./iterations/neb1_max2_image01_iter126_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 23:43:07
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 0.077 0.981 0.642-
2 0.961 0.656 0.781-
3 0.475 0.415 0.435-
4 0.086 0.314 0.771-
5 0.253 0.061 0.491-
6 0.434 0.120 0.836-
7 0.191 0.011 0.817-
8 0.796 0.117 0.585- 20 1.25
9 0.028 0.760 0.331-
10 0.145 0.443 0.390-
11 0.091 0.625 0.305-
12 0.508 0.656 0.176-
13 0.342 0.135 0.398-
14 0.843 0.896 0.813-
15 0.114 0.805 0.059-
16 0.275 0.744 0.339-
17 0.299 0.551 0.737-
18 0.673 0.758 0.833-
19 0.997 0.317 0.536-
20 0.830 0.198 0.635- 8 1.25
21 0.668 0.315 0.465-
22 0.783 0.183 0.370-
23 0.030 0.907 0.752-
24 0.819 0.352 0.779-
25 0.886 0.781 0.689-
26 0.496 0.814 0.740-
27 0.457 0.660 0.737-
28 0.852 0.010 0.350-
29 0.556 0.206 0.314-
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.077267170 0.981064540 0.641598900
0.960604630 0.655868120 0.781371780
0.475400360 0.414658590 0.435128950
0.086305150 0.313996200 0.771269500
0.252588190 0.060959540 0.491479410
0.434480700 0.120331440 0.836457640
0.190529660 0.011109860 0.816812490
0.796340310 0.116765560 0.585341550
0.027665890 0.760372090 0.330776950
0.145030280 0.442575810 0.389748990
0.091405120 0.625184950 0.305349710
0.507667920 0.655672480 0.176096450
0.342291740 0.134838040 0.398451340
0.842777910 0.896016350 0.812788470
0.114063270 0.805413690 0.058782180
0.274607760 0.744212510 0.338704380
0.298678880 0.551234400 0.737300540
0.673003080 0.757913950 0.833208400
0.996922720 0.317126440 0.536098410
0.829695860 0.198226000 0.634958480
0.667954590 0.315228450 0.464700480
0.782797200 0.183426240 0.369768910
0.030216170 0.906625920 0.751914790
0.819063390 0.351887030 0.778869930
0.886307570 0.780595700 0.688620310
0.496301830 0.813974320 0.739554290
0.457458080 0.659777190 0.736591990
0.852161500 0.010064420 0.350196880
0.555698950 0.205641840 0.314469940
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)
0.07726717 0.98106454 0.64159890
0.96060463 0.65586812 0.78137178
0.47540036 0.41465859 0.43512895
0.08630515 0.31399620 0.77126950
0.25258819 0.06095954 0.49147941
0.43448070 0.12033144 0.83645764
0.19052966 0.01110986 0.81681249
0.79634031 0.11676556 0.58534155
0.02766589 0.76037209 0.33077695
0.14503028 0.44257581 0.38974899
0.09140512 0.62518495 0.30534971
0.50766792 0.65567248 0.17609645
0.34229174 0.13483804 0.39845134
0.84277791 0.89601635 0.81278847
0.11406327 0.80541369 0.05878218
0.27460776 0.74421251 0.33870438
0.29867888 0.55123440 0.73730054
0.67300308 0.75791395 0.83320840
0.99692272 0.31712644 0.53609841
0.82969586 0.19822600 0.63495848
0.66795459 0.31522845 0.46470048
0.78279720 0.18342624 0.36976891
0.03021617 0.90662592 0.75191479
0.81906339 0.35188703 0.77886993
0.88630757 0.78059570 0.68862031
0.49630183 0.81397432 0.73955429
0.45745808 0.65977719 0.73659199
0.85216150 0.01006442 0.35019688
0.55569895 0.20564184 0.31446994
position of ions in cartesian coordinates (Angst):
1.15900755 11.77277448 7.69918680
14.40906945 7.87041744 9.37646136
7.13100540 4.97590308 5.22154740
1.29457725 3.76795440 9.25523400
3.78882285 0.73151448 5.89775292
6.51721050 1.44397728 10.03749168
2.85794490 0.13331832 9.80174988
11.94510465 1.40118672 7.02409860
0.41498835 9.12446508 3.96932340
2.17545420 5.31090972 4.67698788
1.37107680 7.50221940 3.66419652
7.61501880 7.86806976 2.11315740
5.13437610 1.61805648 4.78141608
12.64166865 10.75219620 9.75346164
1.71094905 9.66496428 0.70538616
4.11911640 8.93055012 4.06445256
4.48018320 6.61481280 8.84760648
10.09504620 9.09496740 9.99850080
14.95384080 3.80551728 6.43318092
12.44543790 2.37871200 7.61950176
10.01931885 3.78274140 5.57640576
11.74195800 2.20111488 4.43722692
0.45324255 10.87951104 9.02297748
12.28595085 4.22264436 9.34643916
13.29461355 9.36714840 8.26344372
7.44452745 9.76769184 8.87465148
6.86187120 7.91732628 8.83910388
12.78242250 0.12077304 4.20236256
8.33548425 2.46770208 3.77363928
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2429
Maximum index for augmentation-charges 4328 (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) : 0.2834555E+03 (-0.1424548E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1265.51123425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52035239
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00754257
eigenvalues EBANDS = -229.03738686
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.45549901 eV
energy without entropy = 283.44795644 energy(sigma->0) = 283.45298482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2527513E+03 (-0.2446144E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1265.51123425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52035239
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01066738
eigenvalues EBANDS = -481.77043951
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 30.70423642 eV
energy without entropy = 30.71490379 energy(sigma->0) = 30.70779221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7483525E+02 (-0.6355256E+02)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1265.51123425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52035239
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04899789
eigenvalues EBANDS = -556.66535628
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.13101509 eV
energy without entropy = -44.18001298 energy(sigma->0) = -44.14734772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1327053E+02 (-0.9968570E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1265.51123425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52035239
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.17300097
eigenvalues EBANDS = -569.71389050
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.40154816 eV
energy without entropy = -57.22854720 energy(sigma->0) = -57.34388117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1507591E+01 (-0.1426576E+01)
