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 2025.10.21 20:23:53
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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
POTCAR: PAW_PBE C 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
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
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.338 0.404 0.952- 30 1.58
2 0.255 0.593 0.536- 37 1.48 29 1.48 32 1.48
3 0.187 0.744 0.059- 42 1.62
4 0.598 0.510 0.462- 17 1.49 31 1.49 12 1.63
5 0.639 0.802 0.375- 16 1.50 43 1.62
6 0.081 0.295 0.406-
7 0.093 0.881 0.106- 38 1.23 42 1.32
8 0.049 0.611 0.755- 11 1.22
9 0.389 0.136 0.686- 15 0.97
10 0.743 0.047 0.866- 28 1.00 41 1.24
11 0.101 0.652 0.763- 8 1.22
12 0.643 0.440 0.404- 25 1.04 4 1.63
13 0.579 0.175 0.904-
14 0.738 0.818 0.276- 43 1.08
15 0.410 0.190 0.663- 9 0.97
16 0.584 0.757 0.427- 5 1.50
17 0.612 0.497 0.558- 4 1.49
18 0.312 0.096 0.991-
19 0.950 0.269 0.044-
20 0.094 0.274 0.742-
21 0.552 0.946 0.024- 26 0.76
22 0.083 0.003 0.091- 38 1.09
23 0.991 0.870 0.601-
24 0.471 0.586 0.731- 27 0.76
25 0.695 0.441 0.399- 12 1.04
26 0.528 0.985 0.024- 21 0.76
27 0.438 0.577 0.754- 24 0.76
28 0.722 0.106 0.854- 10 1.00
29 0.258 0.627 0.444- 2 1.48
30 0.395 0.452 0.008- 1 1.58
31 0.527 0.508 0.431- 4 1.49
32 0.195 0.539 0.558- 2 1.48
33 0.008 0.827 0.582-
34 0.923 0.750 0.518-
35 0.800 0.400 0.307- 40 1.14
36 0.590 0.147 0.945-
37 0.319 0.557 0.570- 2 1.48
38 0.060 0.947 0.126- 22 1.09 7 1.23
39 0.936 0.157 0.267-
40 0.769 0.461 0.324- 35 1.14
41 0.804 0.038 0.880- 10 1.24
42 0.140 0.831 0.068- 7 1.32 3 1.62
43 0.703 0.779 0.314- 14 1.08 5 1.62
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.337624800 0.404449690 0.952234850
0.254704840 0.592980850 0.536211370
0.186983310 0.743864830 0.059085550
0.598315110 0.509848260 0.461600480
0.638950450 0.801781930 0.375300830
0.081249470 0.295416400 0.406093660
0.092911830 0.880935210 0.105980090
0.049235200 0.610532270 0.755130420
0.389371320 0.135591150 0.686436670
0.743220050 0.046532640 0.866290100
0.101275300 0.652380290 0.762865740
0.643147250 0.439708420 0.404260540
0.578892310 0.174845180 0.903800010
0.738335840 0.818012720 0.275602750
0.409826250 0.189635220 0.662892050
0.584145210 0.757045550 0.426777960
0.611869760 0.497045020 0.558353710
0.311788020 0.096471560 0.991169270
0.949519640 0.268567660 0.044048480
0.094260460 0.274254820 0.742033370
0.552172150 0.945664990 0.023583980
0.083278480 0.003232790 0.091395170
0.991479070 0.869746670 0.601056480
0.471103750 0.586198040 0.730661390
0.695182990 0.440872470 0.398984610
0.528052530 0.984531730 0.024393370
0.437950670 0.577366010 0.753815030
0.722090590 0.106000460 0.854098420
0.258106150 0.627483720 0.444148210
0.394665670 0.452204260 0.007581670
0.527394580 0.507651090 0.430667070
0.194894780 0.538756800 0.558260920
0.007981030 0.827273210 0.582157070
0.922619230 0.749521550 0.518385470
0.800033670 0.399738800 0.307060270
0.589912050 0.146682530 0.944968820
0.318619280 0.557216310 0.569935760
0.060213020 0.947473460 0.125957700
0.936115420 0.157172400 0.266951440
0.768932000 0.461416400 0.323771940
0.804057810 0.038371670 0.879730580
0.139791740 0.831406020 0.068154440
0.703184790 0.778658280 0.313924370
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
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 5 7 25 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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= -0.914E-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 = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 104.65 706.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
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 24
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.33762480 0.40444969 0.95223485
0.25470484 0.59298085 0.53621137
0.18698331 0.74386483 0.05908555
0.59831511 0.50984826 0.46160048
0.63895045 0.80178193 0.37530083
0.08124947 0.29541640 0.40609366
0.09291183 0.88093521 0.10598009
0.04923520 0.61053227 0.75513042
0.38937132 0.13559115 0.68643667
0.74322005 0.04653264 0.86629010
0.10127530 0.65238029 0.76286574
0.64314725 0.43970842 0.40426054
0.57889231 0.17484518 0.90380001
0.73833584 0.81801272 0.27560275
0.40982625 0.18963522 0.66289205
0.58414521 0.75704555 0.42677796
0.61186976 0.49704502 0.55835371
0.31178802 0.09647156 0.99116927
0.94951964 0.26856766 0.04404848
0.09426046 0.27425482 0.74203337
0.55217215 0.94566499 0.02358398
0.08327848 0.00323279 0.09139517
0.99147907 0.86974667 0.60105648
0.47110375 0.58619804 0.73066139
0.69518299 0.44087247 0.39898461
0.52805253 0.98453173 0.02439337
0.43795067 0.57736601 0.75381503
