./iterations/neb1_max2_image01_iter146_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 23:57:07
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 0.075 0.982 0.642-
2 0.963 0.654 0.780-
3 0.486 0.402 0.435-
4 0.077 0.320 0.778-
5 0.251 0.062 0.491-
6 0.433 0.122 0.837-
7 0.198 0.006 0.816-
8 0.798 0.116 0.585- 20 1.24
9 0.030 0.759 0.330-
10 0.126 0.469 0.388-
11 0.085 0.627 0.311-
12 0.504 0.658 0.173-
13 0.341 0.136 0.398-
14 0.840 0.897 0.813-
15 0.112 0.806 0.058-
16 0.272 0.745 0.339-
17 0.297 0.552 0.738-
18 0.671 0.759 0.834-
19 0.988 0.323 0.534-
20 0.832 0.195 0.636- 8 1.24
21 0.676 0.313 0.463-
22 0.785 0.183 0.370-
23 0.033 0.905 0.752-
24 0.821 0.351 0.779-
25 0.889 0.779 0.689-
26 0.498 0.813 0.740-
27 0.459 0.658 0.737-
28 0.859 0.003 0.348-
29 0.568 0.195 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)
0.074722300 0.982129350 0.641839380
0.963133230 0.654130900 0.779767390
0.485536070 0.402208660 0.435160230
0.077433150 0.319592280 0.777968520
0.250681960 0.062211200 0.491470070
0.432568420 0.122018590 0.837086000
0.197792000 0.006086790 0.815560020
0.798305340 0.115802040 0.585332310
0.030467080 0.758926600 0.330088960
0.125724510 0.469072510 0.387636200
0.084848370 0.627171970 0.310908990
0.503732950 0.657957310 0.173143310
0.340578550 0.135992620 0.398268120
0.840107320 0.897049470 0.813249120
0.111890830 0.806262000 0.058133350
0.272245300 0.745157640 0.338534110
0.296668480 0.551919830 0.737757150
0.671492280 0.758874080 0.833629980
0.987885420 0.322708710 0.534382910
0.831999110 0.195364040 0.635566880
0.675997440 0.313035520 0.462874810
0.784669330 0.182578200 0.369570530
0.032560730 0.905431910 0.752111740
0.821125650 0.351200710 0.779141030
0.889011930 0.779051250 0.688641160
0.497905190 0.812621780 0.739511160
0.459151250 0.658401060 0.736775410
0.858909140 0.003123460 0.348074510
0.568150840 0.194654750 0.314228620
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)
0.07472230 0.98212935 0.64183938
0.96313323 0.65413090 0.77976739
0.48553607 0.40220866 0.43516023
0.07743315 0.31959228 0.77796852
0.25068196 0.06221120 0.49147007
0.43256842 0.12201859 0.83708600
0.19779200 0.00608679 0.81556002
0.79830534 0.11580204 0.58533231
0.03046708 0.75892660 0.33008896
0.12572451 0.46907251 0.38763620
0.08484837 0.62717197 0.31090899
0.50373295 0.65795731 0.17314331
0.34057855 0.13599262 0.39826812
0.84010732 0.89704947 0.81324912
0.11189083 0.80626200 0.05813335
0.27224530 0.74515764 0.33853411
0.29666848 0.55191983 0.73775715
0.67149228 0.75887408 0.83362998
0.98788542 0.32270871 0.53438291
0.83199911 0.19536404 0.63556688
0.67599744 0.31303552 0.46287481
0.78466933 0.18257820 0.36957053
0.03256073 0.90543191 0.75211174
0.82112565 0.35120071 0.77914103
0.88901193 0.77905125 0.68864116
0.49790519 0.81262178 0.73951116
0.45915125 0.65840106 0.73677541
0.85890914 0.00312346 0.34807451
0.56815084 0.19465475 0.31422862
position of ions in cartesian coordinates (Angst):
1.12083450 11.78555220 7.70207256
14.44699845 7.84957080 9.35720868
7.28304105 4.82650392 5.22192276
1.16149725 3.83510736 9.33562224
3.76022940 0.74653440 5.89764084
6.48852630 1.46422308 10.04503200
2.96688000 0.07304148 9.78672024
11.97458010 1.38962448 7.02398772
0.45700620 9.10711920 3.96106752
1.88586765 5.62887012 4.65163440
1.27272555 7.52606364 3.73090788
7.55599425 7.89548772 2.07771972
5.10867825 1.63191144 4.77921744
12.60160980 10.76459364 9.75898944
1.67836245 9.67514400 0.69760020
4.08367950 8.94189168 4.06240932
4.45002720 6.62303796 8.85308580
10.07238420 9.10648896 10.00355976
14.81828130 3.87250452 6.41259492
12.47998665 2.34436848 7.62680256
10.13996160 3.75642624 5.55449772
11.77003995 2.19093840 4.43484636
0.48841095 10.86518292 9.02534088
12.31688475 4.21440852 9.34969236
13.33517895 9.34861500 8.26369392
7.46857785 9.75146136 8.87413392
6.88726875 7.90081272 8.84130492
12.88363710 0.03748152 4.17689412
8.52226260 2.33585700 3.77074344
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2430
Maximum index for augmentation-charges 4337 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.2849813E+03 (-0.1424429E+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 = -455.14332245
-Hartree energ DENC = -1269.57786244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61427790
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.02895208
eigenvalues EBANDS = -228.60611340
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.98131323 eV
energy without entropy = 284.95236115 energy(sigma->0) = 284.97166254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2537956E+03 (-0.2455346E+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 = -455.14332245
-Hartree energ DENC = -1269.57786244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61427790
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01862803
eigenvalues EBANDS = -482.35417988
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.18566664 eV
energy without entropy = 31.20429466 energy(sigma->0) = 31.19187598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.7389668E+02 (-0.6338305E+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 = -455.14332245
-Hartree energ DENC = -1269.57786244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61427790
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.06264313
eigenvalues EBANDS = -556.33213535
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.71101768 eV
energy without entropy = -42.77366081 energy(sigma->0) = -42.73189872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1446682E+02 (-0.1092602E+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 = -455.14332245
-Hartree energ DENC = -1269.57786244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61427790
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.18380307
eigenvalues EBANDS = -570.55250748
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.17783601 eV
energy without entropy = -56.99403293 energy(sigma->0) = -57.11656832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1699056E+01 (-0.1598059E+01)
number of electron 63.9999907 magnetization
augmentation part 0.7891059 magnetization
Broyden mixing:
rms(total) = 0.26068E+01 rms(broyden)= 0.26055E+01
rms(prec ) = 0.37053E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1269.57786244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.61427790