number of electron 64.0000031 magnetization
augmentation part 0.7939132 magnetization
Broyden mixing:
rms(total) = 0.26203E+01 rms(broyden)= 0.26190E+01
rms(prec ) = 0.37305E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1265.51123425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.52035239
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.15555916
eigenvalues EBANDS = -571.23892333
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90913918 eV
energy without entropy = -58.75358003 energy(sigma->0) = -58.85728613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5801275E+02 (-0.6683965E+02)
number of electron 63.9999996 magnetization
augmentation part -2.1242048 magnetization
Broyden mixing:
rms(total) = 0.47737E+01 rms(broyden)= 0.47711E+01
rms(prec ) = 0.64826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
0.3407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1411.37157549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.68020687
PAW double counting = 1866.60589060 -1767.35714387
entropy T*S EENTRO = -0.00146472
eigenvalues EBANDS = -490.93464152
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.92189309 eV
energy without entropy = -116.92042836 energy(sigma->0) = -116.92140485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) : 0.6244285E+02 (-0.6485277E+01)
number of electron 64.0000027 magnetization
augmentation part -1.0491389 magnetization
Broyden mixing:
rms(total) = 0.28140E+01 rms(broyden)= 0.28131E+01
rms(prec ) = 0.38471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2429
0.2429 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1311.33051348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.03463827
PAW double counting = 1723.78369866 -1623.82091579
entropy T*S EENTRO = 0.11357361
eigenvalues EBANDS = -524.71635446
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.47903814 eV
energy without entropy = -54.59261175 energy(sigma->0) = -54.51689601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.7410537E+01 (-0.3137934E+01)
number of electron 64.0000024 magnetization
augmentation part -0.8553220 magnetization
Broyden mixing:
rms(total) = 0.24706E+01 rms(broyden)= 0.24703E+01
rms(prec ) = 0.34030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2974
0.3626 0.2647 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1306.77933323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.77141099
PAW double counting = 1721.45320310 -1621.45230918
entropy T*S EENTRO = 0.01591833
eigenvalues EBANDS = -521.53422652
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.06850145 eV
energy without entropy = -47.08441978 energy(sigma->0) = -47.07380756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3224817E+01 (-0.5324040E+00)
number of electron 64.0000022 magnetization
augmentation part -1.1700982 magnetization
Broyden mixing:
rms(total) = 0.23356E+01 rms(broyden)= 0.23354E+01
rms(prec ) = 0.32017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3855
0.4503 0.4503 0.3207 0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1309.28654445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.85986708
PAW double counting = 1700.31992024 -1600.35949498
entropy T*S EENTRO = -0.05604903
eigenvalues EBANDS = -515.77821870
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.84368478 eV
energy without entropy = -43.78763576 energy(sigma->0) = -43.82500177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 681
total energy-change (2. order) :-0.1166973E+01 (-0.9030929E+01)
number of electron 63.9999990 magnetization
augmentation part -0.9238147 magnetization
Broyden mixing:
rms(total) = 0.31402E+01 rms(broyden)= 0.31374E+01
rms(prec ) = 0.42569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
0.4978 0.4978 0.3323 0.3323 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1295.45688472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08817009
PAW double counting = 1620.75140824 -1520.69193801
entropy T*S EENTRO = 0.02461006
eigenvalues EBANDS = -530.18285815
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.01065743 eV
energy without entropy = -45.03526749 energy(sigma->0) = -45.01886078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1170160E+01 (-0.1828308E+01)
number of electron 64.0000004 magnetization
augmentation part -0.6299886 magnetization
Broyden mixing:
rms(total) = 0.30256E+01 rms(broyden)= 0.30247E+01
rms(prec ) = 0.42188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3647
0.5692 0.5692 0.3188 0.3188 0.2060 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1285.77043621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.56962421
PAW double counting = 1605.61815273 -1505.41037708
entropy T*S EENTRO = 0.07239124
eigenvalues EBANDS = -540.71700737
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.18081742 eV
energy without entropy = -46.25320866 energy(sigma->0) = -46.20494783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.1884205E+01 (-0.1325105E+01)
number of electron 64.0000016 magnetization
augmentation part 0.2708580 magnetization
Broyden mixing:
rms(total) = 0.22379E+01 rms(broyden)= 0.22366E+01
rms(prec ) = 0.31600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3711
0.8848 0.3166 0.3166 0.3420 0.3420 0.1978 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1283.60984287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.30013394
PAW double counting = 1637.25452045 -1537.04476511
entropy T*S EENTRO = -0.01325335
eigenvalues EBANDS = -540.64024100
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.29661289 eV
energy without entropy = -44.28335954 energy(sigma->0) = -44.29219510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 585
total energy-change (2. order) : 0.2205549E+01 (-0.7724542E+00)
number of electron 63.9999994 magnetization