0.72209059 0.10600046 0.85409842
0.25810615 0.62748372 0.44414821
0.39466567 0.45220426 0.00758167
0.52739458 0.50765109 0.43066707
0.19489478 0.53875680 0.55826092
0.00798103 0.82727321 0.58215707
0.92261923 0.74952155 0.51838547
0.80003367 0.39973880 0.30706027
0.58991205 0.14668253 0.94496882
0.31861928 0.55721631 0.56993576
0.06021302 0.94747346 0.12595770
0.93611542 0.15717240 0.26695144
0.76893200 0.46141640 0.32377194
0.80405781 0.03837167 0.87973058
0.13979174 0.83140602 0.06815444
0.70318479 0.77865828 0.31392437
position of ions in cartesian coordinates (Angst):
6.75249600 6.06674535 14.28352275
5.09409680 8.89471275 8.04317055
3.73966620 11.15797245 0.88628325
11.96630220 7.64772390 6.92400720
12.77900900 12.02672895 5.62951245
1.62498940 4.43124600 6.09140490
1.85823660 13.21402815 1.58970135
0.98470400 9.15798405 11.32695630
7.78742640 2.03386725 10.29655005
14.86440100 0.69798960 12.99435150
2.02550600 9.78570435 11.44298610
12.86294500 6.59562630 6.06390810
11.57784620 2.62267770 13.55700015
14.76671680 12.27019080 4.13404125
8.19652500 2.84452830 9.94338075
11.68290420 11.35568325 6.40166940
12.23739520 7.45567530 8.37530565
6.23576040 1.44707340 14.86753905
18.99039280 4.02851490 0.66072720
1.88520920 4.11382230 11.13050055
11.04344300 14.18497485 0.35375970
1.66556960 0.04849185 1.37092755
19.82958140 13.04620005 9.01584720
9.42207500 8.79297060 10.95992085
13.90365980 6.61308705 5.98476915
10.56105060 14.76797595 0.36590055
8.75901340 8.66049015 11.30722545
14.44181180 1.59000690 12.81147630
5.16212300 9.41225580 6.66222315
7.89331340 6.78306390 0.11372505
10.54789160 7.61476635 6.46000605
3.89789560 8.08135200 8.37391380
0.15962060 12.40909815 8.73235605
18.45238460 11.24282325 7.77578205
16.00067340 5.99608200 4.60590405
11.79824100 2.20023795 14.17453230
6.37238560 8.35824465 8.54903640
1.20426040 14.21210190 1.88936550
18.72230840 2.35758600 4.00427160
15.37864000 6.92124600 4.85657910
16.08115620 0.57557505 13.19595870
2.79583480 12.47109030 1.02231660
14.06369580 11.67987420 4.70886555
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 222024. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4020. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 132. kBytes
wavefun : 26298. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 111.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1497
Maximum index for augmentation-charges 1149 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6876874E+03 (-0.2662986E+04)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4241.95089577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.91405269
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.01535978
eigenvalues EBANDS = -651.60067657
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 687.68741827 eV
energy without entropy = 687.67205850 energy(sigma->0) = 687.68229835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 256
total energy-change (2. order) :-0.6098359E+03 (-0.5910308E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4241.95089577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.91405269
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.05202809
eigenvalues EBANDS = -1261.36922479
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 77.85148218 eV
energy without entropy = 77.90351028 energy(sigma->0) = 77.86882488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2319652E+03 (-0.2172651E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4241.95089577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.91405269
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.04226175
eigenvalues EBANDS = -1493.34418151
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.11370819 eV
energy without entropy = -154.07144644 energy(sigma->0) = -154.09962094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2393243E+02 (-0.2303580E+02)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4241.95089577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.91405269
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.05890889
eigenvalues EBANDS = -1517.25996856
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.04614239 eV
energy without entropy = -177.98723350 energy(sigma->0) = -178.02650609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.9472867E+00 (-0.6371176E+00)
number of electron 110.9999976 magnetization
augmentation part 4.9137698 magnetization
Broyden mixing:
rms(total) = 0.30900E+01 rms(broyden)= 0.30871E+01
rms(prec ) = 0.35429E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4241.95089577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.91405269
