+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 = -460.30033885
-Hartree energ DENC = -1265.48337084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51365188
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04675146
eigenvalues EBANDS = -556.64019613
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.19812094 eV
energy without entropy = -44.24487240 energy(sigma->0) = -44.21370476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1321872E+02 (-0.9909490E+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 = -460.30033885
-Hartree energ DENC = -1265.48337084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51365188
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17362193
eigenvalues EBANDS = -569.63854215
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.41684035 eV
energy without entropy = -57.24321842 energy(sigma->0) = -57.35896637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1495733E+01 (-0.1404071E+01)
number of electron 64.0000063 magnetization
augmentation part 0.7942672 magnetization
Broyden mixing:
rms(total) = 0.26221E+01 rms(broyden)= 0.26208E+01
rms(prec ) = 0.37337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1265.48337084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.51365188
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15334978
eigenvalues EBANDS = -571.15454755
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91257359 eV
energy without entropy = -58.75922381 energy(sigma->0) = -58.86145700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5829286E+02 (-0.6749896E+02)
number of electron 63.9999985 magnetization
augmentation part -2.1268795 magnetization
Broyden mixing:
rms(total) = 0.47799E+01 rms(broyden)= 0.47772E+01
rms(prec ) = 0.64963E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3406
0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1411.36741592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.67727492
PAW double counting = 1866.44159110 -1767.19293176
entropy T*S EENTRO = 0.01127036
eigenvalues EBANDS = -491.12087622
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.20543493 eV
energy without entropy = -117.21670529 energy(sigma->0) = -117.20919172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) : 0.6305073E+02 (-0.6015477E+01)
number of electron 64.0000032 magnetization
augmentation part -1.0622312 magnetization
Broyden mixing:
rms(total) = 0.27885E+01 rms(broyden)= 0.27876E+01
rms(prec ) = 0.38087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2465
0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1311.35263704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03112432
PAW double counting = 1723.66012324 -1623.69837643
entropy T*S EENTRO = 0.06186237
eigenvalues EBANDS = -524.20245582
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.15470677 eV
energy without entropy = -54.21656914 energy(sigma->0) = -54.17532756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) : 0.7500565E+01 (-0.3238022E+01)
number of electron 64.0000033 magnetization
augmentation part -0.8637729 magnetization
Broyden mixing:
rms(total) = 0.24600E+01 rms(broyden)= 0.24596E+01
rms(prec ) = 0.33900E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3077
0.3672 0.2780 0.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1306.51755495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.74564693
PAW double counting = 1721.88946973 -1621.88752240
entropy T*S EENTRO = 0.04161668
eigenvalues EBANDS = -521.27145030
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.65414172 eV
energy without entropy = -46.69575840 energy(sigma->0) = -46.66801395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.3040575E+01 (-0.6005341E+00)
number of electron 64.0000015 magnetization
augmentation part -1.3150488 magnetization
Broyden mixing:
rms(total) = 0.23229E+01 rms(broyden)= 0.23225E+01
rms(prec ) = 0.31576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3544
0.3801 0.3801 0.3287 0.3287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1308.94751332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.84664778
PAW double counting = 1699.65874266 -1599.69394101
entropy T*S EENTRO = -0.12954756
eigenvalues EBANDS = -515.69360772
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.61356659 eV
energy without entropy = -43.48401903 energy(sigma->0) = -43.57038407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2849717E+01 (-0.3074437E+01)
number of electron 64.0000050 magnetization
augmentation part -0.3565958 magnetization
Broyden mixing:
rms(total) = 0.19328E+01 rms(broyden)= 0.19311E+01
rms(prec ) = 0.27612E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
0.4285 0.4285 0.3410 0.3410 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1294.84419927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.10216538
PAW double counting = 1652.51074784 -1552.39780839
entropy T*S EENTRO = -0.06282212
eigenvalues EBANDS = -526.41758609
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.76385007 eV
energy without entropy = -40.70102795 energy(sigma->0) = -40.74290937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4225136E+01 (-0.3403642E+01)
number of electron 64.0000011 magnetization
augmentation part -0.7131490 magnetization
Broyden mixing:
rms(total) = 0.31314E+01 rms(broyden)= 0.31293E+01
rms(prec ) = 0.42832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3749
0.7909 0.3263 0.3263 0.3487 0.3487 0.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1288.22504045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.61957629