augmentation part -0.7198953 magnetization
Broyden mixing:
rms(total) = 0.31327E+01 rms(broyden)= 0.31317E+01
rms(prec ) = 0.42519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3777
1.0993 0.3440 0.3440 0.3465 0.3465 0.2950 0.1497 0.0961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.10218149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.63489312
PAW double counting = 1662.09806141 -1561.95714383
entropy T*S EENTRO = -0.01370547
eigenvalues EBANDS = -530.20782280
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.09106401 eV
energy without entropy = -42.07735853 energy(sigma->0) = -42.08649551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.2412201E+01 (-0.3564301E+00)
number of electron 64.0000013 magnetization
augmentation part -0.3529534 magnetization
Broyden mixing:
rms(total) = 0.14989E+01 rms(broyden)= 0.14968E+01
rms(prec ) = 0.20466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
1.2264 0.3605 0.3605 0.3538 0.3538 0.3157 0.1434 0.1434 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1293.90100919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.71306635
PAW double counting = 1682.34687217 -1582.19693943
entropy T*S EENTRO = -0.20703179
eigenvalues EBANDS = -525.89065651
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.67886335 eV
energy without entropy = -39.47183156 energy(sigma->0) = -39.60985275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.3952352E+00 (-0.4634909E+00)
number of electron 64.0000009 magnetization
augmentation part -0.9904829 magnetization
Broyden mixing:
rms(total) = 0.20988E+01 rms(broyden)= 0.20971E+01
rms(prec ) = 0.29008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
1.2518 0.3640 0.3640 0.3474 0.3474 0.3020 0.1406 0.1406 0.0991 0.0537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1298.16624090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.79309390
PAW double counting = 1703.96112314 -1603.84075139
entropy T*S EENTRO = -0.05074497
eigenvalues EBANDS = -522.22741339
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.07409856 eV
energy without entropy = -40.02335359 energy(sigma->0) = -40.05718357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) :-0.8066466E-01 (-0.4004077E+00)
number of electron 64.0000025 magnetization
augmentation part -0.8390435 magnetization
Broyden mixing:
rms(total) = 0.19919E+01 rms(broyden)= 0.19894E+01
rms(prec ) = 0.27494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
1.3583 0.4738 0.4738 0.3430 0.3430 0.2847 0.2847 0.1530 0.1530 0.0899
0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1299.01665119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.77562773
PAW double counting = 1716.63963762 -1616.51715460
entropy T*S EENTRO = 0.10854607
eigenvalues EBANDS = -521.60160391
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.15476323 eV
energy without entropy = -40.26330930 energy(sigma->0) = -40.19094525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 574
total energy-change (2. order) : 0.1022030E+01 (-0.2182631E+00)
number of electron 64.0000026 magnetization
augmentation part -0.4583254 magnetization
Broyden mixing:
rms(total) = 0.63559E+00 rms(broyden)= 0.63221E+00
rms(prec ) = 0.86436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3846
1.5392 0.7437 0.3427 0.3427 0.4283 0.3125 0.3125 0.1745 0.1463 0.1463
0.0831 0.0429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1295.82251149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.52823890
PAW double counting = 1707.21315472 -1607.06204911
entropy T*S EENTRO = -0.20392364
eigenvalues EBANDS = -523.24247766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.13273322 eV
energy without entropy = -38.92880958 energy(sigma->0) = -39.06475867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2892934E-01 (-0.1004577E+00)
number of electron 64.0000025 magnetization
augmentation part -0.3396362 magnetization
Broyden mixing:
rms(total) = 0.10033E+01 rms(broyden)= 0.10027E+01
rms(prec ) = 0.13950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3870
1.5231 0.9164 0.3432 0.3432 0.3178 0.3178 0.3319 0.3319 0.1844 0.1469
0.1469 0.0849 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1294.00344825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.28982604
PAW double counting = 1710.44345460 -1610.26680113
entropy T*S EENTRO = -0.13896078
eigenvalues EBANDS = -524.94256809
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.16166256 eV
energy without entropy = -39.02270178 energy(sigma->0) = -39.11534230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1457017E+00 (-0.5935898E-01)
number of electron 64.0000027 magnetization
augmentation part -0.3573148 magnetization
Broyden mixing:
rms(total) = 0.10919E+01 rms(broyden)= 0.10916E+01
rms(prec ) = 0.14870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4322
1.5347 1.4333 0.5020 0.5020 0.3454 0.3454 0.3168 0.3168 0.2025 0.1484
0.1484 0.1286 0.0841 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1293.16794272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.18013705
PAW double counting = 1711.07669569 -1610.89385560
entropy T*S EENTRO = -0.15274094
eigenvalues EBANDS = -525.80649280
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.30736427 eV
energy without entropy = -39.15462333 energy(sigma->0) = -39.25645062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.7931685E-01 (-0.1638502E+00)
number of electron 64.0000025 magnetization
augmentation part -0.1413306 magnetization
Broyden mixing:
rms(total) = 0.12559E+01 rms(broyden)= 0.12551E+01
rms(prec ) = 0.17762E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4317
1.8207 1.4100 0.3451 0.3451 0.4888 0.4190 0.3155 0.3155 0.3223 0.1473
0.1473 0.1574 0.1143 0.0843 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.04932365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97714664