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.26422429
eigenvalues EBANDS = -1518.00193989
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.99342912 eV
energy without entropy = -178.72920483 energy(sigma->0) = -178.90535435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2070063E+02 (-0.1995609E+02)
number of electron 111.0000026 magnetization
augmentation part 2.0276013 magnetization
Broyden mixing:
rms(total) = 0.50482E+01 rms(broyden)= 0.50433E+01
rms(prec ) = 0.60260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3408
0.3408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4442.76036015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.60286610
PAW double counting = 4958.26675166 -4888.70850894
entropy T*S EENTRO = -0.02387104
eigenvalues EBANDS = -1348.64317558
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.69405482 eV
energy without entropy = -199.67018378 energy(sigma->0) = -199.68609781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3806587E+02 (-0.7014161E+01)
number of electron 110.9999965 magnetization
augmentation part 4.3937284 magnetization
Broyden mixing:
rms(total) = 0.23897E+01 rms(broyden)= 0.23798E+01
rms(prec ) = 0.29286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4647
0.6846 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4371.92201873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.25573504
PAW double counting = 5164.44442960 -5094.20230671
entropy T*S EENTRO = 0.03663081
eigenvalues EBANDS = -1379.81290150
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.62818835 eV
energy without entropy = -161.66481916 energy(sigma->0) = -161.64039862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1257472E+01 (-0.2369903E+01)
number of electron 110.9999981 magnetization
augmentation part 3.7153508 magnetization
Broyden mixing:
rms(total) = 0.22806E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.28809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.0592 0.2630 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4397.34442859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.18537203
PAW double counting = 5590.84583794 -5520.98894659
entropy T*S EENTRO = -0.14373387
eigenvalues EBANDS = -1354.49706007
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.37071600 eV
energy without entropy = -160.22698213 energy(sigma->0) = -160.32280471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6739368E+00 (-0.3261874E+01)
number of electron 110.9999968 magnetization
augmentation part 3.3653770 magnetization
Broyden mixing:
rms(total) = 0.33735E+01 rms(broyden)= 0.33694E+01
rms(prec ) = 0.42195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4321
1.1168 0.3148 0.1997 0.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4405.67632306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.54964287
PAW double counting = 6011.79078984 -5941.96757550
entropy T*S EENTRO = -0.12300947
eigenvalues EBANDS = -1346.84254703
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.69677921 eV
energy without entropy = -159.57376974 energy(sigma->0) = -159.65577605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7159663E+01 (-0.7205285E+00)
number of electron 110.9999979 magnetization
augmentation part 4.3714426 magnetization
Broyden mixing:
rms(total) = 0.21141E+01 rms(broyden)= 0.21113E+01
rms(prec ) = 0.27815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4090
1.1709 0.3962 0.2395 0.1533 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4411.54764122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.87931118
PAW double counting = 6131.65196006 -6061.87901055
entropy T*S EENTRO = -0.02568280
eigenvalues EBANDS = -1334.18829651
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.53711670 eV
energy without entropy = -152.51143391 energy(sigma->0) = -152.52855577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.6110094E+00 (-0.2008185E+01)
number of electron 110.9999975 magnetization
augmentation part 3.7526762 magnetization
Broyden mixing:
rms(total) = 0.17905E+01 rms(broyden)= 0.17876E+01
rms(prec ) = 0.22568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
1.4624 0.5067 0.3060 0.1862 0.0997 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4423.61570292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.49103721
PAW double counting = 6242.27398523 -6172.59052685
entropy T*S EENTRO = -0.07757862
eigenvalues EBANDS = -1321.97956444
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.92610725 eV
energy without entropy = -151.84852863 energy(sigma->0) = -151.90024771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1853096E+01 (-0.7257778E+00)
number of electron 110.9999998 magnetization
