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 2025.12.19 22:12:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 2
MAGMOM = 0.003 -0.042 -0.037 -0.015 -0.006 -1.266 3*-0.002 -0.004 0 -0.001 2*0 -0.002 4*0 -0.001 14*0
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 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.558 0.558 0.477- 4 1.63 2 1.64 5 1.64 3 1.65
2 0.601 0.611 0.358- 7 1.43 1 1.64
3 0.627 0.613 0.582- 9 1.44 1 1.65
4 0.582 0.424 0.479- 11 1.44 1 1.63
5 0.424 0.583 0.487- 13 1.42 1 1.64
6 0.385 0.638 0.876-
7 0.551 0.698 0.293- 16 1.10 15 1.11 2 1.43 8 1.52
8 0.641 0.772 0.245- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.623 0.729 0.609- 20 1.10 21 1.11 3 1.44 10 1.52
10 0.633 0.745 0.734- 24 1.10 22 1.10 23 1.10 9 1.52
11 0.680 0.367 0.443- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.772 0.368 0.530- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.357 0.556 0.581- 30 1.10 34 1.13 5 1.42 14 1.58
14 0.289 0.662 0.622- 33 1.01 32 1.11 31 1.12 13 1.58
15 0.502 0.659 0.226- 7 1.11
16 0.492 0.746 0.345- 7 1.10
17 0.603 0.838 0.194- 8 1.10
18 0.698 0.724 0.192- 8 1.10
19 0.690 0.812 0.312- 8 1.10
20 0.692 0.772 0.566- 9 1.10
21 0.544 0.767 0.579- 9 1.11
22 0.635 0.835 0.754- 10 1.10
23 0.711 0.707 0.765- 10 1.10
24 0.563 0.706 0.778- 10 1.10
25 0.654 0.281 0.425- 11 1.10
26 0.710 0.403 0.364- 11 1.11
27 0.844 0.320 0.500- 12 1.10
28 0.743 0.331 0.609- 12 1.10
29 0.799 0.454 0.548- 12 1.10
30 0.407 0.523 0.651- 13 1.10
31 0.230 0.628 0.685- 14 1.12
32 0.238 0.687 0.549- 14 1.11
33 0.332 0.728 0.651- 14 1.01
34 0.299 0.486 0.555- 13 1.13
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.558287180 0.558302540 0.476982620
0.600641250 0.610864280 0.358141270
0.627156340 0.612690960 0.582435030
0.581512000 0.424399780 0.478921340
0.423997200 0.583406440 0.487498180
0.384560920 0.638290130 0.875877370
0.551046880 0.698081830 0.293273270
0.641106280 0.772351210 0.244953190
0.623210850 0.729373720 0.609439850
0.633377380 0.745397820 0.734301840
0.680085440 0.366835700 0.443041380
0.771944090 0.368312500 0.530015240
0.356670990 0.556428350 0.581345780
0.289133540 0.661765100 0.621736600
0.502155670 0.658916880 0.225659590
0.492227350 0.746451060 0.344748840
0.603271370 0.838269670 0.193532330
0.698479180 0.724130280 0.192294910
0.689827950 0.812216560 0.311683580
0.692027670 0.772039760 0.565811320
0.543920970 0.766502820 0.579458530
0.634781590 0.834705710 0.754306850
0.711398620 0.707435320 0.764837300
0.563281540 0.706285170 0.777973730
0.654098060 0.280518090 0.425440870
0.709859310 0.403480810 0.363894280
0.844040630 0.320292680 0.500157280
0.742659810 0.330849410 0.608563530
0.799161890 0.454020940 0.547752620
0.406646820 0.522852290 0.650772480
0.229702350 0.628013510 0.685253320
0.237853980 0.686835570 0.548668050
0.331695200 0.727805740 0.651414530
0.299143460 0.486456330 0.554576000
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 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. 19.57 19.57 19.57*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= -0.329E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 20
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.55828718 0.55830254 0.47698262
0.60064125 0.61086428 0.35814127
0.62715634 0.61269096 0.58243503
0.58151200 0.42439978 0.47892134
0.42399720 0.58340644 0.48749818
0.38456092 0.63829013 0.87587737
0.55104688 0.69808183 0.29327327
0.64110628 0.77235121 0.24495319
0.62321085 0.72937372 0.60943985
0.63337738 0.74539782 0.73430184
0.68008544 0.36683570 0.44304138
0.77194409 0.36831250 0.53001524
0.35667099 0.55642835 0.58134578
0.28913354 0.66176510 0.62173660
0.50215567 0.65891688 0.22565959
0.49222735 0.74645106 0.34474884
0.60327137 0.83826967 0.19353233
0.69847918 0.72413028 0.19229491
0.68982795 0.81221656 0.31168358
0.69202767 0.77203976 0.56581132
0.54392097 0.76650282 0.57945853
0.63478159 0.83470571 0.75430685
0.71139862 0.70743532 0.76483730
0.56328154 0.70628517 0.77797373
0.65409806 0.28051809 0.42544087
0.70985931 0.40348081 0.36389428
0.84404063 0.32029268 0.50015728
0.74265981 0.33084941 0.60856353
0.79916189 0.45402094 0.54775262
0.40664682 0.52285229 0.65077248
0.22970235 0.62801351 0.68525332
0.23785398 0.68683557 0.54866805
0.33169520 0.72780574 0.65141453
0.29914346 0.48645633 0.55457600
position of ions in cartesian coordinates (Angst):
6.69944616 6.69963048 5.72379144
7.20769500 7.33037136 4.29769524
7.52587608 7.35229152 6.98922036
6.97814400 5.09279736 5.74705608
5.08796640 7.00087728 5.84997816
4.61473104 7.65948156 10.51052844