PAW double counting = 1701.69839135 -1601.52098206
entropy T*S EENTRO = -0.13345724
eigenvalues EBANDS = -526.81529121
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.38668112 eV
energy without entropy = -39.25322388 energy(sigma->0) = -39.34219538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) : 0.1745664E+00 (-0.6643853E-01)
number of electron 64.0000014 magnetization
augmentation part -0.4129149 magnetization
Broyden mixing:
rms(total) = 0.10476E+01 rms(broyden)= 0.10473E+01
rms(prec ) = 0.14677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4230
2.0396 1.1041 0.5359 0.5359 0.3446 0.3446 0.4102 0.3143 0.3143 0.1776
0.1447 0.1447 0.1211 0.0842 0.1093 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.76602559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.00326164
PAW double counting = 1701.90960616 -1601.74171821
entropy T*S EENTRO = -0.21399274
eigenvalues EBANDS = -525.86008105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.21211475 eV
energy without entropy = -38.99812201 energy(sigma->0) = -39.14078384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8468215E-01 (-0.4805448E-01)
number of electron 64.0000021 magnetization
augmentation part -0.2806337 magnetization
Broyden mixing:
rms(total) = 0.84746E+00 rms(broyden)= 0.84725E+00
rms(prec ) = 0.11911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4276
2.0701 1.1935 0.6321 0.6321 0.3446 0.3446 0.3873 0.3196 0.3196 0.1457
0.1457 0.1987 0.1790 0.1309 0.0844 0.0989 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.38867291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.97495556
PAW double counting = 1703.84846541 -1603.66783100
entropy T*S EENTRO = -0.23009996
eigenvalues EBANDS = -526.12108477
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.12743260 eV
energy without entropy = -38.89733264 energy(sigma->0) = -39.05073262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 609
total energy-change (2. order) : 0.3751233E-01 (-0.2966372E-01)
number of electron 64.0000025 magnetization
augmentation part -0.3078298 magnetization
Broyden mixing:
rms(total) = 0.74757E+00 rms(broyden)= 0.74715E+00
rms(prec ) = 0.10279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4386
2.0208 1.4744 0.6561 0.6561 0.3445 0.3445 0.4413 0.3151 0.3151 0.3423
0.1915 0.1456 0.1456 0.1558 0.1211 0.0843 0.0980 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.30267724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.94306293
PAW double counting = 1705.24750911 -1605.06718785
entropy T*S EENTRO = -0.22337838
eigenvalues EBANDS = -526.14408390
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08992027 eV
energy without entropy = -38.86654189 energy(sigma->0) = -39.01546081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) : 0.5046689E-01 (-0.6082796E-01)
number of electron 64.0000015 magnetization
augmentation part -0.6111268 magnetization
Broyden mixing:
rms(total) = 0.44562E+00 rms(broyden)= 0.44455E+00
rms(prec ) = 0.61430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4393
1.8458 1.8458 0.6945 0.6945 0.3445 0.3445 0.4484 0.3674 0.3154 0.3154
0.2049 0.1456 0.1456 0.1523 0.1396 0.1158 0.0843 0.0992 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1293.27322333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.92039338
PAW double counting = 1702.88240462 -1602.72028300
entropy T*S EENTRO = -0.33754627
eigenvalues EBANDS = -524.96803384
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.03945337 eV
energy without entropy = -38.70190711 energy(sigma->0) = -38.92693795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2141340E-01 (-0.3722187E-02)
number of electron 64.0000013 magnetization
augmentation part -0.6393099 magnetization
Broyden mixing:
rms(total) = 0.57352E+00 rms(broyden)= 0.57339E+00
rms(prec ) = 0.77741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4368
1.9806 1.7703 0.7753 0.7753 0.3446 0.3446 0.3968 0.3170 0.3170 0.3453
0.2510 0.1444 0.1444 0.1633 0.1633 0.1597 0.1191 0.0843 0.0979 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1293.19050727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.88562242
PAW double counting = 1701.47169654 -1601.30983929
entropy T*S EENTRO = -0.33466160
eigenvalues EBANDS = -525.04001264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.06086678 eV
energy without entropy = -38.72620518 energy(sigma->0) = -38.94931291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 667
total energy-change (2. order) : 0.7569582E-02 (-0.9535276E-03)
number of electron 64.0000014 magnetization
augmentation part -0.5944811 magnetization
Broyden mixing:
rms(total) = 0.51250E+00 rms(broyden)= 0.51248E+00
rms(prec ) = 0.70017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4641
2.1487 1.7101 0.8927 0.8927 0.3446 0.3446 0.4498 0.4498 0.4646 0.3166
0.3166 0.2854 0.1953 0.1453 0.1453 0.1669 0.1361 0.1163 0.0843 0.0981
0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.87673434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.85657472
PAW double counting = 1700.24278991 -1600.07496955
entropy T*S EENTRO = -0.32750942
eigenvalues EBANDS = -525.33028358
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05329720 eV
energy without entropy = -38.72578778 energy(sigma->0) = -38.94412739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.5835016E-02 (-0.1042285E-01)
number of electron 64.0000016 magnetization
augmentation part -0.6585376 magnetization
Broyden mixing:
rms(total) = 0.28535E+00 rms(broyden)= 0.28466E+00
rms(prec ) = 0.39500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
2.4030 1.7623 1.1321 1.1321 0.5389 0.5389 0.3446 0.3446 0.3169 0.3169
0.3349 0.2965 0.2317 0.2317 0.1453 0.1453 0.1677 0.0426 0.1343 0.0843
0.1168 0.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1293.04524628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.83220867