augmentation part 3.0243043 magnetization
Broyden mixing:
rms(total) = 0.33759E+01 rms(broyden)= 0.33697E+01
rms(prec ) = 0.41227E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4423
1.7089 0.6383 0.2332 0.2332 0.1349 0.0740 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4427.48810486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.27865056
PAW double counting = 6490.96615304 -6421.23033792
entropy T*S EENTRO = -0.25771461
eigenvalues EBANDS = -1320.62009212
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.77920276 eV
energy without entropy = -153.52148816 energy(sigma->0) = -153.69329789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3335975E+01 (-0.6751168E+00)
number of electron 110.9999981 magnetization
augmentation part 3.2862864 magnetization
Broyden mixing:
rms(total) = 0.29803E+01 rms(broyden)= 0.29768E+01
rms(prec ) = 0.36472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4500
1.9022 0.7200 0.2660 0.2660 0.1841 0.0934 0.0934 0.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4437.50812034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.18001534
PAW double counting = 6757.90822418 -6688.19090071
entropy T*S EENTRO = -0.17033057
eigenvalues EBANDS = -1308.23435930
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.44322826 eV
energy without entropy = -150.27289769 energy(sigma->0) = -150.38645140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3306273E+00 (-0.1046171E+01)
number of electron 110.9999984 magnetization
augmentation part 3.2839872 magnetization
Broyden mixing:
rms(total) = 0.20385E+01 rms(broyden)= 0.20314E+01
rms(prec ) = 0.26701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4210
1.9145 0.7551 0.2903 0.2903 0.1913 0.1240 0.0790 0.0790 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4445.97943829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.72804861
PAW double counting = 6914.75041318 -6845.02095303
entropy T*S EENTRO = -0.03003431
eigenvalues EBANDS = -1300.79413484
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.77385554 eV
energy without entropy = -150.74382123 energy(sigma->0) = -150.76384410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9230101E+00 (-0.2677574E+00)
number of electron 110.9999980 magnetization
augmentation part 3.8291277 magnetization
Broyden mixing:
rms(total) = 0.20361E+01 rms(broyden)= 0.20323E+01
rms(prec ) = 0.25111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
1.9365 0.6955 0.3817 0.2573 0.2573 0.1400 0.0716 0.0716 0.0736 0.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4442.84621163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.49855976
PAW double counting = 6950.83202836 -6881.07172949
entropy T*S EENTRO = -0.13100665
eigenvalues EBANDS = -1302.70472891
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.85084541 eV
energy without entropy = -149.71983876 energy(sigma->0) = -149.80717653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5783786E+00 (-0.3840907E+00)
number of electron 110.9999976 magnetization
augmentation part 3.5837554 magnetization
Broyden mixing:
rms(total) = 0.16546E+01 rms(broyden)= 0.16499E+01
rms(prec ) = 0.20683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3806
1.9921 0.5373 0.5373 0.2748 0.2748 0.1717 0.1100 0.0829 0.0829 0.0641
0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4443.56297985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.59166655
PAW double counting = 6971.92463127 -6902.16443037
entropy T*S EENTRO = -0.02251190
eigenvalues EBANDS = -1301.61108564
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.27246679 eV
energy without entropy = -149.24995489 energy(sigma->0) = -149.26496282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4701787E+00 (-0.3289418E+00)
number of electron 110.9999981 magnetization
augmentation part 3.7887157 magnetization
Broyden mixing:
rms(total) = 0.13363E+01 rms(broyden)= 0.13347E+01
rms(prec ) = 0.16628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
2.0038 0.5962 0.5962 0.2937 0.2937 0.1998 0.1321 0.0831 0.0831 0.0644
0.0603 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4443.75842764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.65292777
PAW double counting = 7012.90948618 -6943.12858981
entropy T*S EENTRO = -0.26057226
eigenvalues EBANDS = -1300.78935547
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.80228809 eV
energy without entropy = -148.54171583 energy(sigma->0) = -148.71543067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1130591E+00 (-0.1441651E+00)
number of electron 110.9999982 magnetization
augmentation part 3.2809644 magnetization
Broyden mixing:
rms(total) = 0.12924E+01 rms(broyden)= 0.12908E+01
rms(prec ) = 0.15985E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4197
2.0056 0.8637 0.8637 0.5951 0.2534 0.2534 0.1673 0.0845 0.0845 0.0966
0.0748 0.0565 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4446.17266288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.71811549
PAW double counting = 7032.78887724 -6963.01214841
entropy T*S EENTRO = -0.54693078
eigenvalues EBANDS = -1298.03672276
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.68922896 eV
energy without entropy = -148.14229818 energy(sigma->0) = -148.50691870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4915245E+00 (-0.3824730E+00)
number of electron 110.9999973 magnetization
augmentation part 4.3402331 magnetization
Broyden mixing:
rms(total) = 0.14988E+01 rms(broyden)= 0.14958E+01
rms(prec ) = 0.18477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
2.1035 1.2018 0.8020 0.5716 0.2587 0.2587 0.1794 0.1092 0.1092 0.0838
0.0838 0.0723 0.0606 0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4440.49121078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.48434217
PAW double counting = 7063.91442574 -6994.01284983
entropy T*S EENTRO = -0.15266893
eigenvalues EBANDS = -1304.49503497
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.18075346 eV
energy without entropy = -149.02808454 energy(sigma->0) = -149.12986382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3684573E+00 (-0.1881617E+00)
number of electron 110.9999984 magnetization
augmentation part 3.8250145 magnetization
Broyden mixing:
rms(total) = 0.13906E+01 rms(broyden)= 0.13894E+01
rms(prec ) = 0.17713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
2.1648 1.1171 0.7027 0.7027 0.2584 0.2584 0.1841 0.1457 0.1152 0.0829
0.0829 0.0766 0.0766 0.0578 0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4444.10035902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.67037440
PAW double counting = 7114.30456136 -7044.39022835
entropy T*S EENTRO = -0.45608563
eigenvalues EBANDS = -1300.41280205
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.81229617 eV
energy without entropy = -148.35621053 energy(sigma->0) = -148.66026762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1876417E+00 (-0.1206131E+00)
number of electron 110.9999987 magnetization
augmentation part 3.7621630 magnetization
Broyden mixing:
rms(total) = 0.13353E+01 rms(broyden)= 0.13337E+01
rms(prec ) = 0.16685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3867
2.1586 1.1416 0.7142 0.7142 0.2598 0.2598 0.1727 0.1727 0.0834 0.0834
0.1059 0.0958 0.0734 0.0561 0.0561 0.0399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4444.46235063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.72584180
PAW double counting = 7127.21631088 -7057.29837329
entropy T*S EENTRO = -0.62754233
eigenvalues EBANDS = -1299.75078400
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.62465443 eV
energy without entropy = -147.99711210 energy(sigma->0) = -148.41547366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1784926E+00 (-0.3401362E-01)
number of electron 110.9999980 magnetization
augmentation part 3.9203655 magnetization
Broyden mixing:
rms(total) = 0.78650E+00 rms(broyden)= 0.78566E+00
rms(prec ) = 0.97927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4212
2.2065 1.5392 0.6958 0.6958 0.3949 0.2914 0.2914 0.2076 0.2076 0.1078
0.1078 0.0836 0.0836 0.0683 0.0683 0.0588 0.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4444.51326219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.73372195
PAW double counting = 7129.29535991 -7059.36428174
entropy T*S EENTRO = -0.59054851
eigenvalues EBANDS = -1299.57939437
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.44616180 eV
energy without entropy = -147.85561329 energy(sigma->0) = -148.24931230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3022513E+00 (-0.1299138E+00)
number of electron 110.9999996 magnetization
augmentation part 3.1599490 magnetization
Broyden mixing:
rms(total) = 0.18466E+01 rms(broyden)= 0.18449E+01
rms(prec ) = 0.22473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4241
2.2085 1.7253 0.7489 0.6250 0.4568 0.4568 0.2429 0.2429 0.1980 0.1123
0.1123 0.0836 0.0836 0.0904 0.0676 0.0676 0.0588 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4447.00574518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.77475012
PAW double counting = 7152.63876993 -7082.69397161
entropy T*S EENTRO = -0.65709546
eigenvalues EBANDS = -1297.37736399
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.74841305 eV