6.61256256 8.37698196 3.51927924
7.69327536 9.26821452 2.93943828
7.47853020 8.75248464 7.31327820
7.60052856 8.94477384 8.81162208
8.16102528 4.40202840 5.31649656
9.26332908 4.41975000 6.36018288
4.28005188 6.67714020 6.97614936
3.46960248 7.94118120 7.46083920
6.02586804 7.90700256 2.70791508
5.90672820 8.95741272 4.13698608
7.23925644 10.05923604 2.32238796
8.38175016 8.68956336 2.30753892
8.27793540 9.74659872 3.74020296
8.30433204 9.26447712 6.78973584
6.52705164 9.19803384 6.95350236
7.61737908 10.01646852 9.05168220
8.53678344 8.48922384 9.17804760
6.75937848 8.47542204 9.33568476
7.84917672 3.36621708 5.10529044
8.51831172 4.84176972 4.36673136
10.12848756 3.84351216 6.00188736
8.91191772 3.97019292 7.30276236
9.58994268 5.44825128 6.57303144
4.87976184 6.27422748 7.80926976
2.75642820 7.53616212 8.22303984
2.85424776 8.24202684 6.58401660
3.98034240 8.73366888 7.81697436
3.58972152 5.83747596 6.65491200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 297348. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2867. kBytes
fftplans : 20519. kBytes
grid : 73459. kBytes
one-center: 208. kBytes
wavefun : 170295. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization -1.3770000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 1338 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.6211374E+03 (-0.2516210E+04)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6460.59259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24530178
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00266171
eigenvalues EBANDS = -554.34277697
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.13740263 eV
energy without entropy = 621.13474092 energy(sigma->0) = 621.13651539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.6417906E+03 (-0.6109727E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6460.59259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24530178
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.00691801
eigenvalues EBANDS = -1196.12377245
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.65317256 eV
energy without entropy = -20.64625456 energy(sigma->0) = -20.65086656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.1740775E+03 (-0.1731830E+03)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6460.59259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24530178
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.05100735
eigenvalues EBANDS = -1370.15722751
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.73071698 eV
energy without entropy = -194.67970962 energy(sigma->0) = -194.71371452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2709
total energy-change (2. order) :-0.8350027E+01 (-0.8312989E+01)
number of electron 86.0000000 magnetization -1.3770000
augmentation part 86.0000000 magnetization -1.3770000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6460.59259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24530178
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07239047
eigenvalues EBANDS = -1378.48587167
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.08074425 eV
energy without entropy = -203.00835378 energy(sigma->0) = -203.05661409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.1492494E+00 (-0.1490491E+00)
number of electron 86.0000059 magnetization -1.5914780
augmentation part 4.7415552 magnetization -0.0183144
Broyden mixing:
rms(total) = 0.25594E+01 rms(broyden)= 0.25570E+01
rms(prec ) = 0.31077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6460.59259515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.24530178
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07231065
eigenvalues EBANDS = -1378.63520089
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.22999366 eV
energy without entropy = -203.15768300 energy(sigma->0) = -203.20589011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) : 0.1661879E+02 (-0.3743220E+01)
number of electron 86.0000064 magnetization -1.7744981
augmentation part 4.2408908 magnetization -0.2254808
Broyden mixing:
rms(total) = 0.13274E+01 rms(broyden)= 0.13254E+01
rms(prec ) = 0.15226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
1.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6629.64119450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.61855603
PAW double counting = 4249.66960344 -4247.63668458
entropy T*S EENTRO = -0.02121998
eigenvalues EBANDS = -1201.55013191
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.61120768 eV
energy without entropy = -186.58998770 energy(sigma->0) = -186.60413436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) : 0.2012743E+01 (-0.7645117E+00)
