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 2024.09.09 11:53:11
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 = Mosby(-OCH3) break ring by H atom Si-CH3 + HO-SI-(OMe)(NMe2)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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 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 = 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 = 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
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 = 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Mosby(-OCH3) break ring by H atom Si-CH
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 0.278 0.525 0.579- 14 1.66 11 1.73 4 1.87
2 0.493 0.441 0.588- 13 1.68 12 1.72 3 1.88 4 1.89
3 0.478 0.403 0.771- 16 1.10 15 1.10 37 1.10 2 1.88
4 0.391 0.509 0.501- 17 1.10 18 1.10 1 1.87 2 1.89
5 0.565 0.692 0.618- 20 1.10 21 1.11 19 1.11 13 1.42
6 0.158 0.726 0.551- 23 1.10 22 1.10 24 1.10 14 1.43
7 0.547 0.302 0.364- 26 1.10 27 1.11 25 1.11 12 1.46
8 0.575 0.188 0.572- 28 1.10 30 1.11 29 1.11 12 1.45
9 0.168 0.299 0.625- 31 1.10 33 1.11 32 1.11 11 1.45
10 0.176 0.384 0.398- 35 1.10 36 1.11 34 1.11 11 1.45
11 0.202 0.402 0.536- 9 1.45 10 1.45 1 1.73
12 0.529 0.299 0.507- 8 1.45 7 1.46 2 1.72
13 0.573 0.557 0.576- 5 1.42 2 1.68
14 0.243 0.671 0.518- 6 1.43 1 1.66
15 0.540 0.362 0.814- 3 1.10
16 0.423 0.333 0.791- 3 1.10
17 0.407 0.610 0.462- 4 1.10
18 0.381 0.446 0.412- 4 1.10
19 0.506 0.742 0.574- 5 1.11
20 0.625 0.747 0.586- 5 1.10
21 0.560 0.700 0.728- 5 1.11
22 0.153 0.749 0.658- 6 1.10
23 0.150 0.820 0.494- 6 1.10
24 0.103 0.658 0.524- 6 1.10
25 0.619 0.314 0.342- 7 1.11
26 0.512 0.387 0.316- 7 1.10
27 0.523 0.209 0.315- 7 1.11
28 0.558 0.184 0.679- 8 1.10
29 0.648 0.195 0.563- 8 1.11
30 0.554 0.092 0.527- 8 1.11
31 0.189 0.319 0.728- 9 1.10
32 0.191 0.198 0.596- 9 1.11
33 0.094 0.298 0.623- 9 1.11
34 0.200 0.288 0.356- 10 1.11
35 0.203 0.465 0.335- 10 1.10
36 0.102 0.385 0.387- 10 1.11
37 0.465 0.496 0.827- 3 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.277629830 0.525197130 0.578714210
0.493232760 0.441099850 0.588227940
0.478001500 0.403445310 0.771297880
0.390917160 0.509391140 0.501301440
0.564836440 0.692253240 0.618025010
0.157887050 0.726474970 0.550590870
0.546596460 0.302375340 0.363835530
0.574845440 0.188447950 0.572051820
0.167990530 0.299273060 0.625061030
0.175962890 0.384126270 0.397648090
0.202486890 0.401625530 0.536164300
0.529081730 0.298899940 0.507061140
0.573248180 0.557390870 0.575546040
0.242891550 0.670993730 0.518375850
0.539645000 0.362211950 0.814437580
0.423371350 0.332888240 0.791476240
0.407330610 0.609764240 0.462496830
0.381121140 0.445899940 0.412140380
0.505761990 0.741723340 0.573986600
0.624549890 0.747367950 0.585609450
0.560076650 0.700075450 0.728105300
0.152843720 0.749312190 0.658242700
0.150058180 0.819798060 0.493613070
0.103237100 0.657692140 0.523516230
0.618586440 0.313691460 0.341614650
0.511838980 0.386733250 0.316267560
0.523486470 0.209259690 0.315209990
0.558234130 0.183728220 0.678874540
0.648385960 0.195484070 0.562831220
0.554371750 0.092302080 0.526699690
0.189362670 0.318647170 0.728148960
0.191057800 0.198111900 0.595757420
0.094173190 0.297786220 0.623243250
0.200095830 0.287925050 0.356144580
0.202526620 0.465345330 0.335024810
0.102477930 0.384993910 0.387093110
0.464750320 0.496493970 0.827315940
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
----------------------------------------------------------------------------------------
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 2 23
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 = Mosby(-OCH3) break ring by H atom Si-CH
POSCAR = Mosby(-OCH3) break ring by H atom Si-CH
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 16.31 16.31*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
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 85.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 40.54 273.58
Fermi-wavevector in a.u.,A,eV,Ry = 0.628807 1.188273 5.379720 0.395398
Thomas-Fermi vector in A = 1.690879
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 21
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 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)
0.27762983 0.52519713 0.57871421
0.49323276 0.44109985 0.58822794
0.47800150 0.40344531 0.77129788
0.39091716 0.50939114 0.50130144
0.56483644 0.69225324 0.61802501
0.15788705 0.72647497 0.55059087
0.54659646 0.30237534 0.36383553
0.57484544 0.18844795 0.57205182
0.16799053 0.29927306 0.62506103
0.17596289 0.38412627 0.39764809
0.20248689 0.40162553 0.53616430
0.52908173 0.29889994 0.50706114
0.57324818 0.55739087 0.57554604
0.24289155 0.67099373 0.51837585
0.53964500 0.36221195 0.81443758
0.42337135 0.33288824 0.79147624
0.40733061 0.60976424 0.46249683
0.38112114 0.44589994 0.41214038
0.50576199 0.74172334 0.57398660
0.62454989 0.74736795 0.58560945
0.56007665 0.70007545 0.72810530