PAW double counting = 1612.50491039 -1512.34777754
entropy T*S EENTRO = -0.05262782
eigenvalues EBANDS = -536.83367954
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.98898608 eV
energy without entropy = -44.93635826 energy(sigma->0) = -44.97144348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2330238E+01 (-0.1360885E+01)
number of electron 64.0000057 magnetization
augmentation part 0.2342598 magnetization
Broyden mixing:
rms(total) = 0.20613E+01 rms(broyden)= 0.20599E+01
rms(prec ) = 0.29076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3516
0.8814 0.3267 0.3267 0.3349 0.3349 0.1442 0.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1287.68072684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.41647173
PAW double counting = 1655.55253651 -1555.35831407
entropy T*S EENTRO = 0.03245321
eigenvalues EBANDS = -534.96682114
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.65874802 eV
energy without entropy = -42.69120123 energy(sigma->0) = -42.66956575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) : 0.2464861E+01 (-0.3294754E+00)
number of electron 64.0000014 magnetization
augmentation part -0.6131838 magnetization
Broyden mixing:
rms(total) = 0.17893E+01 rms(broyden)= 0.17881E+01
rms(prec ) = 0.24259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3644
1.0604 0.3348 0.3348 0.3537 0.3537 0.1932 0.1932 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1293.17667002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.64364988
PAW double counting = 1672.79004709 -1572.65176135
entropy T*S EENTRO = -0.17031803
eigenvalues EBANDS = -526.97448682
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.19388666 eV
energy without entropy = -40.02356863 energy(sigma->0) = -40.13711399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.7048564E-01 (-0.3652066E+00)
number of electron 64.0000007 magnetization
augmentation part -1.1388655 magnetization
Broyden mixing:
rms(total) = 0.23656E+01 rms(broyden)= 0.23649E+01
rms(prec ) = 0.33301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3335
0.9819 0.3310 0.3310 0.3435 0.3435 0.2385 0.2385 0.0966 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1296.70225005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.75935540
PAW double counting = 1689.20669711 -1589.07052481
entropy T*S EENTRO = -0.08167100
eigenvalues EBANDS = -523.58066025
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.12340102 eV
energy without entropy = -40.04173003 energy(sigma->0) = -40.09617736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.2574212E+00 (-0.5645000E+00)
number of electron 64.0000017 magnetization
augmentation part -0.5443288 magnetization
Broyden mixing:
rms(total) = 0.21375E+01 rms(broyden)= 0.21364E+01
rms(prec ) = 0.29364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
1.0667 0.3575 0.3575 0.5038 0.3214 0.3214 0.2157 0.2157 0.0925 0.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1293.72781032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.50751300
PAW double counting = 1680.31440244 -1580.16394654
entropy T*S EENTRO = -0.14131543
eigenvalues EBANDS = -526.00047559
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.86597985 eV
energy without entropy = -39.72466441 energy(sigma->0) = -39.81887470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) : 0.2255982E+00 (-0.1967297E+00)
number of electron 64.0000045 magnetization
augmentation part -0.1005907 magnetization
Broyden mixing:
rms(total) = 0.14387E+01 rms(broyden)= 0.14363E+01
rms(prec ) = 0.20427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3741
1.3951 0.3530 0.3530 0.3788 0.3788 0.4053 0.2597 0.2597 0.1525 0.0941
0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.27971267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.32797385
PAW double counting = 1689.68492157 -1589.49488981
entropy T*S EENTRO = -0.01974439
eigenvalues EBANDS = -527.20458281
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.64038167 eV
energy without entropy = -39.62063728 energy(sigma->0) = -39.63380020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8816926E-01 (-0.4799068E+00)
number of electron 64.0000036 magnetization
augmentation part -0.7852387 magnetization
Broyden mixing:
rms(total) = 0.16690E+01 rms(broyden)= 0.16668E+01
rms(prec ) = 0.23159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3976
1.6819 0.6370 0.3482 0.3482 0.3546 0.3546 0.2876 0.2876 0.1724 0.1129
0.0928 0.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1296.03112396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.38281569
PAW double counting = 1710.50809264 -1610.33118453
entropy T*S EENTRO = -0.04605032
eigenvalues EBANDS = -523.38041452
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.55221241 eV
energy without entropy = -39.50616209 energy(sigma->0) = -39.53686230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4402702E+00 (-0.1313696E+00)
number of electron 64.0000041 magnetization
augmentation part -0.6843582 magnetization
Broyden mixing:
rms(total) = 0.18392E+01 rms(broyden)= 0.18390E+01
rms(prec ) = 0.25395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.8599 0.7815 0.3503 0.3503 0.3570 0.3264 0.3264 0.2453 0.2453 0.1499
0.1143 0.1010 0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1295.69239927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.31080178
PAW double counting = 1719.82831150 -1619.64999739
entropy T*S EENTRO = -0.01989873
eigenvalues EBANDS = -524.11495311
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.99248264 eV