PAW double counting = 1700.59329432 -1600.42139071
entropy T*S EENTRO = -0.33537686
eigenvalues EBANDS = -525.12778639
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.04746218 eV
energy without entropy = -38.71208532 energy(sigma->0) = -38.93566990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 539
total energy-change (2. order) :-0.3874611E-01 (-0.2772097E-01)
number of electron 64.0000023 magnetization
augmentation part -0.4685327 magnetization
Broyden mixing:
rms(total) = 0.59326E+00 rms(broyden)= 0.59280E+00
rms(prec ) = 0.80814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
2.4424 1.7463 1.0515 1.0515 0.5778 0.3446 0.3446 0.4677 0.4677 0.3174
0.3174 0.3128 0.3128 0.1453 0.1453 0.1968 0.1968 0.1708 0.0426 0.1358
0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.22912716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75880617
PAW double counting = 1700.14226929 -1599.95670879
entropy T*S EENTRO = -0.24977785
eigenvalues EBANDS = -526.00850501
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08620829 eV
energy without entropy = -38.83643044 energy(sigma->0) = -39.00294900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.3079274E-01 (-0.3158962E-02)
number of electron 64.0000021 magnetization
augmentation part -0.5160720 magnetization
Broyden mixing:
rms(total) = 0.36206E+00 rms(broyden)= 0.36205E+00
rms(prec ) = 0.49218E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5062
2.5656 2.0298 1.1506 0.8765 0.8765 0.3446 0.3446 0.4492 0.4492 0.4701
0.4037 0.3165 0.3165 0.2472 0.1453 0.1453 0.1858 0.1858 0.1685 0.0426
0.1351 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.36594810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.76454701
PAW double counting = 1699.95607516 -1599.77285044
entropy T*S EENTRO = -0.28809091
eigenvalues EBANDS = -525.80598332
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05541555 eV
energy without entropy = -38.76732464 energy(sigma->0) = -38.95938525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) : 0.1345601E-03 (-0.1260336E-01)
number of electron 64.0000016 magnetization
augmentation part -0.5466097 magnetization
Broyden mixing:
rms(total) = 0.25877E+00 rms(broyden)= 0.25792E+00
rms(prec ) = 0.35665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
2.7609 2.1945 1.0146 1.0146 0.6168 0.6168 0.3446 0.3446 0.4749 0.4749
0.3629 0.3629 0.3165 0.3165 0.2282 0.1453 0.1453 0.1987 0.1748 0.1677
0.0426 0.1351 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.28916643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75291218
PAW double counting = 1698.53091532 -1598.35047342
entropy T*S EENTRO = -0.32480400
eigenvalues EBANDS = -525.83149969
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05528099 eV
energy without entropy = -38.73047699 energy(sigma->0) = -38.94701299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.2537365E-01 (-0.1854805E-01)
number of electron 64.0000021 magnetization
augmentation part -0.5282227 magnetization
Broyden mixing:
rms(total) = 0.49748E+00 rms(broyden)= 0.49701E+00
rms(prec ) = 0.68050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
3.0551 2.1826 1.3879 0.9226 0.9226 0.6844 0.3446 0.3446 0.5515 0.4267
0.4267 0.3166 0.3166 0.3389 0.3389 0.1453 0.1453 0.1920 0.1920 0.1901
0.1632 0.0426 0.1350 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.36655161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74274070
PAW double counting = 1700.19677223 -1600.01529537
entropy T*S EENTRO = -0.27083829
eigenvalues EBANDS = -525.82431735
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.08065464 eV
energy without entropy = -38.80981635 energy(sigma->0) = -38.99037521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) : 0.2817167E-01 (-0.8128670E-02)
number of electron 64.0000017 magnetization
augmentation part -0.6048709 magnetization
Broyden mixing:
rms(total) = 0.14411E+00 rms(broyden)= 0.14370E+00
rms(prec ) = 0.20248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
3.2437 2.3824 1.4344 1.0333 0.9038 0.9038 0.3446 0.3446 0.5807 0.4026
0.4026 0.3167 0.3167 0.4116 0.3603 0.3603 0.1453 0.1453 0.1907 0.1907
0.1874 0.1641 0.0426 0.1350 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.54102416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.75649805
PAW double counting = 1700.33044042 -1600.15168184
entropy T*S EENTRO = -0.32489669
eigenvalues EBANDS = -525.57865380
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05248297 eV
energy without entropy = -38.72758628 energy(sigma->0) = -38.94418407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.3809777E-02 (-0.1717819E-02)
number of electron 64.0000018 magnetization
augmentation part -0.5385843 magnetization
Broyden mixing:
rms(total) = 0.85981E-01 rms(broyden)= 0.85823E-01
rms(prec ) = 0.11780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
3.5765 2.2485 1.9722 1.0780 0.9380 0.9380 0.3446 0.3446 0.5841 0.5841
0.4029 0.4029 0.3166 0.3166 0.3553 0.3492 0.3492 0.1453 0.1453 0.1891
0.1891 0.1876 0.1639 0.0426 0.1350 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.30132273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73834610
PAW double counting = 1700.45875159 -1600.27780359
entropy T*S EENTRO = -0.31082595
eigenvalues EBANDS = -525.82027322
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05629274 eV
energy without entropy = -38.74546679 energy(sigma->0) = -38.95268409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2874009E-02 (-0.2650704E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5234184 magnetization
Broyden mixing:
rms(total) = 0.86788E-01 rms(broyden)= 0.86698E-01
rms(prec ) = 0.12133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6067
3.7830 2.3468 1.9908 1.1021 0.9808 0.9808 0.7381 0.3446 0.3446 0.4180
0.4180 0.4423 0.4346 0.4346 0.3166 0.3166 0.3520 0.3520 0.1453 0.1453