0.15284372 0.74931219 0.65824270
0.15005818 0.81979806 0.49361307
0.10323710 0.65769214 0.52351623
0.61858644 0.31369146 0.34161465
0.51183898 0.38673325 0.31626756
0.52348647 0.20925969 0.31520999
0.55823413 0.18372822 0.67887454
0.64838596 0.19548407 0.56283122
0.55437175 0.09230208 0.52669969
0.18936267 0.31864717 0.72814896
0.19105780 0.19811190 0.59575742
0.09417319 0.29778622 0.62324325
0.20009583 0.28792505 0.35614458
0.20252662 0.46534533 0.33502481
0.10247793 0.38499391 0.38709311
0.46475032 0.49649397 0.82731594
position of ions in cartesian coordinates (Angst):
4.16444745 5.25197130 5.78714210
7.39849140 4.41099850 5.88227940
7.17002250 4.03445310 7.71297880
5.86375740 5.09391140 5.01301440
8.47254660 6.92253240 6.18025010
2.36830575 7.26474970 5.50590870
8.19894690 3.02375340 3.63835530
8.62268160 1.88447950 5.72051820
2.51985795 2.99273060 6.25061030
2.63944335 3.84126270 3.97648090
3.03730335 4.01625530 5.36164300
7.93622595 2.98899940 5.07061140
8.59872270 5.57390870 5.75546040
3.64337325 6.70993730 5.18375850
8.09467500 3.62211950 8.14437580
6.35057025 3.32888240 7.91476240
6.10995915 6.09764240 4.62496830
5.71681710 4.45899940 4.12140380
7.58642985 7.41723340 5.73986600
9.36824835 7.47367950 5.85609450
8.40114975 7.00075450 7.28105300
2.29265580 7.49312190 6.58242700
2.25087270 8.19798060 4.93613070
1.54855650 6.57692140 5.23516230
9.27879660 3.13691460 3.41614650
7.67758470 3.86733250 3.16267560
7.85229705 2.09259690 3.15209990
8.37351195 1.83728220 6.78874540
9.72578940 1.95484070 5.62831220
8.31557625 0.92302080 5.26699690
2.84044005 3.18647170 7.28148960
2.86586700 1.98111900 5.95757420
1.41259785 2.97786220 6.23243250
3.00143745 2.87925050 3.56144580
3.03789930 4.65345330 3.35024810
1.53716895 3.84993910 3.87093110
6.97125480 4.96493970 8.27315940
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 117400. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4040. kBytes
fftplans : 14520. kBytes
grid : 40576. kBytes
one-center: 113. kBytes
wavefun : 28151. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 85.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2428
Maximum index for augmentation-charges 1095 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) : 0.5641462E+03 (-0.2500088E+04)
number of electron 85.0000000 magnetization
augmentation part 85.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5273.97076120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.40998877
PAW double counting = 2196.47101830 -2172.02319967
entropy T*S EENTRO = -0.02486330
eigenvalues EBANDS = -524.46440501
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 564.14621848 eV
energy without entropy = 564.17108177 energy(sigma->0) = 564.15450624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6329448E+03 (-0.6104359E+03)
number of electron 85.0000000 magnetization
augmentation part 85.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5273.97076120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.40998877
PAW double counting = 2196.47101830 -2172.02319967
entropy T*S EENTRO = -0.02540430
eigenvalues EBANDS = -1157.40863232
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.79854984 eV
energy without entropy = -68.77314554 energy(sigma->0) = -68.79008174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1448792E+03 (-0.1439243E+03)
number of electron 85.0000000 magnetization
augmentation part 85.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5273.97076120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.40998877
PAW double counting = 2196.47101830 -2172.02319967
entropy T*S EENTRO = -0.05557304
eigenvalues EBANDS = -1302.25762126
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.67770753 eV
energy without entropy = -213.62213449 energy(sigma->0) = -213.65918318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7223335E+01 (-0.7201342E+01)
number of electron 85.0000000 magnetization
augmentation part 85.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5273.97076120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.40998877
PAW double counting = 2196.47101830 -2172.02319967
entropy T*S EENTRO = -0.05641697
eigenvalues EBANDS = -1309.48011230
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.90104250 eV
energy without entropy = -220.84462552 energy(sigma->0) = -220.88223684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1888289E+00 (-0.1887254E+00)
number of electron 84.9999980 magnetization
augmentation part 3.2345992 magnetization
Broyden mixing:
rms(total) = 0.26209E+01 rms(broyden)= 0.26187E+01
rms(prec ) = 0.30367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5273.97076120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 235.40998877
PAW double counting = 2196.47101830 -2172.02319967
entropy T*S EENTRO = -0.05641878
eigenvalues EBANDS = -1309.66893940
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -221.08987140 eV