energy without entropy = -39.97258391 energy(sigma->0) = -39.98584973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.2197897E+00 (-0.5631756E-01)
number of electron 64.0000041 magnetization
augmentation part -0.6851821 magnetization
Broyden mixing:
rms(total) = 0.17952E+01 rms(broyden)= 0.17951E+01
rms(prec ) = 0.24769E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
1.8690 0.7635 0.3562 0.3562 0.4408 0.3518 0.3518 0.2603 0.2603 0.1702
0.1555 0.0975 0.0975 0.0904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1294.03800200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.16914813
PAW double counting = 1718.06934318 -1617.87381837
entropy T*S EENTRO = -0.02585358
eigenvalues EBANDS = -525.41916292
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.77269298 eV
energy without entropy = -39.74683940 energy(sigma->0) = -39.76407512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4265771E+00 (-0.3306254E-01)
number of electron 64.0000043 magnetization
augmentation part -0.5472587 magnetization
Broyden mixing:
rms(total) = 0.13686E+01 rms(broyden)= 0.13684E+01
rms(prec ) = 0.18729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4059
1.8923 0.7650 0.5748 0.3595 0.3595 0.4042 0.4042 0.2561 0.2561 0.2511
0.1454 0.1332 0.1003 0.1003 0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1293.62949142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.13318927
PAW double counting = 1712.44427928 -1612.25192852
entropy T*S EENTRO = -0.13130244
eigenvalues EBANDS = -525.25651461
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.34611586 eV
energy without entropy = -39.21481341 energy(sigma->0) = -39.30234837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) : 0.2770065E+00 (-0.1276951E+00)
number of electron 64.0000035 magnetization
augmentation part -0.3982040 magnetization
Broyden mixing:
rms(total) = 0.67913E+00 rms(broyden)= 0.67609E+00
rms(prec ) = 0.93759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
1.9664 1.2456 0.3588 0.3588 0.4387 0.4387 0.3732 0.3732 0.2517 0.2517
0.1564 0.1564 0.1024 0.1024 0.0872 0.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1293.21031756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.05037899
PAW double counting = 1702.01819576 -1601.83417897
entropy T*S EENTRO = -0.27309078
eigenvalues EBANDS = -525.16574939
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06910938 eV
energy without entropy = -38.79601860 energy(sigma->0) = -38.97807912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3498228E-01 (-0.2478095E-01)
number of electron 64.0000035 magnetization
augmentation part -0.3112668 magnetization
Broyden mixing:
rms(total) = 0.74783E+00 rms(broyden)= 0.74746E+00
rms(prec ) = 0.10413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4336
1.9751 1.4447 0.3587 0.3587 0.4418 0.3760 0.3760 0.4003 0.4003 0.2593
0.2593 0.1627 0.1627 0.1129 0.0981 0.0981 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.44878315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94264948
PAW double counting = 1698.83559836 -1598.65629854
entropy T*S EENTRO = -0.22901915
eigenvalues EBANDS = -525.89389124
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.10409165 eV
energy without entropy = -38.87507250 energy(sigma->0) = -39.02775194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1250708E+00 (-0.1469053E-01)
number of electron 64.0000040 magnetization
augmentation part -0.2115928 magnetization
Broyden mixing:
rms(total) = 0.10448E+01 rms(broyden)= 0.10446E+01
rms(prec ) = 0.14699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
1.9518 1.4472 0.5438 0.3590 0.3590 0.3914 0.3914 0.3981 0.3981 0.2611
0.2611 0.1646 0.1646 0.1200 0.0980 0.0980 0.0866 0.0968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1291.65584770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86978970
PAW double counting = 1695.22477752 -1595.04368223
entropy T*S EENTRO = -0.17728832
eigenvalues EBANDS = -526.79256406
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.22916250 eV
energy without entropy = -39.05187418 energy(sigma->0) = -39.17006639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) : 0.1370900E+00 (-0.1239855E-01)
number of electron 64.0000034 magnetization
augmentation part -0.3563808 magnetization
Broyden mixing:
rms(total) = 0.74239E+00 rms(broyden)= 0.74225E+00
rms(prec ) = 0.10422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
1.9775 1.4782 0.5331 0.3596 0.3596 0.4743 0.4743 0.4168 0.4168 0.2571
0.2571 0.2437 0.1465 0.1465 0.1475 0.1127 0.0988 0.0988 0.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.32760466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89942824
PAW double counting = 1696.45349961 -1596.28038130
entropy T*S EENTRO = -0.25053630
eigenvalues EBANDS = -525.93213064
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.09207246 eV
energy without entropy = -38.84153616 energy(sigma->0) = -39.00856036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.8226576E-02 (-0.5590689E-02)
number of electron 64.0000028 magnetization
augmentation part -0.4994924 magnetization
Broyden mixing:
rms(total) = 0.80479E+00 rms(broyden)= 0.80464E+00
rms(prec ) = 0.11128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
2.0017 1.4288 0.6040 0.3595 0.3595 0.4800 0.4800 0.4039 0.4039 0.2587
0.2587 0.2655 0.1578 0.1578 0.1246 0.1111 0.0989 0.0989 0.0864 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.66279912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89598821
PAW double counting = 1696.50641861 -1596.33525782