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17584944
eigenvalues EBANDS = -572.25951747
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87689236 eV
energy without entropy = -58.70104293 energy(sigma->0) = -58.81827588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5633698E+02 (-0.6617308E+02)
number of electron 64.0000005 magnetization
augmentation part -2.1261615 magnetization
Broyden mixing:
rms(total) = 0.47553E+01 rms(broyden)= 0.47527E+01
rms(prec ) = 0.64542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3401
0.3401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1415.04822319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.73338529
PAW double counting = 1870.03158037 -1770.78421008
entropy T*S EENTRO = -0.01046309
eigenvalues EBANDS = -490.63861537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.21387708 eV
energy without entropy = -115.20341399 energy(sigma->0) = -115.21038938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) : 0.6234062E+02 (-0.6299386E+01)
number of electron 63.9999957 magnetization
augmentation part -1.0965196 magnetization
Broyden mixing:
rms(total) = 0.27391E+01 rms(broyden)= 0.27381E+01
rms(prec ) = 0.37320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.2527 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1315.19763570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.11236433
PAW double counting = 1733.83639349 -1633.88108418
entropy T*S EENTRO = 0.04867146
eigenvalues EBANDS = -524.29463474
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.87325636 eV
energy without entropy = -52.92192782 energy(sigma->0) = -52.88948018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.6745965E+01 (-0.3455376E+01)
number of electron 63.9999940 magnetization
augmentation part -0.8691474 magnetization
Broyden mixing:
rms(total) = 0.24043E+01 rms(broyden)= 0.24039E+01
rms(prec ) = 0.33076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2946
0.3586 0.2626 0.2626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1310.01158965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.80946724
PAW double counting = 1730.86928626 -1630.87100793
entropy T*S EENTRO = 0.05537110
eigenvalues EBANDS = -522.48148784
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.12729183 eV
energy without entropy = -46.18266293 energy(sigma->0) = -46.14574886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.2405110E+01 (-0.5838475E+00)
number of electron 63.9999945 magnetization
augmentation part -1.0763755 magnetization
Broyden mixing:
rms(total) = 0.23243E+01 rms(broyden)= 0.23237E+01
rms(prec ) = 0.31893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2977
0.3299 0.3299 0.2656 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1312.41626496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.90227947
PAW double counting = 1715.90893990 -1615.94036942
entropy T*S EENTRO = 0.07020143
eigenvalues EBANDS = -517.74963772
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.72218230 eV
energy without entropy = -43.79238374 energy(sigma->0) = -43.74558278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 659
total energy-change (2. order) : 0.2524992E+01 (-0.3040257E+00)
number of electron 64.0000001 magnetization
augmentation part -1.5992775 magnetization
Broyden mixing:
rms(total) = 0.27925E+01 rms(broyden)= 0.27908E+01
rms(prec ) = 0.37424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3162
0.3863 0.3863 0.3331 0.3331 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1308.84972074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.72914104
PAW double counting = 1686.66384860 -1586.66834748
entropy T*S EENTRO = -0.10109253
eigenvalues EBANDS = -518.47368816
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -41.19719029 eV
energy without entropy = -41.09609777 energy(sigma->0) = -41.16349278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1376951E+01 (-0.4926788E+01)
number of electron 63.9999920 magnetization
augmentation part -0.1857710 magnetization
Broyden mixing:
rms(total) = 0.19074E+01 rms(broyden)= 0.19044E+01
rms(prec ) = 0.26667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3235
0.4959 0.4959 0.2979 0.2979 0.2680 0.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1295.43183282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.02145920
PAW double counting = 1654.55248552 -1554.39561953
entropy T*S EENTRO = -0.07889703
eigenvalues EBANDS = -532.74440522
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.57414090 eV
energy without entropy = -42.49524387 energy(sigma->0) = -42.54784189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.2262758E+01 (-0.1865190E+01)
number of electron 63.9999911 magnetization
augmentation part 0.3291830 magnetization
Broyden mixing:
rms(total) = 0.23558E+01 rms(broyden)= 0.23547E+01
rms(prec ) = 0.33007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
0.8979 0.3189 0.3189 0.3246 0.3246 0.1954 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1287.64277075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.35773850
PAW double counting = 1634.34336101 -1534.11928134
entropy T*S EENTRO = 0.03933264
eigenvalues EBANDS = -542.31794754
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.83689851 eV
energy without entropy = -44.87623115 energy(sigma->0) = -44.85000939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4707335E+01 (-0.4733520E+00)
number of electron 63.9999962 magnetization
augmentation part -0.6393066 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.29877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3559
1.0922 0.3272 0.3272 0.3133 0.3133 0.2353 0.1193 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1299.13187174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.82547930
PAW double counting = 1689.37507558 -1589.24688633
entropy T*S EENTRO = -0.06774763
eigenvalues EBANDS = -526.38628205
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.12956388 eV
energy without entropy = -40.06181625 energy(sigma->0) = -40.10698134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) : 0.3494138E+00 (-0.4038650E+00)
number of electron 63.9999988 magnetization
augmentation part -1.1474447 magnetization
Broyden mixing:
rms(total) = 0.18878E+01 rms(broyden)= 0.18866E+01
rms(prec ) = 0.26220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
1.1120 0.3327 0.3327 0.3515 0.2922 0.2922 0.1327 0.1327 0.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1301.85759532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.91505890
PAW double counting = 1706.45967685 -1606.33215583
entropy T*S EENTRO = -0.23801264
eigenvalues EBANDS = -523.22979099
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.78015006 eV
energy without entropy = -39.54213741 energy(sigma->0) = -39.70081251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.1897975E+00 (-0.4557056E+00)
number of electron 63.9999919 magnetization
augmentation part -0.5028329 magnetization
Broyden mixing:
rms(total) = 0.14185E+01 rms(broyden)= 0.14162E+01
rms(prec ) = 0.20229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3160
1.0442 0.3351 0.3351 0.3807 0.2649 0.2649 0.2432 0.1193 0.1193 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1300.12299101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.73569737
PAW double counting = 1709.78931185 -1609.65005262
entropy T*S EENTRO = -0.04681359
eigenvalues EBANDS = -524.79817350
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.59035252 eV
energy without entropy = -39.54353893 energy(sigma->0) = -39.57474799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3200432E+00 (-0.9937678E-01)
number of electron 63.9999924 magnetization
augmentation part -0.3590510 magnetization
Broyden mixing:
rms(total) = 0.74664E+00 rms(broyden)= 0.74545E+00
rms(prec ) = 0.10991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
1.1385 0.7978 0.3303 0.3303 0.3583 0.3006 0.3006 0.1394 0.1394 0.0999
0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1299.27190440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.66829611
PAW double counting = 1709.90252649 -1609.76176562
entropy T*S EENTRO = -0.13891667
eigenvalues EBANDS = -525.17121420
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.27030930 eV
energy without entropy = -39.13139264 energy(sigma->0) = -39.22400375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3266935E+00 (-0.2282649E+00)
number of electron 63.9999936 magnetization
augmentation part -0.3583762 magnetization
Broyden mixing:
rms(total) = 0.11172E+01 rms(broyden)= 0.11157E+01
rms(prec ) = 0.16106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3860
1.5897 0.7965 0.3285 0.3285 0.3905 0.2924 0.2924 0.1690 0.1690 0.1031
0.1031 0.0691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1298.82541382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.37523722
PAW double counting = 1716.54925738 -1616.39428754
entropy T*S EENTRO = -0.08768775
eigenvalues EBANDS = -525.71677732
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.59700285 eV
energy without entropy = -39.50931510 energy(sigma->0) = -39.56777360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1983600E+00 (-0.3645517E+00)
number of electron 63.9999938 magnetization
augmentation part -0.8115982 magnetization
Broyden mixing:
rms(total) = 0.17906E+01 rms(broyden)= 0.17895E+01
rms(prec ) = 0.24854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4049
1.8352 0.8957 0.3311 0.3311 0.3535 0.3535 0.3082 0.3082 0.1583 0.1283
0.1042 0.0860 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1300.93432158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.43169994
PAW double counting = 1731.61830271 -1631.46237721
entropy T*S EENTRO = -0.00876905
eigenvalues EBANDS = -523.94256667
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.79536288 eV
energy without entropy = -39.78659382 energy(sigma->0) = -39.79243986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5150793E+00 (-0.3451666E+00)
number of electron 63.9999940 magnetization
augmentation part -0.3381406 magnetization
Broyden mixing:
rms(total) = 0.11147E+01 rms(broyden)= 0.11130E+01
rms(prec ) = 0.15683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
1.8680 0.9840 0.3314 0.3314 0.3931 0.3931 0.2942 0.2942 0.2233 0.1329
0.1329 0.0909 0.0909 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.67277214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.22147513
PAW double counting = 1719.77172543 -1619.59247314
entropy T*S EENTRO = -0.10962514
eigenvalues EBANDS = -526.40128267
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28028356 eV
energy without entropy = -39.17065842 energy(sigma->0) = -39.24374184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) : 0.1166584E+00 (-0.3589246E-01)
number of electron 63.9999929 magnetization
augmentation part -0.3425568 magnetization
Broyden mixing:
rms(total) = 0.67044E+00 rms(broyden)= 0.66997E+00
rms(prec ) = 0.94435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4173
1.8430 1.2464 0.3319 0.3319 0.4443 0.4443 0.3101 0.3101 0.2741 0.1897
0.1394 0.1394 0.0970 0.0871 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.44395972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.16045608
PAW double counting = 1719.47814560 -1619.30166028
entropy T*S EENTRO = -0.16908541
eigenvalues EBANDS = -526.39019040
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16362514 eV
energy without entropy = -38.99453973 energy(sigma->0) = -39.10726334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1289773E+00 (-0.2428202E-01)
number of electron 63.9999929 magnetization
augmentation part -0.2141526 magnetization
Broyden mixing:
rms(total) = 0.87100E+00 rms(broyden)= 0.87086E+00
rms(prec ) = 0.12214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4201
1.8338 1.4412 0.3318 0.3318 0.4500 0.4500 0.3251 0.3251 0.2848 0.2848
0.1453 0.1328 0.1328 0.0954 0.0871 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.33374756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.02812572
PAW double counting = 1714.90728492 -1614.72946429
entropy T*S EENTRO = -0.14916862
eigenvalues EBANDS = -527.51830157
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.29260242 eV
energy without entropy = -39.14343379 energy(sigma->0) = -39.24287954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1005599E-01 (-0.2979299E-01)
number of electron 63.9999937 magnetization
augmentation part -0.2588588 magnetization
Broyden mixing:
rms(total) = 0.89819E+00 rms(broyden)= 0.89796E+00