0.1898 0.1898 0.1872 0.1639 0.0426 0.1350 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.21542205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.73281098
PAW double counting = 1700.34728574 -1600.16493081
entropy T*S EENTRO = -0.31299327
eigenvalues EBANDS = -525.90275239
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05916675 eV
energy without entropy = -38.74617348 energy(sigma->0) = -38.95483566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) : 0.6544399E-03 (-0.5376595E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5652779 magnetization
Broyden mixing:
rms(total) = 0.21922E-01 rms(broyden)= 0.21730E-01
rms(prec ) = 0.30441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
4.1630 2.5983 1.9588 1.1366 1.1366 0.9419 0.9419 0.3446 0.3446 0.5045
0.5045 0.4073 0.4073 0.4515 0.3166 0.3166 0.3698 0.3502 0.3502 0.1453
0.1453 0.1897 0.1897 0.1872 0.1639 0.0426 0.1350 0.0843 0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.39234849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74227988
PAW double counting = 1700.84565245 -1600.66527729
entropy T*S EENTRO = -0.32247704
eigenvalues EBANDS = -525.72317688
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05851231 eV
energy without entropy = -38.73603527 energy(sigma->0) = -38.95101996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.9847232E-03 (-0.1333764E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5577954 magnetization
Broyden mixing:
rms(total) = 0.54718E-01 rms(broyden)= 0.54687E-01
rms(prec ) = 0.75242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6623
4.4093 2.8777 1.8430 1.5823 1.0027 1.0027 0.8072 0.8072 0.3446 0.3446
0.5672 0.4644 0.4644 0.4101 0.4101 0.3166 0.3166 0.3883 0.3372 0.3372
0.1453 0.1453 0.1898 0.1898 0.1872 0.1639 0.0426 0.1350 0.0843 0.1167
0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.39333769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74293537
PAW double counting = 1701.29061588 -1601.11020476
entropy T*S EENTRO = -0.31784839
eigenvalues EBANDS = -525.72849249
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05949703 eV
energy without entropy = -38.74164864 energy(sigma->0) = -38.95354757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) : 0.2724491E-03 (-0.1688332E-03)
number of electron 64.0000018 magnetization
augmentation part -0.5619882 magnetization
Broyden mixing:
rms(total) = 0.21467E-01 rms(broyden)= 0.21368E-01
rms(prec ) = 0.29094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6822
4.4934 2.9028 1.8235 1.8235 1.0822 1.0822 0.9337 0.9337 0.3446 0.3446
0.5772 0.5772 0.4094 0.4094 0.4450 0.4450 0.3166 0.3166 0.3929 0.3397
0.3397 0.1453 0.1453 0.1898 0.1898 0.1872 0.1639 0.0426 0.1350 0.0843
0.1167 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.40173375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74374124
PAW double counting = 1701.33344466 -1601.15348404
entropy T*S EENTRO = -0.32220083
eigenvalues EBANDS = -525.71582692
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05922459 eV
energy without entropy = -38.73702376 energy(sigma->0) = -38.95182431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2939693E-03 (-0.2125165E-04)
number of electron 64.0000018 magnetization
augmentation part -0.5543476 magnetization
Broyden mixing:
rms(total) = 0.24805E-01 rms(broyden)= 0.24785E-01
rms(prec ) = 0.34201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
4.7306 2.8196 2.0922 2.0922 1.1557 0.9049 0.9049 0.7523 0.7523 0.7406
0.3446 0.3446 0.4762 0.4762 0.4099 0.4099 0.3166 0.3166 0.4069 0.4069
0.3408 0.3408 0.1453 0.1453 0.1898 0.1898 0.1872 0.0426 0.1639 0.0843
0.1350 0.0980 0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.36683306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74181137
PAW double counting = 1701.20716316 -1601.02654204
entropy T*S EENTRO = -0.32133426
eigenvalues EBANDS = -525.75061878
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05951856 eV
energy without entropy = -38.73818430 energy(sigma->0) = -38.95240714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 241
total energy-change (2. order) :-0.9519062E-05 (-0.6853770E-05)
number of electron 64.0000018 magnetization
augmentation part -0.5543476 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = -460.18915638
-Hartree energ DENC = -1292.38293495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.74244179
PAW double counting = 1701.18002297 -1600.99935704
entropy T*S EENTRO = -0.32232334
eigenvalues EBANDS = -525.73421255
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.05952807 eV
energy without entropy = -38.73720474 energy(sigma->0) = -38.95208696
--------------------------------------------------------------------------------------------------------
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 -73.8428 2 -74.0345 3 -74.1527 4 -96.2349 5 -95.8684
6 -96.0851 7 -95.5589 8 -94.7950 9 -95.7360 10 -79.0069
11 -39.8985 12 -40.6875 13 -39.8694 14 -40.7871 15 -40.0299
16 -40.3433 17 -40.3533 18 -40.8570 19 -40.3640 20 -42.8888
21 -40.7750 22 -40.9470 23 -40.9435 24 -40.3249 25 -41.0087
26 -40.7540 27 -41.0353 28 -40.6225 29 -41.0147
E-fermi : -4.8671 XC(G=0): -3.1439 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7470 2.00000
2 -16.5871 2.00000
3 -16.3731 2.00000
4 -16.3488 2.00000
5 -12.9929 2.00000
6 -11.7479 2.00000
7 -11.6447 2.00000
8 -11.5806 2.00000
9 -11.5453 2.00000
10 -10.9931 2.00000
11 -7.2858 2.00000
12 -7.1885 2.00000
13 -6.5782 2.00000
14 -6.5123 2.00000
15 -6.4251 2.00000
16 -6.3463 2.00000
17 -5.9794 2.00000
18 -5.6982 2.00000
19 -5.5797 2.00001
20 -5.4110 2.00082
21 -5.3348 2.00462
22 -5.2239 2.03012
23 -5.1558 2.06015
24 -5.0689 2.05205
25 -5.0452 2.01943
26 -5.0019 1.90079
27 -4.9851 1.83094
28 -4.9667 1.73808
29 -4.9317 1.51645
30 -4.9176 1.41276
31 -4.8927 1.21472
32 -4.8876 1.17242
33 -4.8575 0.91887
34 -4.8461 0.82330