entropy T*S EENTRO = -0.28916220
eigenvalues EBANDS = -525.54468614
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08384589 eV
energy without entropy = -38.79468369 energy(sigma->0) = -38.98745849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3228324E-03 (-0.3221386E-03)
number of electron 64.0000029 magnetization
augmentation part -0.4790027 magnetization
Broyden mixing:
rms(total) = 0.75048E+00 rms(broyden)= 0.75048E+00
rms(prec ) = 0.10419E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
1.9868 1.6437 0.5862 0.5862 0.5756 0.3597 0.3597 0.3843 0.3843 0.2808
0.2808 0.2813 0.2813 0.2092 0.1741 0.1571 0.1185 0.1108 0.0988 0.0988
0.0864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.60474898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88919538
PAW double counting = 1696.53905442 -1596.36737611
entropy T*S EENTRO = -0.28617451
eigenvalues EBANDS = -525.59977150
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08416872 eV
energy without entropy = -38.79799420 energy(sigma->0) = -38.98877721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.2712840E-01 (-0.4735807E-02)
number of electron 64.0000032 magnetization
augmentation part -0.4493242 magnetization
Broyden mixing:
rms(total) = 0.51973E+00 rms(broyden)= 0.51963E+00
rms(prec ) = 0.73185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4602
2.3070 1.6657 0.7724 0.7348 0.7348 0.3595 0.3595 0.3997 0.3997 0.3272
0.3272 0.2649 0.2649 0.2370 0.1640 0.1640 0.1353 0.0864 0.0987 0.0987
0.1118 0.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.43805311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.84815105
PAW double counting = 1695.98839777 -1595.81363213
entropy T*S EENTRO = -0.29417407
eigenvalues EBANDS = -525.69338241
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05704032 eV
energy without entropy = -38.76286625 energy(sigma->0) = -38.95898230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2686541E-01 (-0.1621239E-01)
number of electron 64.0000031 magnetization
augmentation part -0.5932554 magnetization
Broyden mixing:
rms(total) = 0.15973E+00 rms(broyden)= 0.15755E+00
rms(prec ) = 0.21442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4624
2.3812 1.8738 0.7190 0.7190 0.7247 0.3595 0.3595 0.4121 0.4121 0.3511
0.3511 0.3084 0.2591 0.2591 0.1802 0.1802 0.1487 0.0864 0.0987 0.0987
0.1271 0.1155 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.88142708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.82335494
PAW double counting = 1697.80214123 -1597.62520629
entropy T*S EENTRO = -0.31472106
eigenvalues EBANDS = -525.17996923
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03017491 eV
energy without entropy = -38.71545385 energy(sigma->0) = -38.92526789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.1689930E-01 (-0.1564308E-02)
number of electron 64.0000031 magnetization
augmentation part -0.5503912 magnetization
Broyden mixing:
rms(total) = 0.72340E-01 rms(broyden)= 0.72162E-01
rms(prec ) = 0.10603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4878
2.5066 2.0154 0.8651 0.8651 0.5840 0.5840 0.3595 0.3595 0.4561 0.3917
0.3917 0.3189 0.3189 0.2598 0.2598 0.1898 0.1898 0.1536 0.1296 0.0864
0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.54836578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.77793220
PAW double counting = 1696.56022751 -1596.38118675
entropy T*S EENTRO = -0.31865540
eigenvalues EBANDS = -525.48267857
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04707421 eV
energy without entropy = -38.72841881 energy(sigma->0) = -38.94085574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2702089E-01 (-0.1268993E-01)
number of electron 64.0000036 magnetization
augmentation part -0.4742806 magnetization
Broyden mixing:
rms(total) = 0.46907E+00 rms(broyden)= 0.46876E+00
rms(prec ) = 0.63846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4910
2.6019 2.0403 0.7965 0.6826 0.6826 0.6719 0.6719 0.3595 0.3595 0.3917
0.3917 0.3202 0.3093 0.3093 0.2580 0.2580 0.1899 0.1899 0.1536 0.1290
0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.20546756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74336161
PAW double counting = 1697.68822141 -1597.50419669
entropy T*S EENTRO = -0.26572968
eigenvalues EBANDS = -525.87593678
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.07409510 eV
energy without entropy = -38.80836542 energy(sigma->0) = -38.98551854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.2303090E-01 (-0.1135506E-01)
number of electron 64.0000030 magnetization
augmentation part -0.6115863 magnetization
Broyden mixing:
rms(total) = 0.18385E+00 rms(broyden)= 0.18354E+00
rms(prec ) = 0.25508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
2.7457 2.1230 1.1980 0.9243 0.9243 0.6189 0.6189 0.3595 0.3595 0.3978
0.3978 0.3877 0.3877 0.3070 0.3070 0.2577 0.2577 0.1919 0.1919 0.1538
0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.63529256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76521210
PAW double counting = 1698.61641575 -1598.43772782
entropy T*S EENTRO = -0.32230098
eigenvalues EBANDS = -525.38302327
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05106420 eV
energy without entropy = -38.72876322 energy(sigma->0) = -38.94363054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.2762163E-02 (-0.3579306E-03)
number of electron 64.0000030 magnetization
augmentation part -0.6029049 magnetization
Broyden mixing:
rms(total) = 0.12739E+00 rms(broyden)= 0.12732E+00
rms(prec ) = 0.17818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