rms(prec ) = 0.12817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4307
1.9387 1.4410 0.6144 0.3317 0.3317 0.4534 0.4534 0.3087 0.3087 0.3115
0.1842 0.1310 0.1310 0.1287 0.0965 0.0875 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.24831427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99212325
PAW double counting = 1710.96431686 -1610.79198946
entropy T*S EENTRO = -0.17537971
eigenvalues EBANDS = -527.54608407
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.30265841 eV
energy without entropy = -39.12727870 energy(sigma->0) = -39.24419850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1791913E-01 (-0.3409353E-01)
number of electron 63.9999957 magnetization
augmentation part -0.5299415 magnetization
Broyden mixing:
rms(total) = 0.11314E+01 rms(broyden)= 0.11309E+01
rms(prec ) = 0.15639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4107
1.9604 1.3892 0.5598 0.4924 0.4924 0.3318 0.3318 0.3095 0.3095 0.3180
0.1881 0.1349 0.1279 0.1279 0.0963 0.0881 0.0704 0.0648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.11740903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.02741856
PAW double counting = 1710.48040888 -1610.31786515
entropy T*S EENTRO = -0.22825595
eigenvalues EBANDS = -526.63170556
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.28473928 eV
energy without entropy = -39.05648333 energy(sigma->0) = -39.20865396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 460
total energy-change (2. order) : 0.3331600E-01 (-0.1664960E-02)
number of electron 63.9999957 magnetization
augmentation part -0.5345003 magnetization
Broyden mixing:
rms(total) = 0.11137E+01 rms(broyden)= 0.11137E+01
rms(prec ) = 0.15362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4193
1.9055 1.5081 0.6272 0.6272 0.3321 0.3321 0.3807 0.3807 0.3052 0.3052
0.2251 0.2251 0.1679 0.1343 0.1343 0.1211 0.0966 0.0872 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.09687231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.03558865
PAW double counting = 1710.09367887 -1609.92925707
entropy T*S EENTRO = -0.23963646
eigenvalues EBANDS = -526.61759394
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.25142328 eV
energy without entropy = -39.01178682 energy(sigma->0) = -39.17154446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1253750E+00 (-0.1845747E-01)
number of electron 63.9999944 magnetization
augmentation part -0.4460052 magnetization
Broyden mixing:
rms(total) = 0.47564E+00 rms(broyden)= 0.47472E+00
rms(prec ) = 0.68070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4255
1.9812 1.5943 0.6484 0.6484 0.3322 0.3322 0.3915 0.3915 0.3061 0.3061
0.2845 0.2845 0.2159 0.1472 0.1361 0.1361 0.0705 0.0872 0.0965 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.87990731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00900697
PAW double counting = 1711.04160048 -1610.87182688
entropy T*S EENTRO = -0.25695089
eigenvalues EBANDS = -526.67063963
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12604828 eV
energy without entropy = -38.86909739 energy(sigma->0) = -39.04039798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.4255682E-01 (-0.4273034E-01)
number of electron 63.9999938 magnetization
augmentation part -0.5578137 magnetization
Broyden mixing:
rms(total) = 0.61357E+00 rms(broyden)= 0.61235E+00
rms(prec ) = 0.84077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
2.0394 1.6389 0.6138 0.6138 0.6501 0.3322 0.3322 0.3587 0.3587 0.3004
0.3004 0.2672 0.2147 0.2147 0.1481 0.1370 0.1370 0.0705 0.0872 0.0965
0.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.51279758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99261308
PAW double counting = 1714.69701142 -1614.53146261
entropy T*S EENTRO = -0.24718941
eigenvalues EBANDS = -526.06944896
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16860510 eV
energy without entropy = -38.92141569 energy(sigma->0) = -39.08620863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) : 0.2043452E-01 (-0.1021215E-01)
number of electron 63.9999945 magnetization
augmentation part -0.6466138 magnetization
Broyden mixing:
rms(total) = 0.37206E+00 rms(broyden)= 0.37193E+00
rms(prec ) = 0.51556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4544
2.0374 2.0374 0.7809 0.7809 0.5075 0.5075 0.3322 0.3322 0.3076 0.3076
0.2666 0.2666 0.2877 0.2877 0.1555 0.1555 0.1363 0.1363 0.0705 0.0872
0.0965 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.82977594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.99313311
PAW double counting = 1714.18178931 -1614.02199388
entropy T*S EENTRO = -0.29535739
eigenvalues EBANDS = -525.67863476
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.14817058 eV
energy without entropy = -38.85281319 energy(sigma->0) = -39.04971811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3824972E-02 (-0.1840204E-01)
number of electron 63.9999936 magnetization
augmentation part -0.4267610 magnetization
Broyden mixing:
rms(total) = 0.32555E+00 rms(broyden)= 0.32497E+00
rms(prec ) = 0.45550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
2.3349 1.9119 0.8817 0.8817 0.5329 0.5329 0.3322 0.3322 0.3422 0.3422
0.2859 0.2859 0.2548 0.2548 0.2646 0.1530 0.1362 0.1362 0.0705 0.0872
0.0965 0.1332 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.66282881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.91430095
PAW double counting = 1710.57717017 -1610.40709926
entropy T*S EENTRO = -0.26408322
eigenvalues EBANDS = -526.81212436
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15199555 eV
energy without entropy = -38.88791233 energy(sigma->0) = -39.06396781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) : 0.9672196E-03 (-0.1389766E-02)
number of electron 63.9999937 magnetization
augmentation part -0.4738465 magnetization
Broyden mixing:
rms(total) = 0.26600E+00 rms(broyden)= 0.26598E+00
rms(prec ) = 0.36605E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
2.5179 2.0294 0.9116 0.9116 0.5953 0.5953 0.3322 0.3322 0.4189 0.4189
0.2988 0.2988 0.2755 0.2755 0.2527 0.2527 0.0705 0.1363 0.1363 0.1521
0.0872 0.0965 0.1381 0.1192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.71333994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89898627
PAW double counting = 1710.94025235 -1610.76767606
entropy T*S EENTRO = -0.28285267