energy without entropy = -148.09131759 energy(sigma->0) = -148.52938123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3473024E+00 (-0.1277772E+00)
number of electron 110.9999979 magnetization
augmentation part 3.6123661 magnetization
Broyden mixing:
rms(total) = 0.78359E+00 rms(broyden)= 0.77528E+00
rms(prec ) = 0.94660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4055
2.2186 1.6592 0.7220 0.6659 0.4480 0.4480 0.2485 0.2485 0.2000 0.1203
0.1203 0.0837 0.0837 0.0950 0.0950 0.0679 0.0679 0.0591 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4446.33915086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.76761144
PAW double counting = 7150.33061995 -7080.35699827
entropy T*S EENTRO = -0.53011228
eigenvalues EBANDS = -1297.84532380
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.40111069 eV
energy without entropy = -147.87099841 energy(sigma->0) = -148.22440659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.8522574E-01 (-0.9997684E-02)
number of electron 110.9999980 magnetization
augmentation part 3.7249482 magnetization
Broyden mixing:
rms(total) = 0.44870E+00 rms(broyden)= 0.44835E+00
rms(prec ) = 0.55575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4176
2.2111 1.3766 0.9491 0.9491 0.4911 0.4911 0.3760 0.2385 0.2385 0.1922
0.0836 0.0836 0.1132 0.1132 0.0990 0.0990 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4446.22445973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.66332934
PAW double counting = 7151.61750957 -7081.64821863
entropy T*S EENTRO = -0.57795531
eigenvalues EBANDS = -1297.88878482
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.48633643 eV
energy without entropy = -147.90838112 energy(sigma->0) = -148.29368466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2552980E-01 (-0.1630663E-01)
number of electron 110.9999978 magnetization
augmentation part 3.8691797 magnetization
Broyden mixing:
rms(total) = 0.45128E+00 rms(broyden)= 0.44998E+00
rms(prec ) = 0.56023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4473
2.1871 1.5302 1.5302 0.8462 0.5461 0.4654 0.4654 0.3418 0.2279 0.2279
0.2038 0.1196 0.0836 0.0836 0.1014 0.1014 0.0860 0.0678 0.0678 0.0589
0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4445.96897968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.65852392
PAW double counting = 7153.04120368 -7083.07044427
entropy T*S EENTRO = -0.58504910
eigenvalues EBANDS = -1298.15936391
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.51186623 eV
energy without entropy = -147.92681713 energy(sigma->0) = -148.31684986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1124794E+00 (-0.6165543E-01)
number of electron 110.9999979 magnetization
augmentation part 3.5768641 magnetization
Broyden mixing:
rms(total) = 0.92847E+00 rms(broyden)= 0.92670E+00
rms(prec ) = 0.11448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
2.2558 1.7378 1.7378 0.7413 0.7413 0.5316 0.5316 0.2939 0.2939 0.2171
0.2171 0.2054 0.0836 0.0836 0.1167 0.1019 0.1019 0.0890 0.0678 0.0678
0.0589 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4447.35745729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.69017718
PAW double counting = 7153.68503903 -7083.72089922
entropy T*S EENTRO = -0.51625167
eigenvalues EBANDS = -1296.97719676
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.62434559 eV
energy without entropy = -148.10809392 energy(sigma->0) = -148.45226170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1225799E+00 (-0.7828510E-01)
number of electron 110.9999986 magnetization
augmentation part 3.5060212 magnetization
Broyden mixing:
rms(total) = 0.65129E+00 rms(broyden)= 0.64743E+00
rms(prec ) = 0.78570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4811
2.2053 2.2053 1.6864 0.7612 0.7612 0.6392 0.4012 0.4012 0.3526 0.2328
0.2328 0.1944 0.1701 0.0836 0.0836 0.1141 0.1023 0.1023 0.0893 0.0678
0.0678 0.0589 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.04168720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.75145903
PAW double counting = 7161.81731412 -7091.85470472
entropy T*S EENTRO = -0.71311995
eigenvalues EBANDS = -1296.03327011
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.50176570 eV
energy without entropy = -147.78864574 energy(sigma->0) = -148.26405905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.7620612E-01 (-0.4511856E-01)
number of electron 110.9999976 magnetization
augmentation part 3.9185009 magnetization
Broyden mixing:
rms(total) = 0.61845E+00 rms(broyden)= 0.61643E+00
rms(prec ) = 0.77042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4994
2.5117 2.3369 1.5858 0.8494 0.8494 0.7229 0.4210 0.4210 0.3213 0.3213
0.2288 0.2288 0.2101 0.1537 0.0836 0.0836 0.1160 0.1019 0.1019 0.0892