2.8737 2.1217 1.4090 0.9934 0.9934 0.5903 0.5903 0.3595 0.3595 0.3976
0.3976 0.4596 0.4135 0.4135 0.2990 0.2990 0.2574 0.2574 0.1912 0.1912
0.1538 0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.55992611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75318633
PAW double counting = 1699.65296276 -1599.47423205
entropy T*S EENTRO = -0.32354692
eigenvalues EBANDS = -525.44792294
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05382636 eV
energy without entropy = -38.73027944 energy(sigma->0) = -38.94597738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5556354E-04 (-0.7115425E-03)
number of electron 64.0000031 magnetization
augmentation part -0.5694825 magnetization
Broyden mixing:
rms(total) = 0.83948E-01 rms(broyden)= 0.83674E-01
rms(prec ) = 0.11365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
3.1334 2.2728 1.3126 1.0120 1.0120 0.5884 0.5884 0.6036 0.6036 0.3595
0.3595 0.3967 0.3967 0.4361 0.3048 0.3048 0.3136 0.2576 0.2576 0.1915
0.1915 0.1538 0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.35912261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73996835
PAW double counting = 1699.27373601 -1599.09323080
entropy T*S EENTRO = -0.32621069
eigenvalues EBANDS = -525.63467476
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05388192 eV
energy without entropy = -38.72767123 energy(sigma->0) = -38.94514502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.2644638E-02 (-0.3147876E-03)
number of electron 64.0000031 magnetization
augmentation part -0.5775413 magnetization
Broyden mixing:
rms(total) = 0.64598E-01 rms(broyden)= 0.64533E-01
rms(prec ) = 0.90102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5842
3.6283 2.2294 1.3879 1.0165 1.0165 0.9281 0.6479 0.6479 0.3595 0.3595
0.3973 0.3973 0.4556 0.4556 0.4225 0.3039 0.3039 0.2576 0.2576 0.2940
0.1914 0.1914 0.1538 0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.40674728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73678815
PAW double counting = 1699.96483437 -1599.78496224
entropy T*S EENTRO = -0.32094363
eigenvalues EBANDS = -525.59114851
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05652656 eV
energy without entropy = -38.73558293 energy(sigma->0) = -38.94954535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) : 0.1299946E-03 (-0.2797740E-03)
number of electron 64.0000031 magnetization
augmentation part -0.5466683 magnetization
Broyden mixing:
rms(total) = 0.37620E-01 rms(broyden)= 0.37478E-01
rms(prec ) = 0.52823E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
3.9278 2.2652 1.3390 1.3390 0.9952 0.9952 0.6320 0.6320 0.3595 0.3595
0.6253 0.3972 0.3972 0.4320 0.4320 0.4141 0.3034 0.3034 0.2576 0.2576
0.2699 0.1914 0.1914 0.1538 0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.24924705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72749997
PAW double counting = 1699.64388168 -1599.46215635
entropy T*S EENTRO = -0.31961573
eigenvalues EBANDS = -525.74241167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05639656 eV
energy without entropy = -38.73678083 energy(sigma->0) = -38.94985799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.5536562E-03 (-0.1544911E-03)
number of electron 64.0000032 magnetization
augmentation part -0.5540682 magnetization
Broyden mixing:
rms(total) = 0.48772E-01 rms(broyden)= 0.48713E-01
rms(prec ) = 0.66584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6544
4.4548 2.4714 1.7178 1.3125 1.3125 0.9423 0.9423 0.6103 0.6103 0.6085
0.3595 0.3595 0.3972 0.3972 0.4312 0.4312 0.3750 0.3033 0.3033 0.2576
0.2576 0.2580 0.1914 0.1914 0.1538 0.1291 0.0864 0.0987 0.0987 0.1121
0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.31505529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.72947570
PAW double counting = 1700.08138561 -1599.89996327
entropy T*S EENTRO = -0.31713593
eigenvalues EBANDS = -525.68130963
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05695022 eV
energy without entropy = -38.73981429 energy(sigma->0) = -38.95123824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.8909873E-04 (-0.1950271E-03)
number of electron 64.0000031 magnetization
augmentation part -0.5571416 magnetization
Broyden mixing:
rms(total) = 0.37022E-01 rms(broyden)= 0.36940E-01
rms(prec ) = 0.50801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6675
4.5822 2.7527 1.9492 1.2840 1.2840 0.9628 0.9628 0.6211 0.6211 0.3595
0.3595 0.5508 0.5508 0.3972 0.3972 0.4054 0.4054 0.3635 0.3032 0.3032
0.2576 0.2576 0.2562 0.1914 0.1914 0.1538 0.1291 0.0864 0.0987 0.0987
0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.31297589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73089036
PAW double counting = 1699.98958745 -1599.80808186
entropy T*S EENTRO = -0.32293341
eigenvalues EBANDS = -525.67917855
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05703932 eV
energy without entropy = -38.73410591 energy(sigma->0) = -38.94939485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5735489E-04 (-0.3312039E-04)
number of electron 64.0000031 magnetization
augmentation part -0.5589513 magnetization
Broyden mixing:
rms(total) = 0.17166E-01 rms(broyden)= 0.17149E-01
rms(prec ) = 0.23287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
4.6123 2.7406 1.9724 1.3394 1.3394 0.9446 0.9446 0.6188 0.6188 0.6056
0.6056 0.3595 0.3595 0.3971 0.3971 0.4082 0.4082 0.3793 0.3793 0.3031
0.3031 0.2576 0.2576 0.2579 0.1914 0.1914 0.1538 0.1291 0.0864 0.0987
0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.33177019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73243429