eigenvalues EBANDS = -526.72906727
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15102833 eV
energy without entropy = -38.86817566 energy(sigma->0) = -39.05674411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2917340E-03 (-0.1298683E-02)
number of electron 63.9999940 magnetization
augmentation part -0.5228305 magnetization
Broyden mixing:
rms(total) = 0.24362E+00 rms(broyden)= 0.24350E+00
rms(prec ) = 0.33077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.7575 2.1269 1.2356 0.7307 0.7307 0.7658 0.3322 0.3322 0.4036 0.4036
0.3014 0.3014 0.2586 0.2586 0.3182 0.3182 0.2867 0.0705 0.1519 0.1363
0.1363 0.0872 0.0965 0.1380 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.87348801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89458072
PAW double counting = 1712.18363683 -1612.01404409
entropy T*S EENTRO = -0.28656373
eigenvalues EBANDS = -526.55752730
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15073660 eV
energy without entropy = -38.86417287 energy(sigma->0) = -39.05521535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5890449E-03 (-0.1595308E-02)
number of electron 63.9999943 magnetization
augmentation part -0.5828989 magnetization
Broyden mixing:
rms(total) = 0.16055E+00 rms(broyden)= 0.16044E+00
rms(prec ) = 0.22201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
2.9541 2.2163 0.9879 0.9315 0.9315 0.7036 0.5262 0.5262 0.3322 0.3322
0.3702 0.3702 0.2984 0.2984 0.2578 0.2578 0.2784 0.2784 0.0705 0.1519
0.1363 0.1363 0.0872 0.0965 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1297.02022520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.89574297
PAW double counting = 1712.73608249 -1612.56875199
entropy T*S EENTRO = -0.30716437
eigenvalues EBANDS = -526.38967853
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15132564 eV
energy without entropy = -38.84416127 energy(sigma->0) = -39.04893752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) :-0.2661003E-03 (-0.5329630E-03)
number of electron 63.9999942 magnetization
augmentation part -0.5610595 magnetization
Broyden mixing:
rms(total) = 0.12600E+00 rms(broyden)= 0.12592E+00
rms(prec ) = 0.17519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
3.0866 2.2501 1.1609 1.1609 0.6848 0.6848 0.5990 0.5990 0.3322 0.3322
0.3879 0.3879 0.3859 0.2995 0.2995 0.2574 0.2574 0.2828 0.2828 0.0705
0.1363 0.1363 0.1519 0.0872 0.0965 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.87251880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88182058
PAW double counting = 1712.83371483 -1612.66673789
entropy T*S EENTRO = -0.30334020
eigenvalues EBANDS = -526.52719925
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15159174 eV
energy without entropy = -38.84825154 energy(sigma->0) = -39.05047834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1430074E-02 (-0.1147737E-02)
number of electron 63.9999944 magnetization
augmentation part -0.5459794 magnetization
Broyden mixing:
rms(total) = 0.74406E-01 rms(broyden)= 0.74042E-01
rms(prec ) = 0.10205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5601
3.3709 2.1302 1.2727 1.0827 1.0827 0.6384 0.6384 0.3322 0.3322 0.5305
0.5305 0.4062 0.4062 0.2988 0.2988 0.2577 0.2577 0.3020 0.2899 0.2899
0.1519 0.1363 0.1363 0.0705 0.0872 0.0965 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.74459978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86940059
PAW double counting = 1712.61487223 -1612.44738716
entropy T*S EENTRO = -0.30584065
eigenvalues EBANDS = -526.64213604
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15302182 eV
energy without entropy = -38.84718117 energy(sigma->0) = -39.05107493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2885320E-02 (-0.2083825E-03)
number of electron 63.9999944 magnetization
augmentation part -0.5387521 magnetization
Broyden mixing:
rms(total) = 0.11042E+00 rms(broyden)= 0.11037E+00
rms(prec ) = 0.15421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6015
3.7658 2.2631 1.4530 1.4530 1.0063 0.7045 0.7045 0.7520 0.3322 0.3322
0.5005 0.5005 0.3696 0.3696 0.2990 0.2990 0.2575 0.2575 0.3232 0.2830
0.2830 0.1519 0.1363 0.1363 0.0705 0.0872 0.0965 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.66376832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86282212
PAW double counting = 1712.80674910 -1612.63747205
entropy T*S EENTRO = -0.30643555
eigenvalues EBANDS = -526.72047142
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15590714 eV
energy without entropy = -38.84947159 energy(sigma->0) = -39.05376195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.1041440E-02 (-0.8849385E-03)
number of electron 63.9999945 magnetization
augmentation part -0.5833232 magnetization
Broyden mixing:
rms(total) = 0.72764E-01 rms(broyden)= 0.72569E-01
rms(prec ) = 0.10077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
4.0872 2.2304 1.6560 1.2321 1.2321 0.6750 0.6750 0.6809 0.6809 0.3322
0.3322 0.4975 0.4975 0.3581 0.3581 0.2990 0.2990 0.2575 0.2575 0.2892
0.2803 0.2803 0.1519 0.1363 0.1363 0.0705 0.0872 0.0965 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.87527779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.87143489
PAW double counting = 1713.85647858 -1613.68962141
entropy T*S EENTRO = -0.31171761
eigenvalues EBANDS = -526.50883134
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15486570 eV
energy without entropy = -38.84314808 energy(sigma->0) = -39.05095983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.3040196E-03 (-0.1589731E-03)
number of electron 63.9999944 magnetization
augmentation part -0.5644077 magnetization
Broyden mixing:
rms(total) = 0.50618E-01 rms(broyden)= 0.50578E-01
rms(prec ) = 0.68457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
4.2578 2.2931 1.9573 1.2817 1.2817 0.7417 0.7417 0.6666 0.6666 0.3322
0.3322 0.5102 0.5102 0.4881 0.3640 0.3640 0.2990 0.2990 0.2575 0.2575
0.2954 0.2814 0.2814 0.0705 0.1519 0.1363 0.1363 0.0872 0.0965 0.1378
0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.77183546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86456938
PAW double counting = 1713.71527580 -1613.54631309
entropy T*S EENTRO = -0.31023237
eigenvalues EBANDS = -526.60930296
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15516972 eV