energy without entropy = -221.03345262 energy(sigma->0) = -221.07106514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.1896546E+02 (-0.4308427E+01)
number of electron 84.9999976 magnetization
augmentation part 2.7348668 magnetization
Broyden mixing:
rms(total) = 0.13037E+01 rms(broyden)= 0.13034E+01
rms(prec ) = 0.14406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
1.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5454.73393204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.29092278
PAW double counting = 3847.90224697 -3825.36567078
entropy T*S EENTRO = -0.05641797
eigenvalues EBANDS = -1117.90999878
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.12440923 eV
energy without entropy = -202.06799126 energy(sigma->0) = -202.10560324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.2854481E+01 (-0.7223067E+00)
number of electron 84.9999976 magnetization
augmentation part 2.6186881 magnetization
Broyden mixing:
rms(total) = 0.63269E+00 rms(broyden)= 0.63253E+00
rms(prec ) = 0.69425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5616
1.3208 1.8024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5547.71977622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.85852497
PAW double counting = 5760.97628099 -5738.97120088
entropy T*S EENTRO = -0.05641730
eigenvalues EBANDS = -1027.10578064
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199.26992851 eV
energy without entropy = -199.21351121 energy(sigma->0) = -199.25112275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) : 0.7725543E+00 (-0.1002248E+00)
number of electron 84.9999977 magnetization
augmentation part 2.6530465 magnetization
Broyden mixing:
rms(total) = 0.15675E+00 rms(broyden)= 0.15671E+00
rms(prec ) = 0.20465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.3172 1.1695 1.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5588.45006760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.52599531
PAW double counting = 6871.20909514 -6849.24198405
entropy T*S EENTRO = -0.05641504
eigenvalues EBANDS = -988.23243851
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.49737417 eV
energy without entropy = -198.44095913 energy(sigma->0) = -198.47856916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1351349E+00 (-0.1953753E-01)
number of electron 84.9999977 magnetization
augmentation part 2.6294786 magnetization
Broyden mixing:
rms(total) = 0.59171E-01 rms(broyden)= 0.59128E-01
rms(prec ) = 0.99760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.2264 1.0646 1.0646 1.6395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5613.74944419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.80543139
PAW double counting = 7191.06243852 -7169.15627988
entropy T*S EENTRO = -0.05641340
eigenvalues EBANDS = -964.01641229
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36223927 eV
energy without entropy = -198.30582587 energy(sigma->0) = -198.34343481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.1740571E-01 (-0.3910337E-02)
number of electron 84.9999977 magnetization
augmentation part 2.6277753 magnetization
Broyden mixing:
rms(total) = 0.34129E-01 rms(broyden)= 0.34117E-01
rms(prec ) = 0.67244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5093
2.1011 2.1011 1.0831 1.1306 1.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5622.21925660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.98179079
PAW double counting = 7172.21139324 -7150.25276715
entropy T*S EENTRO = -0.05641286
eigenvalues EBANDS = -955.75802156
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34483356 eV
energy without entropy = -198.28842070 energy(sigma->0) = -198.32602927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.6037285E-02 (-0.1210122E-02)
number of electron 84.9999977 magnetization
augmentation part 2.6289671 magnetization
Broyden mixing:
rms(total) = 0.18037E-01 rms(broyden)= 0.18033E-01
rms(prec ) = 0.42572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
2.6193 2.6193 1.1862 1.1862 1.0817 1.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5631.28724527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.17130699
PAW double counting = 7142.42212978 -7120.44086358
entropy T*S EENTRO = -0.05641247
eigenvalues EBANDS = -946.89615232
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.33879628 eV
energy without entropy = -198.28238381 energy(sigma->0) = -198.31999212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3280989E-02 (-0.9591697E-03)
number of electron 84.9999977 magnetization
augmentation part 2.6268082 magnetization
Broyden mixing:
rms(total) = 0.11570E-01 rms(broyden)= 0.11566E-01
rms(prec ) = 0.23461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6607
3.2518 2.5034 1.3131 1.3131 1.0388 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5641.03196674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.36608721
PAW double counting = 7122.47368126 -7100.48066751
entropy T*S EENTRO = -0.05641244
eigenvalues EBANDS = -937.36123963
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34207726 eV