35 -4.8294 0.68694
36 -4.8061 0.50953
37 -4.7717 0.28533
38 -4.7489 0.16783
39 -4.6523 -0.06239
40 -4.6179 -0.07078
41 -4.5492 -0.04710
42 -4.4357 -0.00931
43 -4.3273 -0.00091
44 -4.2468 -0.00010
45 -4.1820 -0.00001
46 -4.0770 -0.00000
47 -3.9526 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7468 2.00000
2 -16.5870 2.00000
3 -16.3731 2.00000
4 -16.3488 2.00000
5 -12.9929 2.00000
6 -11.7478 2.00000
7 -11.6447 2.00000
8 -11.5806 2.00000
9 -11.5452 2.00000
10 -10.9931 2.00000
11 -7.2867 2.00000
12 -7.1887 2.00000
13 -6.5788 2.00000
14 -6.5100 2.00000
15 -6.4271 2.00000
16 -6.3441 2.00000
17 -5.9827 2.00000
18 -5.6926 2.00000
19 -5.5854 2.00000
20 -5.4001 2.00107
21 -5.3533 2.00314
22 -5.2010 2.03980
23 -5.1571 2.05964
24 -5.0709 2.05400
25 -5.0419 2.01321
26 -4.9967 1.88063
27 -4.9901 1.85324
28 -4.9526 1.65541
29 -4.9155 1.39611
30 -4.9098 1.35186
31 -4.9007 1.27987
32 -4.8691 1.01652
33 -4.8655 0.98642
34 -4.8582 0.92418
35 -4.8297 0.68956
36 -4.8068 0.51432
37 -4.7707 0.27970
38 -4.7520 0.18258
39 -4.6745 -0.04175
40 -4.6309 -0.07030
41 -4.5690 -0.05612
42 -4.4324 -0.00877
43 -4.3274 -0.00091
44 -4.2440 -0.00010
45 -4.1770 -0.00001
46 -4.0794 -0.00000
47 -3.9633 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7468 2.00000
2 -16.5870 2.00000
3 -16.3731 2.00000
4 -16.3488 2.00000
5 -12.9929 2.00000
6 -11.7477 2.00000
7 -11.6449 2.00000
8 -11.5807 2.00000
9 -11.5453 2.00000
10 -10.9930 2.00000
11 -7.2857 2.00000
12 -7.1886 2.00000
13 -6.5776 2.00000
14 -6.5125 2.00000
15 -6.4251 2.00000
16 -6.3457 2.00000
17 -5.9792 2.00000
18 -5.6992 2.00000
19 -5.5802 2.00001
20 -5.4115 2.00081
21 -5.3354 2.00456
22 -5.2041 2.03842
23 -5.1287 2.06902
24 -5.0993 2.06955
25 -5.0671 2.05019
26 -5.0226 1.96799
27 -4.9799 1.80624
28 -4.9471 1.62060
29 -4.9369 1.55227
30 -4.9291 1.49772
31 -4.9044 1.30939
32 -4.8780 1.09151
33 -4.8523 0.87533
34 -4.8369 0.74751
35 -4.8278 0.67422
36 -4.7867 0.37686
37 -4.7670 0.25932
38 -4.7532 0.18818
39 -4.6503 -0.06359
40 -4.6192 -0.07085
41 -4.5551 -0.04983
42 -4.4375 -0.00962
43 -4.3301 -0.00097
44 -4.2472 -0.00011
45 -4.1829 -0.00001
46 -4.0799 -0.00000
47 -3.9627 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7467 2.00000
2 -16.5870 2.00000
3 -16.3731 2.00000
4 -16.3488 2.00000
5 -12.9928 2.00000
6 -11.7477 2.00000
7 -11.6449 2.00000
8 -11.5807 2.00000
9 -11.5452 2.00000
10 -10.9930 2.00000
11 -7.2865 2.00000
12 -7.1887 2.00000
13 -6.5781 2.00000
14 -6.5103 2.00000
15 -6.4271 2.00000
16 -6.3436 2.00000
17 -5.9825 2.00000
18 -5.6935 2.00000
19 -5.5859 2.00000
20 -5.3989 2.00111
21 -5.3534 2.00313
22 -5.1630 2.05713
23 -5.1542 2.06081
24 -5.1042 2.07042
25 -5.0698 2.05294
26 -5.0183 1.95592
27 -4.9615 1.70832
28 -4.9492 1.63415
29 -4.9176 1.41250
30 -4.9135 1.38092
31 -4.8990 1.26589
32 -4.8770 1.08311
33 -4.8609 0.94742
34 -4.8487 0.84465
35 -4.8245 0.64794
36 -4.8007 0.47081
37 -4.7632 0.23871
38 -4.7523 0.18378
39 -4.6730 -0.04363
40 -4.6316 -0.07018
41 -4.5743 -0.05844
42 -4.4332 -0.00890
43 -4.3304 -0.00098
44 -4.2441 -0.00010
45 -4.1778 -0.00001
46 -4.0835 -0.00000
47 -3.9536 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.920 16.716 -0.000 0.001 0.000 0.000 -0.002 0.000
16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000
-0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.002
0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.008
0.000 0.000 0.001 0.005 -7.338 0.002 0.008 -10.175
0.000 0.001 -10.202 0.003 0.002 -13.504 0.004 0.003
-0.002 -0.002 0.003 -10.203 0.008 0.004 -13.505 0.012
0.000 0.000 0.002 0.008 -10.175 0.003 0.012 -13.463
total augmentation occupancy for first ion, spin component: 1
2.804 -0.461 -0.070 0.242 -0.002 0.012 -0.033 -0.001
-0.461 0.187 0.090 -0.320 0.006 -0.012 0.032 -0.001
-0.070 0.090 1.094 -0.041 0.062 -0.048 0.027 -0.023
0.242 -0.320 -0.041 1.179 0.028 0.027 -0.091 0.009
-0.002 0.006 0.062 0.028 1.287 -0.023 0.009 -0.060
0.012 -0.012 -0.048 0.027 -0.023 0.003 -0.003 0.002
-0.033 0.032 0.027 -0.091 0.009 -0.003 0.009 -0.001
-0.001 -0.001 -0.023 0.009 -0.060 0.002 -0.001 0.004
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald -229.93569 91.19028 -321.44584 6.07341 -54.84516 6.44124
Hartree 362.93452 654.06684 274.59521 -3.46431 -55.27457 -3.53218
E(xc) -195.13435 -195.32821 -195.10980 -0.09961 -0.33524 -0.04223
Local -767.04739 -1373.94028 -583.31136 -8.29806 108.67581 -8.01349
n-local 165.56541 171.86097 164.11636 3.11716 4.66560 1.42280
augment -33.40742 -34.17271 -32.94053 -0.62295 -0.52128 -0.16087
Kinetic 665.12349 655.74587 661.37630 7.62437 4.24592 4.74934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4321484 -25.1079514 -27.2503712 4.3300189 6.6110906 0.8646189
in kB -19.6060134 -18.6237919 -20.2129291 3.2117862 4.9037683 0.6413300
external PRESSURE = -19.4809115 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.151E+02 0.340E+01 0.196E+02 -.145E+02 -.103E+01 -.284E+02 -.604E-01 -.363E+01 0.136E+02 0.182E-01 0.420E-01 -.354E-01
0.173E+02 0.209E+02 -.232E+02 -.155E+02 -.234E+02 0.256E+02 -.295E+01 0.402E+01 -.355E+01 0.388E-01 -.279E-01 -.192E-01
-.175E+02 -.134E+02 0.833E+01 0.170E+02 0.144E+02 -.792E+01 0.117E+01 -.165E+01 -.742E+00 -.777E-01 -.647E-02 -.290E-01
0.642E+00 -.145E+02 -.244E+02 0.907E-02 0.152E+02 0.264E+02 -.124E+01 -.976E+00 -.312E+01 0.905E-02 -.410E-02 -.424E-01
-.265E+02 0.464E+01 0.223E+02 0.228E+02 -.681E+01 -.205E+02 0.512E+01 0.311E+01 -.281E+01 -.556E-01 0.188E-01 -.206E-01
-.235E+02 -.405E+01 -.166E+02 0.250E+02 0.477E+01 0.174E+02 -.229E+01 -.108E+01 -.112E+01 -.211E-01 -.125E-01 0.196E-01
-.297E+02 0.165E+01 -.443E+02 0.302E+02 -.225E+01 0.475E+02 -.173E+01 0.695E+00 -.535E+01 -.913E-02 0.168E-01 -.226E-03
0.372E+02 0.256E+02 0.165E+02 -.393E+02 -.288E+02 -.134E+02 -.165E+01 -.298E+01 -.786E+01 0.414E-01 0.891E-02 -.323E-02