energy without entropy = -38.84493735 energy(sigma->0) = -39.05175893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.8816107E-04 (-0.1369252E-03)
number of electron 63.9999943 magnetization
augmentation part -0.5617652 magnetization
Broyden mixing:
rms(total) = 0.25415E-01 rms(broyden)= 0.25330E-01
rms(prec ) = 0.35230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6530
4.4140 2.5475 1.9189 1.2320 1.2320 0.8988 0.8988 0.6954 0.6954 0.6160
0.3322 0.3322 0.5132 0.5132 0.4228 0.3634 0.3634 0.2990 0.2990 0.2575
0.2575 0.2965 0.2813 0.2813 0.0705 0.1519 0.1363 0.1363 0.0872 0.0965
0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.76854922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86434084
PAW double counting = 1713.88138268 -1613.71134778
entropy T*S EENTRO = -0.30778100
eigenvalues EBANDS = -526.61597239
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15525788 eV
energy without entropy = -38.84747688 energy(sigma->0) = -39.05266421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3547785E-03 (-0.6750651E-04)
number of electron 63.9999943 magnetization
augmentation part -0.5539975 magnetization
Broyden mixing:
rms(total) = 0.46613E-01 rms(broyden)= 0.46581E-01
rms(prec ) = 0.63760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
4.4558 2.7073 1.8876 1.4011 1.4011 1.1207 0.8240 0.8240 0.6816 0.6816
0.3322 0.3322 0.5054 0.5054 0.4553 0.4553 0.3620 0.3620 0.2990 0.2990
0.2575 0.2575 0.2954 0.2814 0.2814 0.0705 0.0872 0.0965 0.1363 0.1363
0.1519 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.75011867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86356701
PAW double counting = 1713.90848157 -1613.73797598
entropy T*S EENTRO = -0.30442136
eigenvalues EBANDS = -526.63781420
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15561266 eV
energy without entropy = -38.85119130 energy(sigma->0) = -39.05413887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.2063609E-03 (-0.2529371E-04)
number of electron 63.9999943 magnetization
augmentation part -0.5529158 magnetization
Broyden mixing:
rms(total) = 0.24661E-01 rms(broyden)= 0.24643E-01
rms(prec ) = 0.33457E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
5.0116 2.8945 1.7673 1.7673 1.3170 1.3170 0.8143 0.8143 0.7094 0.7094
0.6569 0.3322 0.3322 0.5075 0.5075 0.5031 0.5031 0.3623 0.3623 0.2990
0.2990 0.2575 0.2575 0.2953 0.2813 0.2813 0.0705 0.0872 0.0965 0.1363
0.1363 0.1519 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.74671208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86357368
PAW double counting = 1713.78566585 -1613.61528346
entropy T*S EENTRO = -0.30511093
eigenvalues EBANDS = -526.64020835
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15540630 eV
energy without entropy = -38.85029536 energy(sigma->0) = -39.05370265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1122239E-03 (-0.2828478E-04)
number of electron 63.9999944 magnetization
augmentation part -0.5579821 magnetization
Broyden mixing:
rms(total) = 0.61654E-02 rms(broyden)= 0.60948E-02
rms(prec ) = 0.86036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
5.2249 2.9747 1.8579 1.8579 1.2132 1.2132 0.9566 0.9566 0.7016 0.7016
0.6275 0.6275 0.3322 0.3322 0.5946 0.5096 0.5096 0.4432 0.3623 0.3623
0.2990 0.2990 0.2575 0.2575 0.2955 0.2813 0.2813 0.0705 0.0872 0.0965
0.1363 0.1363 0.1519 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.76476124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86476496
PAW double counting = 1713.69093797 -1613.52098970
entropy T*S EENTRO = -0.30723883
eigenvalues EBANDS = -526.62090067
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15551852 eV
energy without entropy = -38.84827969 energy(sigma->0) = -39.05310558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 251
total energy-change (2. order) :-0.8805040E-04 (-0.5529500E-05)
number of electron 63.9999943 magnetization
augmentation part -0.5541664 magnetization
Broyden mixing:
rms(total) = 0.59099E-02 rms(broyden)= 0.58931E-02
rms(prec ) = 0.82039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7397
5.3474 3.1748 1.8998 1.8998 1.1639 1.1639 1.1242 1.1242 0.7684 0.7684
0.7049 0.7049 0.3322 0.3322 0.5125 0.5125 0.5148 0.5148 0.4350 0.3621
0.3621 0.2990 0.2990 0.2575 0.2575 0.2954 0.2813 0.2813 0.0705 0.0872
0.0965 0.1363 0.1363 0.1519 0.1378 0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.74821287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86419344
PAW double counting = 1713.60385695 -1613.43365556
entropy T*S EENTRO = -0.30673900
eigenvalues EBANDS = -526.63771852
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15560657 eV
energy without entropy = -38.84886757 energy(sigma->0) = -39.05336024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 265
total energy-change (2. order) :-0.3686951E-04 (-0.7162071E-05)
number of electron 63.9999944 magnetization
augmentation part -0.5565573 magnetization
Broyden mixing:
rms(total) = 0.12849E-01 rms(broyden)= 0.12840E-01
rms(prec ) = 0.17509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
5.5594 3.2436 2.1371 1.6444 1.3142 1.3142 1.1875 1.1875 0.8269 0.8269
0.6931 0.6931 0.3322 0.3322 0.5108 0.5108 0.5218 0.5218 0.4538 0.4335
0.3622 0.3622 0.2990 0.2990 0.2575 0.2575 0.2955 0.2813 0.2813 0.0705
0.0872 0.0965 0.1363 0.1363 0.1519 0.1191 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.75508046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86450077
PAW double counting = 1713.56547187 -1613.39537521
entropy T*S EENTRO = -0.30766611
eigenvalues EBANDS = -526.63016328
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15564344 eV
energy without entropy = -38.84797733 energy(sigma->0) = -39.05308807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 230
total energy-change (2. order) : 0.9617170E-05 (-0.1971683E-05)
number of electron 63.9999944 magnetization
augmentation part -0.5565573 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -455.14332245
-Hartree energ DENC = -1296.75009031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.86424738
PAW double counting = 1713.54588682 -1613.37567975
entropy T*S EENTRO = -0.30726444
eigenvalues EBANDS = -526.63540251
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.15563382 eV
energy without entropy = -38.84836938 energy(sigma->0) = -39.05321234