number of electron 86.0000063 magnetization -1.8984335
augmentation part 4.1543454 magnetization -0.3265361
Broyden mixing:
rms(total) = 0.68046E+00 rms(broyden)= 0.67931E+00
rms(prec ) = 0.77444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
0.9583 1.5214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6714.52090452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.34758898
PAW double counting = 5892.42658230 -5890.81562495
entropy T*S EENTRO = 0.01481751
eigenvalues EBANDS = -1119.00078793
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59846480 eV
energy without entropy = -184.61328231 energy(sigma->0) = -184.60340397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.4378045E+00 (-0.1082369E+00)
number of electron 86.0000062 magnetization -1.9369885
augmentation part 4.1738994 magnetization -0.4151794
Broyden mixing:
rms(total) = 0.25360E+00 rms(broyden)= 0.25334E+00
rms(prec ) = 0.30751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
2.0923 1.2367 0.7933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6754.92384673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.45335274
PAW double counting = 6882.99770371 -6881.34427524
entropy T*S EENTRO = 0.00591687
eigenvalues EBANDS = -1080.29937550
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.16066033 eV
energy without entropy = -184.16657719 energy(sigma->0) = -184.16263261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.6631131E-01 (-0.2150450E-01)
number of electron 86.0000065 magnetization -1.9703665
augmentation part 4.1565287 magnetization -0.3513511
Broyden mixing:
rms(total) = 0.14152E+00 rms(broyden)= 0.14109E+00
rms(prec ) = 0.20154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2262
2.2479 1.0048 1.0048 0.6473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6778.73071455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.68483997
PAW double counting = 7267.96926650 -7266.41165233
entropy T*S EENTRO = 0.04715494
eigenvalues EBANDS = -1057.60310735
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.09434901 eV
energy without entropy = -184.14150395 energy(sigma->0) = -184.11006733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.2335048E-01 (-0.7896675E-02)
number of electron 86.0000065 magnetization -1.9591714
augmentation part 4.1519108 magnetization -0.5105598
Broyden mixing:
rms(total) = 0.18335E+00 rms(broyden)= 0.18288E+00
rms(prec ) = 0.22798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
2.1626 1.3362 0.9626 0.8107 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6787.19605229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03246695
PAW double counting = 7318.34682759 -7316.75937198
entropy T*S EENTRO = -0.00885490
eigenvalues EBANDS = -1049.43587773
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07099854 eV
energy without entropy = -184.06214364 energy(sigma->0) = -184.06804690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.4131051E-02 (-0.3379199E-02)
number of electron 86.0000067 magnetization -1.9547757
augmentation part 4.1498832 magnetization -0.4598878
Broyden mixing:
rms(total) = 0.11637E+00 rms(broyden)= 0.11600E+00
rms(prec ) = 0.15133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
2.1454 1.3275 0.8906 0.8906 0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6790.21137952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.04620017
PAW double counting = 7300.89974606 -7299.29724090
entropy T*S EENTRO = 0.00770335
eigenvalues EBANDS = -1046.46176047
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06686748 eV
energy without entropy = -184.07457084 energy(sigma->0) = -184.06943527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) : 0.7934340E-02 (-0.2205051E-02)
number of electron 86.0000065 magnetization -1.9587722
augmentation part 4.1526421 magnetization -0.4172026
Broyden mixing:
rms(total) = 0.49622E-01 rms(broyden)= 0.49183E-01
rms(prec ) = 0.85257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.1704 1.4831 0.8077 0.8077 0.7967 0.6125 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6792.62161235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.07877160
PAW double counting = 7293.56654363 -7291.95951873
entropy T*S EENTRO = 0.01121098
eigenvalues EBANDS = -1044.08419209
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.05893314 eV
energy without entropy = -184.07014413 energy(sigma->0) = -184.06267014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) :-0.9419105E-02 (-0.1530668E-02)