0.207E+02 -.959E+01 0.193E+02 -.234E+02 0.123E+02 -.181E+02 0.460E+01 -.464E+01 -.212E+01 0.497E-01 -.669E-01 0.341E-02
-.696E+01 0.761E+01 0.245E+02 0.763E+01 -.771E+01 -.246E+02 -.814E+00 0.225E+00 0.193E+00 -.763E-01 -.386E-02 -.171E-01
-.261E+01 0.470E+01 0.105E+02 0.220E+01 -.414E+01 -.103E+02 -.823E+00 0.132E+01 0.231E+00 0.195E-01 -.571E-01 0.264E-01
-.317E+01 -.166E+01 0.270E+01 0.311E+01 0.159E+01 -.260E+01 0.265E-02 0.139E-01 -.753E-02 -.478E-02 0.126E-01 -.117E-01
-.136E+02 -.308E+01 0.128E+02 0.129E+02 0.262E+01 -.121E+02 -.944E+00 -.660E+00 0.797E+00 -.252E-01 -.853E-02 -.587E-02
0.980E+01 -.344E+01 -.911E+01 -.990E+01 0.265E+01 0.856E+01 0.765E-02 -.693E-01 -.149E+00 -.247E-02 0.131E-01 0.280E-02
-.192E+01 0.410E+00 -.690E+00 0.179E+01 -.395E+00 0.999E+00 -.363E-01 0.440E-01 0.793E-01 0.396E-02 -.117E-02 0.121E-01
-.862E+01 -.116E+01 0.404E+01 0.835E+01 0.127E+01 -.405E+01 -.863E-01 0.109E+00 0.236E-01 -.196E-01 -.106E-01 -.151E-02
-.417E+01 -.609E+00 -.438E+01 0.448E+01 0.720E+00 0.436E+01 0.304E-01 -.211E-01 0.296E-01 -.155E-01 -.290E-03 -.118E-02
0.358E+01 0.192E+01 -.391E+01 -.338E+01 -.162E+01 0.380E+01 0.995E-02 0.650E-01 -.576E-02 -.369E-02 0.401E-02 0.515E-02
0.736E+01 -.155E+01 0.458E+01 -.681E+01 0.160E+01 -.380E+01 0.773E-01 -.650E-01 0.236E+00 0.326E-01 0.159E-01 -.246E-01
-.203E+01 -.178E+02 -.122E+02 0.736E+01 0.281E+02 0.180E+02 -.185E+01 -.376E+01 -.236E+01 0.123E-01 0.230E-02 -.879E-03
-.835E+00 -.399E+01 0.165E+01 0.868E+00 0.350E+01 -.189E+01 0.819E-01 -.144E+00 0.286E-01 0.385E-01 -.182E-01 -.152E-03
0.351E+01 -.317E+01 0.121E+02 -.338E+01 0.258E+01 -.114E+02 0.687E-01 -.140E+00 0.303E+00 0.138E-01 -.212E-03 -.262E-02
0.125E+02 0.118E+02 -.208E+02 -.116E+02 -.105E+02 0.187E+02 0.467E+00 0.563E+00 -.670E+00 0.799E-02 0.157E-01 -.401E-02
0.725E+01 -.305E+01 -.693E+01 -.698E+01 0.307E+01 0.689E+01 0.474E-01 -.793E-01 -.108E-01 0.814E-02 -.803E-02 0.421E-03
0.150E+02 -.317E+01 0.831E+01 -.143E+02 0.238E+01 -.678E+01 0.166E+00 -.132E+00 0.272E+00 -.936E-02 0.217E-01 -.196E-01
-.412E+01 -.214E+01 -.941E+00 0.375E+01 0.405E+00 0.101E+01 -.120E+00 -.305E+00 0.212E-01 -.405E-02 0.271E-02 0.433E-02
-.312E+01 0.428E+01 -.262E+01 0.326E+01 -.273E+01 0.263E+01 0.573E-01 0.357E+00 0.148E-01 -.851E-02 0.740E-02 0.978E-02
0.397E+01 0.382E+01 0.918E+01 -.433E+01 -.293E+01 -.889E+01 -.342E-01 0.133E+00 0.887E-01 0.877E-02 0.304E-02 -.237E-02
-.279E+01 0.536E+01 0.776E+01 0.264E+01 -.464E+01 -.724E+01 -.268E-01 0.546E-01 0.452E-01 0.111E-01 -.310E-01 -.195E-01
-----------------------------------------------------------------------------------------------
0.278E+01 0.971E+01 0.141E+02 -.231E-13 0.178E-14 0.711E-14 -.275E+01 -.962E+01 -.139E+02 -.192E-01 -.719E-01 -.177E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.15901 11.77277 7.69919 0.517915 -1.217149 4.764559
14.40907 7.87042 9.37646 -1.064501 1.497110 -1.111951
7.13101 4.97590 5.22155 0.579061 -0.715275 -0.360315
1.29458 3.76795 9.25523 -0.581768 -0.361239 -1.222010
3.78882 0.73151 5.89775 1.385010 0.949146 -1.011537
6.51721 1.44398 10.03749 -0.769939 -0.372896 -0.338571
2.85794 0.13332 9.80175 -1.269146 0.117219 -2.176621
11.94510 1.40119 7.02410 -3.721140 -6.166293 -4.693563
0.41499 9.12447 3.96932 1.915896 -2.026253 -0.859382
2.17545 5.31091 4.67699 -0.225340 0.112945 0.068466
1.37108 7.50222 3.66420 -1.211535 1.821135 0.513435
7.61502 7.86807 2.11316 -0.054931 -0.042543 0.087021
5.13438 1.61806 4.78142 -1.624861 -1.125758 1.465994
12.64167 10.75220 9.75346 -0.100518 -0.844973 -0.696016
1.71095 9.66496 0.70539 -0.162797 0.056941 0.400952
4.11912 8.93055 4.06445 -0.380339 0.210231 0.015687
4.48018 6.61481 8.84761 0.323913 0.089256 0.010894
10.09505 9.09497 9.99850 0.206570 0.369803 -0.108505
14.95384 3.80552 6.43318 0.653578 0.006431 0.996689
12.44544 2.37871 7.61950 3.494358 6.486028 3.449406
10.01932 3.78274 5.57641 0.153450 -0.657624 -0.211029
11.74196 2.20111 4.43723 0.205182 -0.726932 0.991878
0.45324 10.87951 9.02298 1.384853 1.869571 -2.753912
12.28595 4.22264 9.34644 0.329749 -0.073036 -0.049043
13.29461 9.36715 8.26344 0.875526 -0.902893 1.781637
7.44453 9.76769 8.87465 -0.493375 -2.034205 0.094588
6.86187 7.91733 8.83910 0.183049 1.910337 0.035081
12.78242 0.12077 4.20236 -0.383059 1.021296 0.378260
8.33548 2.46770 3.77364 -0.164863 0.749621 0.537911
-----------------------------------------------------------------------------------
total drift: 0.007103 0.008856 -0.013469
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -39.0595280741 eV
energy without entropy= -38.7372047369 energy(sigma->0) = -38.95208696
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.123 1.595 0.001 2.719
2 1.137 1.574 0.000 2.711
3 1.142 1.576 0.000 2.718
4 0.959 0.423 0.001 1.382
5 0.947 0.446 0.010 1.403
6 0.948 0.469 0.000 1.417
7 0.938 0.446 0.004 1.389
8 0.922 0.658 0.059 1.639
9 0.939 0.460 0.009 1.407
10 1.324 2.503 0.000 3.828
11 0.111 0.000 0.000 0.112
12 0.096 0.000 0.000 0.096
13 0.116 0.000 0.000 0.116
14 0.094 0.000 0.000 0.094
15 0.100 0.000 0.000 0.100
16 0.098 0.000 0.000 0.098
17 0.098 0.000 0.000 0.098
18 0.094 0.000 0.000 0.094
19 0.096 0.000 0.000 0.096
20 0.188 0.001 0.000 0.190
21 0.093 0.000 0.000 0.093
22 0.092 0.000 0.000 0.092
23 0.094 0.000 0.000 0.094
24 0.100 0.000 0.000 0.100
25 0.088 0.000 0.000 0.088
26 0.094 0.000 0.000 0.094
27 0.088 0.000 0.000 0.088
28 0.097 0.000 0.000 0.097
29 0.092 0.000 0.000 0.092
--------------------------------------------------
tot 12.31 10.15 0.08 22.54
total amount of memory used by VASP MPI-rank0 411353. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3186. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 37.073
User time (sec): 35.323
System time (sec): 1.750
Elapsed time (sec): 37.182
Maximum memory used (kb): 1226804.
Average memory used (kb): N/A
Minor page faults: 207240
Major page faults: 0
Voluntary context switches: 484