--------------------------------------------------------------------------------------------------------
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 -73.8336 2 -74.0419 3 -74.1417 4 -96.2527 5 -95.8709
6 -96.0764 7 -95.6026 8 -94.7793 9 -95.6424 10 -79.0492
11 -40.1198 12 -40.6801 13 -39.8710 14 -40.7653 15 -40.0431
16 -40.3150 17 -40.3535 18 -40.8814 19 -40.3846 20 -43.0158
21 -40.8555 22 -40.9086 23 -40.9000 24 -40.3113 25 -41.0040
26 -40.7906 27 -41.0466 28 -40.5572 29 -41.0187
E-fermi : -4.8727 XC(G=0): -3.1438 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8050 2.00000
2 -16.5607 2.00000
3 -16.3736 2.00000
4 -16.3557 2.00000
5 -13.0245 2.00000
6 -11.7614 2.00000
7 -11.6717 2.00000
8 -11.6463 2.00000
9 -11.5827 2.00000
10 -11.0290 2.00000
11 -7.2529 2.00000
12 -7.1509 2.00000
13 -6.7940 2.00000
14 -6.5571 2.00000
15 -6.4430 2.00000
16 -6.3415 2.00000
17 -6.0015 2.00000
18 -5.6610 2.00000
19 -5.5400 2.00003
20 -5.3571 2.00326
21 -5.2855 2.01294
22 -5.2413 2.02568
23 -5.1856 2.04945
24 -5.0887 2.06310
25 -5.0560 2.02821
26 -5.0343 1.98401
27 -4.9966 1.85715
28 -4.9830 1.79409
29 -4.9392 1.52948
30 -4.9123 1.32762
31 -4.9026 1.24988
32 -4.8880 1.12886
33 -4.8600 0.89273
34 -4.8516 0.82196
35 -4.8229 0.59230
36 -4.8147 0.53105
37 -4.7736 0.26456
38 -4.7538 0.16497
39 -4.6547 -0.06426
40 -4.6185 -0.07030
41 -4.5173 -0.03065
42 -4.4191 -0.00613
43 -4.3401 -0.00108
44 -4.2636 -0.00014
45 -4.1802 -0.00001
46 -4.0148 -0.00000
47 -3.9727 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.8049 2.00000
2 -16.5607 2.00000
3 -16.3736 2.00000
4 -16.3557 2.00000
5 -13.0245 2.00000
6 -11.7614 2.00000
7 -11.6719 2.00000
8 -11.6461 2.00000
9 -11.5827 2.00000
10 -11.0290 2.00000
11 -7.2537 2.00000
12 -7.1512 2.00000
13 -6.7935 2.00000
14 -6.5562 2.00000
15 -6.4449 2.00000
16 -6.3394 2.00000
17 -6.0048 2.00000
18 -5.6559 2.00000
19 -5.5514 2.00002
20 -5.3412 2.00455
21 -5.3088 2.00856
22 -5.2186 2.03457
23 -5.1652 2.05860
24 -5.0904 2.06404
25 -5.0760 2.05349
26 -5.0234 1.95429
27 -5.0124 1.91854
28 -4.9487 1.59407
29 -4.9222 1.40438
30 -4.9126 1.33035
31 -4.9011 1.23721
32 -4.8762 1.02965
33 -4.8685 0.96383
34 -4.8555 0.85448
35 -4.8369 0.70219
36 -4.8139 0.52510
37 -4.7727 0.25968
38 -4.7588 0.18827
39 -4.6722 -0.05082
40 -4.6337 -0.07063
41 -4.5382 -0.03951
42 -4.4126 -0.00539
43 -4.3411 -0.00111
44 -4.2606 -0.00013
45 -4.1763 -0.00001
46 -4.0167 -0.00000
47 -3.9734 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.8049 2.00000
2 -16.5607 2.00000
3 -16.3736 2.00000
4 -16.3557 2.00000
5 -13.0245 2.00000
6 -11.7612 2.00000
7 -11.6718 2.00000
8 -11.6464 2.00000
9 -11.5827 2.00000
10 -11.0290 2.00000
11 -7.2527 2.00000
12 -7.1510 2.00000
13 -6.7937 2.00000
14 -6.5568 2.00000
15 -6.4430 2.00000
16 -6.3409 2.00000
17 -6.0012 2.00000
18 -5.6627 2.00000
19 -5.5403 2.00002
20 -5.3580 2.00320
21 -5.2861 2.01281
22 -5.2183 2.03469
23 -5.1605 2.06055
24 -5.1322 2.06945
25 -5.0856 2.06116
26 -5.0360 1.98828
27 -4.9868 1.81251
28 -4.9583 1.65567
29 -4.9425 1.55239
30 -4.9317 1.47589
31 -4.9082 1.29522
32 -4.8889 1.13658
33 -4.8576 0.87198
34 -4.8394 0.72182
35 -4.8235 0.59700
36 -4.7933 0.38277
37 -4.7719 0.25510
38 -4.7541 0.16611
39 -4.6526 -0.06534
40 -4.6194 -0.07040
41 -4.5219 -0.03250
42 -4.4203 -0.00627
43 -4.3429 -0.00116
44 -4.2642 -0.00015
45 -4.1813 -0.00001
46 -4.0168 -0.00000
47 -3.9836 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.8048 2.00000
2 -16.5607 2.00000
3 -16.3736 2.00000
4 -16.3557 2.00000
5 -13.0244 2.00000
6 -11.7612 2.00000
7 -11.6720 2.00000
8 -11.6462 2.00000
9 -11.5827 2.00000
10 -11.0290 2.00000
11 -7.2535 2.00000
12 -7.1512 2.00000
13 -6.7932 2.00000
14 -6.5558 2.00000
15 -6.4448 2.00000
16 -6.3390 2.00000
17 -6.0046 2.00000
18 -5.6573 2.00000
19 -5.5519 2.00002
20 -5.3370 2.00495
21 -5.3070 2.00884
22 -5.1902 2.04732
23 -5.1619 2.05996
24 -5.1364 2.06855
25 -5.0853 2.06098
26 -5.0439 2.00598
27 -4.9723 1.73801
28 -4.9526 1.61975
29 -4.9281 1.44917
30 -4.9192 1.38131
31 -4.9029 1.25182
32 -4.8808 1.06777
33 -4.8605 0.89690
34 -4.8498 0.80704
35 -4.8317 0.66053
36 -4.8084 0.48580
37 -4.7657 0.22215
38 -4.7592 0.18987
39 -4.6702 -0.05275
40 -4.6340 -0.07060
41 -4.5417 -0.04106
42 -4.4129 -0.00542
43 -4.3439 -0.00119
44 -4.2610 -0.00013
45 -4.1772 -0.00001
46 -4.0206 -0.00000
47 -3.9718 -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
13.919 16.715 -0.000 0.001 0.000 0.001 -0.002 0.000
16.715 20.074 -0.000 0.001 0.000 0.001 -0.002 0.001
-0.000 -0.000 -7.352 0.002 0.000 -10.198 0.002 0.000
0.001 0.001 0.002 -7.355 0.002 0.002 -10.202 0.003
0.000 0.000 0.000 0.002 -7.338 0.000 0.003 -10.176
0.001 0.001 -10.198 0.002 0.000 -13.497 0.003 0.000
-0.002 -0.002 0.002 -10.202 0.003 0.003 -13.503 0.004
0.000 0.001 0.000 0.003 -10.176 0.000 0.004 -13.463
total augmentation occupancy for first ion, spin component: 1
2.799 -0.456 -0.082 0.236 -0.002 0.014 -0.031 -0.000
-0.456 0.181 0.105 -0.313 0.005 -0.013 0.031 -0.001
-0.082 0.105 1.112 -0.053 0.050 -0.049 0.031 -0.022
0.236 -0.313 -0.053 1.170 -0.008 0.032 -0.089 0.010
-0.002 0.005 0.050 -0.008 1.262 -0.022 0.011 -0.056
0.014 -0.013 -0.049 0.032 -0.022 0.003 -0.004 0.002
-0.031 0.031 0.031 -0.089 0.011 -0.004 0.008 -0.001
-0.000 -0.001 -0.022 0.010 -0.056 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 -243.45462 106.75198 -318.44282 2.95887 -58.10597 12.47347
Hartree 350.11310 663.95107 283.08560 -4.08978 -54.67742 0.14985
E(xc) -195.24079 -195.45649 -195.28252 -0.10766 -0.41276 -0.04165
Local -741.97019 -1397.95219 -595.11929 -5.73378 110.36783 -16.20650
n-local 165.67223 172.16863 164.10361 3.22600 4.73527 1.77426
augment -33.35251 -34.21189 -32.80761 -0.62561 -0.42106 -0.21679
Kinetic 666.14828 655.00795 662.89592 8.59019 6.44226 2.93579
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6152158 -24.2716392 -26.0978196 4.2182171 7.9281408 0.8684180
in kB -19.7418034 -18.0034583 -19.3580254 3.1288573 5.8806887 0.6441479
external PRESSURE = -19.0344290 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
-----------------------------------------------------------------------------------------------
0.142E+02 -.161E+00 0.177E+02 -.136E+02 0.299E+01 -.264E+02 0.356E-03 -.428E+01 0.133E+02 0.947E-02 0.132E-01 -.808E-02
0.174E+02 0.193E+02 -.239E+02 -.154E+02 -.219E+02 0.264E+02 -.306E+01 0.410E+01 -.362E+01 0.102E-01 -.683E-02 -.123E-02