PAW double counting = 1700.09164763 -1599.91001867
entropy T*S EENTRO = -0.32231034
eigenvalues EBANDS = -525.66273198
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05709667 eV
energy without entropy = -38.73478633 energy(sigma->0) = -38.94965989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.6092894E-04 (-0.6988737E-05)
number of electron 64.0000031 magnetization
augmentation part -0.5549819 magnetization
Broyden mixing:
rms(total) = 0.13849E-01 rms(broyden)= 0.13844E-01
rms(prec ) = 0.18993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
4.7457 2.9339 1.9648 1.2983 1.2615 1.2615 0.9284 0.9284 0.6078 0.6078
0.3595 0.3595 0.5956 0.5956 0.3971 0.3971 0.4201 0.4201 0.4083 0.3531
0.3032 0.3032 0.2576 0.2576 0.2573 0.1914 0.1914 0.1538 0.1291 0.0864
0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.31631733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73172991
PAW double counting = 1700.05347696 -1599.87147490
entropy T*S EENTRO = -0.32135294
eigenvalues EBANDS = -525.67887188
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05715760 eV
energy without entropy = -38.73580467 energy(sigma->0) = -38.95003996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.3195601E-04 (-0.1336842E-04)
number of electron 64.0000031 magnetization
augmentation part -0.5553610 magnetization
Broyden mixing:
rms(total) = 0.11172E-01 rms(broyden)= 0.11138E-01
rms(prec ) = 0.15115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7121
5.1486 3.0011 1.8836 1.8836 1.2262 1.2262 0.9579 0.9579 0.6808 0.6808
0.6050 0.6050 0.3595 0.3595 0.3971 0.3971 0.4251 0.4251 0.4041 0.4041
0.2576 0.2576 0.3032 0.3032 0.3440 0.2570 0.1914 0.1914 0.1538 0.1291
0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.32840598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73208047
PAW double counting = 1700.09956750 -1599.91736716
entropy T*S EENTRO = -0.32005049
eigenvalues EBANDS = -525.66866648
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05718956 eV
energy without entropy = -38.73713907 energy(sigma->0) = -38.95050606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4632947E-04 (-0.6006924E-05)
number of electron 64.0000031 magnetization
augmentation part -0.5575401 magnetization
Broyden mixing:
rms(total) = 0.52745E-02 rms(broyden)= 0.52639E-02
rms(prec ) = 0.73042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
5.1807 3.1365 1.9968 1.9968 1.2021 1.2021 0.8990 0.8990 0.8238 0.7649
0.7649 0.6069 0.6069 0.3595 0.3595 0.3971 0.3971 0.4286 0.4286 0.3913
0.3913 0.2576 0.2576 0.3032 0.3032 0.3448 0.2571 0.1914 0.1914 0.1538
0.1291 0.0864 0.0987 0.0987 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.33617506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73239731
PAW double counting = 1700.04251416 -1599.86033922
entropy T*S EENTRO = -0.32079221
eigenvalues EBANDS = -525.66049345
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05723589 eV
energy without entropy = -38.73644368 energy(sigma->0) = -38.95030515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1992438E-04 (-0.3494602E-05)
number of electron 64.0000031 magnetization
augmentation part -0.5592083 magnetization
Broyden mixing:
rms(total) = 0.71948E-02 rms(broyden)= 0.71868E-02
rms(prec ) = 0.98404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7352
5.2415 3.2036 2.2858 2.0103 1.1446 1.1446 1.0193 1.0193 0.8720 0.8720
0.3595 0.3595 0.6067 0.6067 0.6031 0.3971 0.3971 0.5314 0.4220 0.4220
0.4296 0.2576 0.2576 0.3731 0.3032 0.3032 0.3306 0.2571 0.1914 0.1914
0.1538 0.0864 0.0987 0.0987 0.1291 0.1121 0.1121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.34324316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73276393
PAW double counting = 1699.98365672 -1599.80163259
entropy T*S EENTRO = -0.32142749
eigenvalues EBANDS = -525.65302581
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05725581 eV
energy without entropy = -38.73582832 energy(sigma->0) = -38.95011332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.8019942E-05 (-0.5772908E-05)
number of electron 64.0000031 magnetization
augmentation part -0.5592083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.30033885
-Hartree energ DENC = -1292.32708746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73190938
PAW double counting = 1699.91670857 -1599.73447031
entropy T*S EENTRO = -0.32055862
eigenvalues EBANDS = -525.66941797
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05726383 eV
energy without entropy = -38.73670522 energy(sigma->0) = -38.95041096
--------------------------------------------------------------------------------------------------------
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 -73.8445 2 -74.0322 3 -74.1508 4 -96.2324 5 -95.8681
6 -96.0850 7 -95.5527 8 -94.7976 9 -95.7473 10 -79.0077
11 -39.8852 12 -40.6889 13 -39.8688 14 -40.7898 15 -40.0284
16 -40.3470 17 -40.3534 18 -40.8537 19 -40.3613 20 -42.8760
21 -40.7673 22 -40.9520 23 -40.9473 24 -40.3259 25 -41.0086
26 -40.7498 27 -41.0333 28 -40.6299 29 -41.0143
E-fermi : -4.8664 XC(G=0): -3.1470 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7455 2.00000
2 -16.5902 2.00000
3 -16.3709 2.00000
4 -16.3472 2.00000
5 -12.9900 2.00000
6 -11.7461 2.00000
7 -11.6436 2.00000
8 -11.5800 2.00000
9 -11.5363 2.00000
10 -10.9876 2.00000
11 -7.2891 2.00000
12 -7.1942 2.00000
13 -6.5796 2.00000
14 -6.4902 2.00000
15 -6.4229 2.00000
16 -6.3462 2.00000
17 -5.9787 2.00000
18 -5.7020 2.00000
19 -5.5831 2.00000
20 -5.4175 2.00069
21 -5.3405 2.00405
22 -5.2216 2.03073
23 -5.1523 2.06129