0.0678 0.0678 0.0589 0.0519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4446.79830855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.65378007
PAW double counting = 7155.99852149 -7086.01776965
entropy T*S EENTRO = -0.53274092
eigenvalues EBANDS = -1297.45369739
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.57797181 eV
energy without entropy = -148.04523089 energy(sigma->0) = -148.40039151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3033204E-01 (-0.5072936E-01)
number of electron 110.9999983 magnetization
augmentation part 3.4571373 magnetization
Broyden mixing:
rms(total) = 0.66109E+00 rms(broyden)= 0.65911E+00
rms(prec ) = 0.80678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5284
3.1044 2.3453 1.3589 1.3589 0.7659 0.7659 0.5664 0.4146 0.4146 0.2746
0.2336 0.2336 0.2064 0.2064 0.1378 0.0836 0.0836 0.1164 0.1019 0.1019
0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.31926073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.71719678
PAW double counting = 7159.21085936 -7089.23725229
entropy T*S EENTRO = -0.68126549
eigenvalues EBANDS = -1295.81016054
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.54763978 eV
energy without entropy = -147.86637429 energy(sigma->0) = -148.32055128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.3749549E-01 (-0.6009799E-01)
number of electron 110.9999978 magnetization
augmentation part 3.8399930 magnetization
Broyden mixing:
rms(total) = 0.70984E+00 rms(broyden)= 0.70883E+00
rms(prec ) = 0.86801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5258
3.2991 2.3206 1.2923 1.2923 0.8131 0.8131 0.5275 0.4235 0.4235 0.3866
0.2414 0.2414 0.2141 0.2103 0.2103 0.1383 0.0836 0.0836 0.1161 0.1019
0.1019 0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4447.46586776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.65277924
PAW double counting = 7154.67526771 -7084.68716491
entropy T*S EENTRO = -0.54298152
eigenvalues EBANDS = -1296.78941116
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.58513527 eV
energy without entropy = -148.04215375 energy(sigma->0) = -148.40414143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2586564E-01 (-0.1700069E-01)
number of electron 110.9999983 magnetization
augmentation part 3.6018222 magnetization
Broyden mixing:
rms(total) = 0.34110E+00 rms(broyden)= 0.34025E+00
rms(prec ) = 0.42791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
3.5304 2.3104 1.5820 1.1987 1.1987 0.7132 0.5412 0.5412 0.4375 0.4375
0.4279 0.2689 0.2311 0.2311 0.2034 0.2034 0.1354 0.0836 0.0836 0.1162
0.1019 0.1019 0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.18273483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.67279912
PAW double counting = 7157.47047969 -7087.48959397
entropy T*S EENTRO = -0.68748081
eigenvalues EBANDS = -1295.91498197
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.55926963 eV
energy without entropy = -147.87178882 energy(sigma->0) = -148.33010936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6644840E-03 (-0.3893704E-02)
number of electron 110.9999982 magnetization
augmentation part 3.6687918 magnetization
Broyden mixing:
rms(total) = 0.19502E+00 rms(broyden)= 0.19426E+00
rms(prec ) = 0.23634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
4.1772 2.3129 1.9452 1.2956 1.2956 0.7322 0.7322 0.6626 0.4463 0.4463
0.4094 0.3626 0.2774 0.2308 0.2308 0.2044 0.2044 0.1358 0.0836 0.0836
0.1162 0.1019 0.1019 0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.11087357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.66163407
PAW double counting = 7157.02137375 -7087.03904055
entropy T*S EENTRO = -0.68611474
eigenvalues EBANDS = -1295.97782723
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.55860514 eV
energy without entropy = -147.87249040 energy(sigma->0) = -148.32990023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4947262E-02 (-0.1749859E-02)
number of electron 110.9999981 magnetization
augmentation part 3.6968397 magnetization
Broyden mixing:
rms(total) = 0.11864E+00 rms(broyden)= 0.11836E+00
rms(prec ) = 0.14692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6370
4.9254 2.4811 2.1515 1.2305 1.2305 0.8030 0.8030 0.6176 0.4733 0.4733
0.4024 0.4024 0.3786 0.2711 0.2311 0.2311 0.2045 0.2045 0.1358 0.0836
0.0836 0.1162 0.1019 0.1019 0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.06803566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.64893854
PAW double counting = 7155.84808889 -7085.86304996
entropy T*S EENTRO = -0.65880388
eigenvalues EBANDS = -1296.04293347
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.56355241 eV