energy without entropy = -198.28566483 energy(sigma->0) = -198.32327312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.7282428E-02 (-0.3368403E-03)
number of electron 84.9999977 magnetization
augmentation part 2.6250552 magnetization
Broyden mixing:
rms(total) = 0.74267E-02 rms(broyden)= 0.74226E-02
rms(prec ) = 0.14163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8446
4.4810 2.3570 2.3570 1.3045 1.0313 1.0313 1.0974 1.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5645.20967469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.41678295
PAW double counting = 7116.44827517 -7094.45450298
entropy T*S EENTRO = -0.05641294
eigenvalues EBANDS = -933.24226780
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.34935969 eV
energy without entropy = -198.29294676 energy(sigma->0) = -198.33055538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.8028055E-02 (-0.1268876E-03)
number of electron 84.9999977 magnetization
augmentation part 2.6258228 magnetization
Broyden mixing:
rms(total) = 0.35163E-02 rms(broyden)= 0.35145E-02
rms(prec ) = 0.69381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.2315 2.5095 2.5095 1.0861 1.0861 1.2994 1.2994 1.0328 1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5647.43617667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.41326997
PAW double counting = 7116.78433054 -7094.78807606
entropy T*S EENTRO = -0.05641383
eigenvalues EBANDS = -931.02276228
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.35738775 eV
energy without entropy = -198.30097392 energy(sigma->0) = -198.33858314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4136398E-02 (-0.3438859E-04)
number of electron 84.9999977 magnetization
augmentation part 2.6256224 magnetization
Broyden mixing:
rms(total) = 0.23203E-02 rms(broyden)= 0.23198E-02
rms(prec ) = 0.44136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
6.2667 2.9226 2.3646 2.0264 1.2738 1.2738 1.1036 1.1036 0.9764 0.9764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5648.14505744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.41277104
PAW double counting = 7119.30522556 -7097.30972761
entropy T*S EENTRO = -0.05641396
eigenvalues EBANDS = -930.31676231
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36152414 eV
energy without entropy = -198.30511019 energy(sigma->0) = -198.34271949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3939041E-02 (-0.4815678E-04)
number of electron 84.9999977 magnetization
augmentation part 2.6253773 magnetization
Broyden mixing:
rms(total) = 0.15029E-02 rms(broyden)= 0.15024E-02
rms(prec ) = 0.24020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0272
6.5818 3.3662 2.4128 2.0972 1.0755 1.0755 1.3286 1.3286 1.0448 0.9943
0.9943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5648.24280948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.40054015
PAW double counting = 7121.76028999 -7099.76489423
entropy T*S EENTRO = -0.05641371
eigenvalues EBANDS = -930.21061648
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36546319 eV
energy without entropy = -198.30904947 energy(sigma->0) = -198.34665861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1016524E-02 (-0.1024031E-04)
number of electron 84.9999977 magnetization
augmentation part 2.6253970 magnetization
Broyden mixing:
rms(total) = 0.92076E-03 rms(broyden)= 0.92068E-03
rms(prec ) = 0.14709E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1151
7.1898 3.7896 2.5005 2.5005 1.3671 1.3671 1.3894 1.0981 1.0981 1.0347
1.0233 1.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5648.32019081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.40046475
PAW double counting = 7122.76092990 -7100.76577460
entropy T*S EENTRO = -0.05641359
eigenvalues EBANDS = -930.13393595
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36647971 eV
energy without entropy = -198.31006612 energy(sigma->0) = -198.34767518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.7143491E-03 (-0.1026464E-04)
number of electron 84.9999977 magnetization
augmentation part 2.6256591 magnetization
Broyden mixing:
rms(total) = 0.93544E-03 rms(broyden)= 0.93494E-03
rms(prec ) = 0.11737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0678
7.2087 4.1541 2.4936 2.4936 1.4665 1.4665 1.3270 1.0856 1.0856 0.9643
0.9643 1.0857 1.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.50582565
Ewald energy TEWEN = 3020.60838330
-Hartree energ DENC = -5648.26459297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.39693682
PAW double counting = 7121.45839857 -7099.46276074
entropy T*S EENTRO = -0.05641343
eigenvalues EBANDS = -930.18720290
atomic energy EATOM = 3063.63423162
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.36719406 eV
energy without entropy = -198.31078063 energy(sigma->0) = -198.34838958
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----------------------------------------- Iteration 1( 19) ---------------------------------------