24 -5.0664 2.05025
25 -5.0444 2.01928
26 -4.9996 1.89481
27 -4.9845 1.83145
28 -4.9653 1.73435
29 -4.9315 1.52031
30 -4.9187 1.42648
31 -4.8926 1.21954
32 -4.8874 1.17719
33 -4.8567 0.91828
34 -4.8442 0.81399
35 -4.8291 0.69063
36 -4.8043 0.50145
37 -4.7708 0.28455
38 -4.7478 0.16651
39 -4.6515 -0.06244
40 -4.6174 -0.07079
41 -4.5518 -0.04866
42 -4.4368 -0.00963
43 -4.3256 -0.00089
44 -4.2446 -0.00010
45 -4.1823 -0.00001
46 -4.0834 -0.00000
47 -3.9584 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7454 2.00000
2 -16.5902 2.00000
3 -16.3709 2.00000
4 -16.3472 2.00000
5 -12.9900 2.00000
6 -11.7460 2.00000
7 -11.6437 2.00000
8 -11.5801 2.00000
9 -11.5362 2.00000
10 -10.9876 2.00000
11 -7.2900 2.00000
12 -7.1944 2.00000
13 -6.5798 2.00000
14 -6.4883 2.00000
15 -6.4249 2.00000
16 -6.3440 2.00000
17 -5.9819 2.00000
18 -5.6964 2.00000
19 -5.5884 2.00000
20 -5.4073 2.00089
21 -5.3584 2.00276
22 -5.1984 2.04064
23 -5.1555 2.05997
24 -5.0686 2.05252
25 -5.0390 2.00893
26 -4.9943 1.87397
27 -4.9886 1.84967
28 -4.9529 1.66204
29 -4.9162 1.40765
30 -4.9108 1.36583
31 -4.9006 1.28485
32 -4.8687 1.01970
33 -4.8645 0.98447
34 -4.8564 0.91566
35 -4.8280 0.68148
36 -4.8054 0.50974
37 -4.7699 0.27929
38 -4.7506 0.17948
39 -4.6742 -0.04112
40 -4.6298 -0.07034
41 -4.5719 -0.05771
42 -4.4337 -0.00910
43 -4.3257 -0.00089
44 -4.2417 -0.00009
45 -4.1770 -0.00001
46 -4.0861 -0.00000
47 -3.9678 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7454 2.00000
2 -16.5902 2.00000
3 -16.3709 2.00000
4 -16.3472 2.00000
5 -12.9900 2.00000
6 -11.7459 2.00000
7 -11.6438 2.00000
8 -11.5801 2.00000
9 -11.5363 2.00000
10 -10.9876 2.00000
11 -7.2890 2.00000
12 -7.1943 2.00000
13 -6.5791 2.00000
14 -6.4903 2.00000
15 -6.4228 2.00000
16 -6.3457 2.00000
17 -5.9785 2.00000
18 -5.7030 2.00000
19 -5.5837 2.00000
20 -5.4180 2.00068
21 -5.3411 2.00400
22 -5.2021 2.03900
23 -5.1253 2.06955
24 -5.0962 2.06896
25 -5.0644 2.04817
26 -5.0213 1.96666
27 -4.9789 1.80530
28 -4.9475 1.62783
29 -4.9377 1.56309
30 -4.9293 1.50475
31 -4.9046 1.31738
32 -4.8760 1.08096
33 -4.8507 0.86778
34 -4.8368 0.75232
35 -4.8264 0.66893
36 -4.7856 0.37423
37 -4.7661 0.25810
38 -4.7525 0.18828
39 -4.6495 -0.06360
40 -4.6187 -0.07086
41 -4.5578 -0.05142
42 -4.4387 -0.00997
43 -4.3284 -0.00095
44 -4.2449 -0.00010
45 -4.1832 -0.00002
46 -4.0862 -0.00000
47 -3.9667 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7453 2.00000
2 -16.5901 2.00000
3 -16.3709 2.00000
4 -16.3472 2.00000
5 -12.9900 2.00000
6 -11.7459 2.00000
7 -11.6438 2.00000
8 -11.5801 2.00000
9 -11.5362 2.00000
10 -10.9876 2.00000
11 -7.2898 2.00000
12 -7.1944 2.00000
13 -6.5792 2.00000
14 -6.4885 2.00000
15 -6.4248 2.00000
16 -6.3436 2.00000
17 -5.9817 2.00000
18 -5.6972 2.00000
19 -5.5889 2.00000
20 -5.4062 2.00091
21 -5.3586 2.00275
22 -5.1601 2.05805
23 -5.1526 2.06115
24 -5.1013 2.07009
25 -5.0677 2.05157
26 -5.0155 1.94956
27 -4.9613 1.71153
28 -4.9494 1.63979
29 -4.9183 1.42355
30 -4.9141 1.39131
31 -4.8989 1.27133
32 -4.8759 1.08048
33 -4.8594 0.94137
34 -4.8475 0.84077
35 -4.8228 0.64047
36 -4.7993 0.46640
37 -4.7626 0.23930
38 -4.7508 0.18045
39 -4.6728 -0.04289
40 -4.6306 -0.07022
41 -4.5774 -0.06003
42 -4.4346 -0.00926
43 -4.3287 -0.00096
44 -4.2417 -0.00009
45 -4.1779 -0.00001
46 -4.0900 -0.00000
47 -3.9589 -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 -7.356 0.002 0.001 -10.203 0.003 0.002
0.001 0.001 0.002 -7.356 0.006 0.003 -10.203 0.009
0.000 0.000 0.001 0.006 -7.338 0.002 0.009 -10.176
0.000 0.001 -10.203 0.003 0.002 -13.505 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.009 0.004 -13.505 0.013
0.000 0.000 0.002 0.009 -10.176 0.003 0.013 -13.463
total augmentation occupancy for first ion, spin component: 1
2.805 -0.462 -0.068 0.243 -0.002 0.012 -0.033 -0.001
-0.462 0.187 0.088 -0.320 0.006 -0.011 0.032 -0.001
-0.068 0.088 1.092 -0.039 0.064 -0.048 0.027 -0.023
0.243 -0.320 -0.039 1.180 0.032 0.027 -0.091 0.009
-0.002 0.006 0.064 0.032 1.288 -0.023 0.009 -0.061
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 -0.061 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 -228.49632 89.75094 -321.55703 6.71871 -54.57038 5.78230
Hartree 363.68357 654.34433 275.12643 -3.23954 -55.47432 -4.05412
E(xc) -195.12419 -195.31384 -195.09124 -0.09842 -0.32798 -0.04289
Local -768.78913 -1372.79571 -583.58295 -8.94133 108.57047 -7.06682
n-local 165.54935 171.81381 164.08693 3.12342 4.61095 1.37961
augment -33.34797 -34.10678 -32.88198 -0.62466 -0.51549 -0.15377
Kinetic 664.99352 655.84779 661.30580 7.46277 4.19706 4.99621
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0618820 -24.9901729 -27.1247466 4.4009583 6.4903141 0.8405305
in kB -19.3313687 -18.5364299 -20.1197473 3.2644054 4.8141824 0.6234625
external PRESSURE = -19.3291820 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 0.383E+01 0.197E+02 -.146E+02 -.147E+01 -.286E+02 -.693E-01 -.355E+01 0.136E+02 0.847E-02 0.807E-02 0.999E-03
0.174E+02 0.211E+02 -.231E+02 -.155E+02 -.236E+02 0.255E+02 -.294E+01 0.401E+01 -.353E+01 -.282E-02 0.107E-03 0.371E-02
-.182E+02 -.135E+02 0.826E+01 0.176E+02 0.144E+02 -.787E+01 0.116E+01 -.164E+01 -.754E+00 0.689E-02 -.138E-02 -.356E-02
0.787E+00 -.149E+02 -.245E+02 -.153E+00 0.155E+02 0.264E+02 -.121E+01 -.102E+01 -.315E+01 0.298E-02 -.109E-01 0.562E-02
-.266E+02 0.500E+01 0.222E+02 0.229E+02 -.716E+01 -.204E+02 0.510E+01 0.312E+01 -.282E+01 0.530E-02 -.894E-02 0.344E-02
-.235E+02 -.397E+01 -.167E+02 0.250E+02 0.467E+01 0.174E+02 -.227E+01 -.107E+01 -.112E+01 0.146E-02 -.560E-02 0.418E-02