-.123E+02 -.136E+02 0.872E+01 0.117E+02 0.146E+02 -.838E+01 0.135E+01 -.176E+01 -.663E+00 -.972E-02 0.632E-03 -.116E-01
-.620E+00 -.113E+02 -.240E+02 0.153E+01 0.116E+02 0.257E+02 -.161E+01 -.538E+00 -.289E+01 0.507E-02 -.791E-02 -.440E-02
-.263E+02 0.177E+01 0.225E+02 0.224E+02 -.384E+01 -.208E+02 0.532E+01 0.297E+01 -.264E+01 -.114E-01 -.488E-02 -.207E-02
-.234E+02 -.493E+01 -.165E+02 0.250E+02 0.570E+01 0.173E+02 -.250E+01 -.117E+01 -.114E+01 -.516E-02 -.822E-02 0.913E-02
-.300E+02 0.178E+01 -.411E+02 0.302E+02 -.254E+01 0.443E+02 -.128E+01 0.941E+00 -.509E+01 0.623E-02 0.473E-02 0.398E-02
0.383E+02 0.265E+02 0.172E+02 -.403E+02 -.296E+02 -.141E+02 -.195E+01 -.344E+01 -.820E+01 0.804E-02 0.668E-03 -.172E-03
0.216E+02 -.170E+02 0.203E+02 -.239E+02 0.193E+02 -.192E+02 0.394E+01 -.395E+01 -.176E+01 0.140E-01 -.135E-01 -.350E-02
-.112E+02 0.195E+02 0.204E+02 0.121E+02 -.207E+02 -.200E+02 -.123E+01 0.159E+01 -.419E+00 -.121E-01 0.288E-02 -.841E-02
-.172E+01 0.204E+01 0.126E+02 0.182E+01 -.243E+01 -.124E+02 -.873E+00 0.159E+01 0.221E+00 0.455E-02 -.114E-01 0.550E-02
-.295E+01 -.138E+01 0.236E+01 0.290E+01 0.133E+01 -.228E+01 0.981E-03 0.145E-01 -.845E-02 -.139E-02 0.526E-02 -.479E-02
-.131E+02 -.372E+01 0.128E+02 0.124E+02 0.327E+01 -.121E+02 -.942E+00 -.648E+00 0.794E+00 -.650E-02 -.650E-02 -.179E-02
0.962E+01 -.311E+01 -.895E+01 -.976E+01 0.238E+01 0.846E+01 0.811E-03 -.581E-01 -.135E+00 -.280E-02 0.491E-02 0.174E-02
-.195E+01 0.967E-01 -.542E+00 0.184E+01 -.103E+00 0.854E+00 -.313E-01 0.372E-01 0.832E-01 0.239E-02 0.595E-03 0.404E-02
-.957E+01 -.111E+01 0.402E+01 0.923E+01 0.120E+01 -.402E+01 -.988E-01 0.107E+00 0.217E-01 -.327E-02 -.884E-03 -.209E-02
-.451E+01 -.233E+00 -.401E+01 0.478E+01 0.332E+00 0.399E+01 0.285E-01 -.226E-01 0.294E-01 -.250E-02 0.987E-03 0.188E-02
0.353E+01 0.194E+01 -.392E+01 -.333E+01 -.162E+01 0.380E+01 0.102E-01 0.670E-01 -.761E-02 -.335E-02 0.172E-02 0.283E-02
0.631E+01 -.891E+00 0.436E+01 -.580E+01 0.981E+00 -.368E+01 0.675E-01 -.693E-01 0.209E+00 0.565E-02 0.195E-02 -.429E-02
-.210E+01 -.174E+02 -.125E+02 0.781E+01 0.280E+02 0.188E+02 -.194E+01 -.378E+01 -.246E+01 0.237E-02 0.123E-03 0.391E-03
-.510E+00 -.430E+01 0.177E+01 0.537E+00 0.379E+01 -.202E+01 0.804E-01 -.149E+00 0.300E-01 0.141E-01 -.685E-02 0.563E-04
0.324E+01 -.253E+01 0.123E+02 -.317E+01 0.210E+01 -.115E+02 0.495E-01 -.106E+00 0.314E+00 0.317E-02 -.135E-02 -.118E-02
0.115E+02 0.121E+02 -.215E+02 -.107E+02 -.108E+02 0.194E+02 0.437E+00 0.593E+00 -.712E+00 0.348E-02 0.641E-02 -.431E-03
0.781E+01 -.296E+01 -.699E+01 -.742E+01 0.297E+01 0.697E+01 0.655E-01 -.791E-01 -.645E-02 0.109E-02 -.339E-02 0.840E-03
0.153E+02 -.361E+01 0.789E+01 -.145E+02 0.274E+01 -.642E+01 0.174E+00 -.157E+00 0.264E+00 -.564E-02 0.945E-02 -.732E-02
-.393E+01 -.220E+01 -.811E+00 0.357E+01 0.427E+00 0.886E+00 -.118E+00 -.315E+00 0.223E-01 -.124E-02 0.176E-02 0.299E-02
-.290E+01 0.453E+01 -.238E+01 0.306E+01 -.294E+01 0.240E+01 0.610E-01 0.364E+00 0.140E-01 -.231E-02 0.348E-02 0.475E-02
0.430E+01 0.318E+01 0.895E+01 -.459E+01 -.244E+01 -.869E+01 -.214E-01 0.101E+00 0.773E-01 0.160E-02 0.417E-03 -.123E-02
-.190E+01 0.544E+01 0.775E+01 0.173E+01 -.473E+01 -.727E+01 -.320E-01 0.548E-01 0.425E-01 0.501E-02 -.118E-01 -.767E-02
-----------------------------------------------------------------------------------------------
0.409E+01 0.799E+01 0.143E+02 -.107E-13 0.533E-14 0.284E-13 -.410E+01 -.799E+01 -.143E+02 0.291E-01 -.243E-01 -.321E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.12083 11.78555 7.70207 0.587824 -1.437319 4.601044
14.44700 7.84957 9.35721 -1.071405 1.509800 -1.118799
7.28304 4.82650 5.22192 0.672698 -0.766402 -0.337802
1.16150 3.83511 9.33562 -0.694976 -0.199284 -1.126360
3.76023 0.74653 5.89764 1.369824 0.894808 -0.987537
6.48853 1.46422 10.04503 -0.873022 -0.412556 -0.348729
2.96688 0.07304 9.78672 -1.093160 0.180647 -1.910882
11.97458 1.38962 7.02399 -3.966544 -6.534891 -5.069992
0.45701 9.10712 3.96107 1.588759 -1.669758 -0.655958
1.88587 5.62887 4.65163 -0.324966 0.452545 -0.084719
1.27273 7.52606 3.73091 -0.767763 1.196656 0.436811
7.55599 7.89549 2.07772 -0.048221 -0.025455 0.067329
5.10868 1.63191 4.77922 -1.613930 -1.111627 1.475177
12.60161 10.76459 9.75899 -0.136861 -0.785160 -0.624942
1.67836 9.67514 0.69760 -0.140171 0.032484 0.399471
4.08368 8.94189 4.06241 -0.444904 0.198183 0.014181
4.45003 6.62304 8.85309 0.298544 0.077254 0.016295
10.07238 9.10649 10.00356 0.213457 0.390640 -0.122651
14.81828 3.87250 6.41259 0.578021 0.022775 0.882480
12.47999 2.34437 7.62680 3.766295 6.849710 3.815844
10.13996 3.75643 5.55450 0.121097 -0.665534 -0.226199
11.77004 2.19094 4.43485 0.120851 -0.540317 1.067392
0.48841 10.86518 9.02534 1.267663 1.976570 -2.842516
12.31688 4.21441 9.34969 0.454408 -0.076558 -0.029915
13.33518 9.34862 8.26369 0.908327 -1.011119 1.724754
7.46858 9.75146 8.87413 -0.477205 -2.085128 0.100487
6.88727 7.90081 8.84130 0.214179 1.957255 0.032363
12.88364 0.03748 4.17689 -0.307603 0.836798 0.341203
8.52226 2.33586 3.77074 -0.201217 0.744983 0.512170
-----------------------------------------------------------------------------------
total drift: 0.012399 -0.020838 -0.001767
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.1556338221 eV
energy without entropy= -38.8483693827 energy(sigma->0) = -39.05321234
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.123 1.594 0.001 2.718
2 1.137 1.569 0.000 2.707
3 1.141 1.567 0.000 2.708
4 0.960 0.423 0.001 1.383
5 0.947 0.446 0.011 1.404
6 0.947 0.468 0.001 1.416
7 0.940 0.445 0.004 1.389
8 0.923 0.665 0.060 1.648
9 0.934 0.476 0.012 1.422
10 1.324 2.521 0.000 3.846
11 0.115 0.000 0.000 0.116
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 0.191 0.001 0.000 0.192
21 0.092 0.000 0.000 0.092
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.099 0.000 0.000 0.099
25 0.088 0.000 0.000 0.088
26 0.093 0.000 0.000 0.093
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 10.18 0.09 22.58
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 40.071
User time (sec): 38.264
System time (sec): 1.807
Elapsed time (sec): 40.182
Maximum memory used (kb): 1232456.
Average memory used (kb): N/A
Minor page faults: 226798
Major page faults: 0
Voluntary context switches: 514