number of electron 86.0000064 magnetization -1.9834260
augmentation part 4.1496202 magnetization -0.3411530
Broyden mixing:
rms(total) = 0.12858E+00 rms(broyden)= 0.12802E+00
rms(prec ) = 0.16720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.0330 2.0330 0.7890 0.7890 0.9439 0.9439 0.6855 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6798.62123788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.19827123
PAW double counting = 7288.11674994 -7286.50697773
entropy T*S EENTRO = 0.04685730
eigenvalues EBANDS = -1038.25187892
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06835225 eV
energy without entropy = -184.11520955 energy(sigma->0) = -184.08397135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.1953519E-01 (-0.1495895E-02)
number of electron 86.0000066 magnetization -2.0001449
augmentation part 4.1509728 magnetization -0.4069889
Broyden mixing:
rms(total) = 0.30515E-01 rms(broyden)= 0.29391E-01
rms(prec ) = 0.52817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
2.3554 2.3554 1.1222 1.1222 0.6325 0.6325 0.7726 0.6242 0.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6805.70807611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.32966150
PAW double counting = 7271.77379561 -7270.14771311
entropy T*S EENTRO = 0.02912425
eigenvalues EBANDS = -1031.27547302
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04881706 eV
energy without entropy = -184.07794131 energy(sigma->0) = -184.05852514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) :-0.1016890E-01 (-0.1073224E-02)
number of electron 86.0000068 magnetization -2.0051972
augmentation part 4.1505191 magnetization -0.4670140
Broyden mixing:
rms(total) = 0.12294E+00 rms(broyden)= 0.12225E+00
rms(prec ) = 0.15304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0046
2.3560 2.3560 1.1095 1.1095 0.5944 0.5944 0.7642 0.6213 0.3530 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6812.02656826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.43235769
PAW double counting = 7259.38953322 -7257.75510046
entropy T*S EENTRO = -0.00289904
eigenvalues EBANDS = -1025.04617293
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.05898596 eV
energy without entropy = -184.05608692 energy(sigma->0) = -184.05801962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.4209750E-02 (-0.7326447E-03)
number of electron 86.0000065 magnetization -2.0434280
augmentation part 4.1470316 magnetization -0.4093667
Broyden mixing:
rms(total) = 0.36133E-01 rms(broyden)= 0.34752E-01
rms(prec ) = 0.44502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.4860 2.4860 1.0277 1.0277 1.0901 1.0901 0.5758 0.5758 0.7430 0.6193
0.3628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6812.45587402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42851542
PAW double counting = 7257.35242536 -7255.72080211
entropy T*S EENTRO = 0.02093214
eigenvalues EBANDS = -1024.62983682
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.05477621 eV
energy without entropy = -184.07570835 energy(sigma->0) = -184.06175359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.5848487E-02 (-0.3747439E-03)
number of electron 86.0000066 magnetization -2.0863341
augmentation part 4.1478623 magnetization -0.4398458
Broyden mixing:
rms(total) = 0.33143E-01 rms(broyden)= 0.32975E-01
rms(prec ) = 0.42868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0926
2.4668 2.4668 1.3578 1.3578 1.0608 1.0608 0.6155 0.6155 0.7519 0.6211
0.3684 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6816.25712663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47379500
PAW double counting = 7253.34269300 -7251.70477013
entropy T*S EENTRO = 0.01635187
eigenvalues EBANDS = -1020.88143162
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06062470 eV
energy without entropy = -184.07697657 energy(sigma->0) = -184.06607532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.4155765E-02 (-0.4994186E-03)
number of electron 86.0000066 magnetization -2.0902919
augmentation part 4.1474994 magnetization -0.4258995
Broyden mixing:
rms(total) = 0.84209E-01 rms(broyden)= 0.84017E-01
rms(prec ) = 0.10327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0273
2.4493 2.4493 1.3759 1.3759 1.0607 1.0607 0.6336 0.6336 0.7496 0.6208
0.3620 0.2918 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6818.40512039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49468451
PAW double counting = 7252.25934128 -7250.62168227
entropy T*S EENTRO = 0.01032763
eigenvalues EBANDS = -1018.75219504
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06478046 eV