-.297E+02 0.165E+01 -.447E+02 0.302E+02 -.222E+01 0.478E+02 -.177E+01 0.672E+00 -.537E+01 0.138E-01 0.378E-02 0.427E-02
0.371E+02 0.255E+02 0.165E+02 -.392E+02 -.287E+02 -.133E+02 -.162E+01 -.293E+01 -.782E+01 -.474E-02 0.108E-02 0.284E-02
0.206E+02 -.900E+01 0.193E+02 -.233E+02 0.116E+02 -.180E+02 0.465E+01 -.468E+01 -.215E+01 0.256E-02 0.107E-01 -.659E-02
-.653E+01 0.647E+01 0.249E+02 0.709E+01 -.650E+01 -.250E+02 -.777E+00 0.121E+00 0.234E+00 -.153E-02 0.299E-03 -.357E-02
-.265E+01 0.481E+01 0.104E+02 0.222E+01 -.425E+01 -.101E+02 -.815E+00 0.129E+01 0.232E+00 -.585E-03 0.710E-02 -.314E-02
-.320E+01 -.167E+01 0.273E+01 0.314E+01 0.161E+01 -.263E+01 0.286E-02 0.140E-01 -.744E-02 0.332E-04 0.316E-02 -.271E-02
-.137E+02 -.301E+01 0.128E+02 0.130E+02 0.255E+01 -.121E+02 -.944E+00 -.661E+00 0.798E+00 0.458E-03 -.487E-02 -.231E-03
0.982E+01 -.347E+01 -.912E+01 -.992E+01 0.268E+01 0.857E+01 0.831E-02 -.705E-01 -.151E+00 -.393E-02 0.400E-02 0.121E-02
-.192E+01 0.440E+00 -.693E+00 0.179E+01 -.427E+00 0.101E+01 -.368E-01 0.448E-01 0.787E-01 0.228E-02 0.210E-02 0.166E-02
-.855E+01 -.117E+01 0.404E+01 0.826E+01 0.127E+01 -.405E+01 -.850E-01 0.109E+00 0.237E-01 0.185E-02 0.356E-02 -.180E-02
-.415E+01 -.650E+00 -.443E+01 0.444E+01 0.761E+00 0.440E+01 0.307E-01 -.209E-01 0.296E-01 0.208E-02 0.877E-03 0.263E-02
0.358E+01 0.192E+01 -.390E+01 -.338E+01 -.162E+01 0.380E+01 0.991E-02 0.649E-01 -.551E-02 -.376E-02 0.158E-02 0.169E-02
0.750E+01 -.161E+01 0.459E+01 -.692E+01 0.168E+01 -.382E+01 0.783E-01 -.645E-01 0.240E+00 -.296E-02 -.344E-02 0.212E-02
-.201E+01 -.179E+02 -.121E+02 0.732E+01 0.281E+02 0.179E+02 -.184E+01 -.375E+01 -.235E+01 -.149E-02 0.963E-04 0.170E-02
-.835E+00 -.397E+01 0.164E+01 0.906E+00 0.347E+01 -.188E+01 0.819E-01 -.143E+00 0.286E-01 0.379E-02 -.375E-02 0.408E-03
0.355E+01 -.324E+01 0.121E+02 -.340E+01 0.264E+01 -.114E+02 0.709E-01 -.144E+00 0.302E+00 -.935E-03 -.158E-02 -.482E-03
0.126E+02 0.118E+02 -.207E+02 -.117E+02 -.105E+02 0.186E+02 0.469E+00 0.560E+00 -.665E+00 0.235E-02 0.531E-02 0.431E-03
0.721E+01 -.307E+01 -.692E+01 -.693E+01 0.308E+01 0.688E+01 0.458E-01 -.794E-01 -.111E-01 -.202E-02 -.310E-02 0.909E-03
0.150E+02 -.311E+01 0.833E+01 -.143E+02 0.234E+01 -.681E+01 0.165E+00 -.129E+00 0.273E+00 -.630E-02 0.773E-02 -.464E-02
-.414E+01 -.213E+01 -.953E+00 0.377E+01 0.401E+00 0.102E+01 -.120E+00 -.303E+00 0.212E-01 -.264E-03 0.233E-02 0.241E-02
-.315E+01 0.426E+01 -.264E+01 0.328E+01 -.271E+01 0.265E+01 0.568E-01 0.357E+00 0.149E-01 -.193E-03 0.217E-02 0.284E-02
0.395E+01 0.388E+01 0.921E+01 -.430E+01 -.298E+01 -.891E+01 -.356E-01 0.137E+00 0.897E-01 -.110E-02 0.233E-03 -.864E-03
-.288E+01 0.533E+01 0.774E+01 0.274E+01 -.463E+01 -.724E+01 -.265E-01 0.543E-01 0.454E-01 0.213E-02 -.552E-02 -.351E-02
-----------------------------------------------------------------------------------------------
0.262E+01 0.970E+01 0.138E+02 -.147E-13 -.622E-14 -.355E-14 -.264E+01 -.971E+01 -.139E+02 0.238E-01 0.153E-01 0.120E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.16313 11.77139 7.69888 0.509106 -1.193054 4.780850
14.40497 7.87267 9.37854 -1.062001 1.492144 -1.109185
7.11458 4.99204 5.22151 0.569886 -0.709391 -0.364979
1.30895 3.76070 9.24655 -0.569512 -0.379102 -1.230890
3.79191 0.72989 5.89776 1.385360 0.957437 -1.015047
6.52031 1.44179 10.03668 -0.759079 -0.370337 -0.335989
2.84618 0.13983 9.80337 -1.283913 0.110726 -2.206344
11.94192 1.40244 7.02411 -3.695157 -6.125514 -4.649412
0.41045 9.12634 3.97022 1.941465 -2.046370 -0.877248
2.20674 5.27656 4.67973 -0.219008 0.087613 0.079412
1.38170 7.49964 3.65699 -1.248008 1.861427 0.523345
7.62140 7.86511 2.11699 -0.055616 -0.044423 0.088874
5.13715 1.61656 4.78165 -1.625513 -1.127211 1.464597
12.64600 10.75086 9.75286 -0.096491 -0.851463 -0.704572
1.71447 9.66386 0.70623 -0.165372 0.059562 0.400305
4.12294 8.92932 4.06467 -0.374087 0.210878 0.015486
4.48344 6.61392 8.84701 0.327239 0.091160 0.010078
10.09749 9.09372 9.99795 0.205728 0.367481 -0.107435
14.96849 3.79828 6.43541 0.660804 0.003718 1.011148
12.44171 2.38242 7.61871 3.465242 6.445981 3.410683
10.00628 3.78558 5.57877 0.156445 -0.656023 -0.209295
11.73892 2.20221 4.43748 0.214337 -0.747246 0.983564
0.44944 10.88106 9.02272 1.396521 1.857957 -2.743577
12.28261 4.22353 9.34609 0.317602 -0.072567 -0.051059
13.29023 9.36915 8.26342 0.871357 -0.889439 1.787319
7.44193 9.76945 8.87471 -0.494866 -2.028293 0.093721
6.85913 7.91911 8.83887 0.179443 1.904868 0.035080
12.77149 0.12977 4.20511 -0.390279 1.041000 0.381465
8.31531 2.48195 3.77395 -0.161634 0.748480 0.539103
-----------------------------------------------------------------------------------
total drift: 0.005388 0.008879 -0.006014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0572638335 eV
energy without entropy= -38.7367052154 energy(sigma->0) = -38.95041096
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.569 0.000 2.706
3 1.142 1.561 0.000 2.703
4 0.959 0.423 0.001 1.383
5 0.947 0.446 0.010 1.403
6 0.948 0.467 0.000 1.416
7 0.938 0.446 0.005 1.388
8 0.922 0.657 0.058 1.638
9 0.939 0.458 0.009 1.406
10 1.324 2.526 0.000 3.851
11 0.111 0.000 0.000 0.111
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 0.189
21 0.093 0.000 0.000 0.093
22 0.092 0.000 0.000 0.092
23 0.093 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): 39.599
User time (sec): 37.733
System time (sec): 1.866
Elapsed time (sec): 39.724
Maximum memory used (kb): 1239584.
Average memory used (kb): N/A
Minor page faults: 219415
Major page faults: 0
Voluntary context switches: 513