energy without entropy = -147.90474853 energy(sigma->0) = -148.34395111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6385799E-02 (-0.2403264E-03)
number of electron 110.9999981 magnetization
augmentation part 3.6884430 magnetization
Broyden mixing:
rms(total) = 0.16901E+00 rms(broyden)= 0.16874E+00
rms(prec ) = 0.20552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
5.2064 2.5342 2.1546 1.2884 1.2884 0.7133 0.7133 0.6491 0.5585 0.5585
0.4287 0.4287 0.3826 0.3396 0.2708 0.2311 0.2311 0.2045 0.2045 0.1358
0.0836 0.0836 0.1162 0.1019 0.1019 0.0892 0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.14198105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.64425743
PAW double counting = 7155.14976695 -7085.16556779
entropy T*S EENTRO = -0.64520215
eigenvalues EBANDS = -1295.98345473
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.56993820 eV
energy without entropy = -147.92473606 energy(sigma->0) = -148.35487082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.6107142E-03 (-0.1419112E-03)
number of electron 110.9999981 magnetization
augmentation part 3.6824111 magnetization
Broyden mixing:
rms(total) = 0.92901E-01 rms(broyden)= 0.92851E-01
rms(prec ) = 0.11329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
5.3690 2.5583 2.1888 1.2872 1.2872 0.7973 0.7973 0.7412 0.7412 0.5727
0.4644 0.4644 0.4049 0.4049 0.3367 0.2716 0.2311 0.2311 0.2045 0.2045
0.1358 0.0836 0.0836 0.1162 0.1019 0.1019 0.0892 0.0678 0.0678 0.0519
0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.19335668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.64440882
PAW double counting = 7155.18328255 -7085.20081696
entropy T*S EENTRO = -0.65489587
eigenvalues EBANDS = -1295.92019250
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.56932749 eV
energy without entropy = -147.91443162 energy(sigma->0) = -148.35102887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2195135E-02 (-0.2373105E-03)
number of electron 110.9999982 magnetization
augmentation part 3.6493854 magnetization
Broyden mixing:
rms(total) = 0.61859E-01 rms(broyden)= 0.61622E-01
rms(prec ) = 0.75796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
5.9455 2.9276 2.2610 1.6935 1.3315 1.3315 0.7785 0.7392 0.7392 0.5489
0.5147 0.5147 0.4194 0.4194 0.3433 0.3433 0.2707 0.2311 0.2311 0.2045
0.2045 0.1358 0.0836 0.0836 0.1162 0.1019 0.1019 0.0892 0.0678 0.0678
0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.29602636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.64399988
PAW double counting = 7155.46354220 -7085.48263104
entropy T*S EENTRO = -0.67782954
eigenvalues EBANDS = -1295.79482091
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.57152263 eV
energy without entropy = -147.89369309 energy(sigma->0) = -148.34557945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3424007E-02 (-0.1969022E-03)
number of electron 110.9999982 magnetization
augmentation part 3.6761364 magnetization
Broyden mixing:
rms(total) = 0.46016E-01 rms(broyden)= 0.45814E-01
rms(prec ) = 0.56494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7316
6.1855 3.1263 2.3152 1.7691 1.2642 1.2642 0.7637 0.7637 0.7379 0.7379
0.5107 0.5107 0.5179 0.4297 0.4297 0.3848 0.3305 0.2705 0.2311 0.2311
0.2045 0.2045 0.1358 0.0836 0.0836 0.1162 0.1019 0.1019 0.0892 0.0678
0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.22182815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63531218
PAW double counting = 7155.16801079 -7085.18577758
entropy T*S EENTRO = -0.67050096
eigenvalues EBANDS = -1295.87240605
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.57494663 eV
energy without entropy = -147.90444567 energy(sigma->0) = -148.35144631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4588827E-03 (-0.4649361E-04)
number of electron 110.9999981 magnetization
augmentation part 3.6673078 magnetization
Broyden mixing:
rms(total) = 0.21035E-01 rms(broyden)= 0.20947E-01
rms(prec ) = 0.26022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
6.5416 3.3124 2.3719 1.8607 1.2805 1.1964 1.1964 0.7799 0.7799 0.7436
0.5840 0.5070 0.5070 0.4404 0.4201 0.4201 0.3539 0.3332 0.2707 0.2311
0.2311 0.2045 0.2045 0.1358 0.0836 0.0836 0.1162 0.1019 0.1019 0.0892
0.0678 0.0678 0.0519 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = 500.09350112
-Hartree energ DENC = -4448.23213841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63409208
PAW double counting = 7155.24357643 -7085.26122980
entropy T*S EENTRO = -0.67114545
eigenvalues EBANDS = -1295.86080350
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.57540552 eV
energy without entropy = -147.90426006 energy(sigma->0) = -148.35169036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------