energy without entropy = -184.07510810 energy(sigma->0) = -184.06822301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.2334820E-02 (-0.5462208E-04)
number of electron 86.0000066 magnetization -2.0910527
augmentation part 4.1474201 magnetization -0.4246325
Broyden mixing:
rms(total) = 0.84656E-01 rms(broyden)= 0.84643E-01
rms(prec ) = 0.10394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
2.4493 2.4493 1.3755 1.3755 1.0607 1.0607 0.6335 0.6335 0.7496 0.6208
0.3620 0.2878 0.2878 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6818.38572570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49454495
PAW double counting = 7252.40398601 -7250.76594387
entropy T*S EENTRO = 0.01040679
eigenvalues EBANDS = -1018.76957764
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06244564 eV
energy without entropy = -184.07285244 energy(sigma->0) = -184.06591457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) : 0.1321698E-02 (-0.2263810E-04)
number of electron 86.0000066 magnetization -2.1091655
augmentation part 4.1470509 magnetization -0.4402738
Broyden mixing:
rms(total) = 0.79050E-01 rms(broyden)= 0.79048E-01
rms(prec ) = 0.97134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
2.5162 2.5162 1.7623 1.7623 1.0746 1.1195 1.1195 0.7550 0.7550 0.5635
0.5635 0.7575 0.3631 0.6193 0.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6818.37850095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49401786
PAW double counting = 7251.46632926 -7249.82862981
entropy T*S EENTRO = 0.01124926
eigenvalues EBANDS = -1018.77545338
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06112395 eV
energy without entropy = -184.07237320 energy(sigma->0) = -184.06487370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.4412115E-03 (-0.5779326E-03)
number of electron 86.0000066 magnetization -2.1131549
augmentation part 4.1469788 magnetization -0.4364040
Broyden mixing:
rms(total) = 0.52033E-01 rms(broyden)= 0.51897E-01
rms(prec ) = 0.64766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1369
2.5182 2.5182 1.9587 1.9587 1.2439 1.1633 1.1633 0.5679 0.5679 0.7810
0.7810 0.7607 0.3631 0.6226 0.6106 0.6106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.03992026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49199268
PAW double counting = 7249.13351600 -7247.49501607
entropy T*S EENTRO = 0.01498060
eigenvalues EBANDS = -1018.11609951
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06068273 eV
energy without entropy = -184.07566333 energy(sigma->0) = -184.06567627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.3494511E-02 (-0.8811130E-04)
number of electron 86.0000066 magnetization -2.1081385
augmentation part 4.1465924 magnetization -0.4292706
Broyden mixing:
rms(total) = 0.26268E-01 rms(broyden)= 0.26093E-01
rms(prec ) = 0.33371E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1410
2.6256 2.6256 1.9089 1.9089 1.2952 1.1693 1.1693 0.5708 0.5708 0.8948
0.8948 0.7041 0.7041 0.7739 0.3631 0.6090 0.6090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.03445980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48856736
PAW double counting = 7250.23114892 -7248.59309963
entropy T*S EENTRO = 0.01863964
eigenvalues EBANDS = -1018.12483755
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06417725 eV
energy without entropy = -184.08281688 energy(sigma->0) = -184.07039046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.2336309E-02 (-0.2040594E-04)
number of electron 86.0000066 magnetization -2.1175739
augmentation part 4.1466557 magnetization -0.4417671
Broyden mixing:
rms(total) = 0.26557E-01 rms(broyden)= 0.26537E-01
rms(prec ) = 0.33789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.7217 2.7217 1.0974 1.0974 1.5847 1.5847 1.1791 1.1791 0.5701 0.5701
0.8005 0.8005 0.3631 0.7611 0.7611 0.8085 0.6220 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.02582669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48744083
PAW double counting = 7250.52136585 -7248.88382170
entropy T*S EENTRO = 0.01834676
eigenvalues EBANDS = -1018.13388242
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06651356 eV
energy without entropy = -184.08486031 energy(sigma->0) = -184.07262914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.3600029E-02 (-0.1522200E-03)
number of electron 86.0000066 magnetization -2.1119210
augmentation part 4.1463994 magnetization -0.4309611
Broyden mixing:
rms(total) = 0.17991E-01 rms(broyden)= 0.17855E-01
rms(prec ) = 0.22657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
3.0861 2.5826 1.5306 1.5306 1.2909 1.2909 1.2025 1.2025 1.0197 1.0197
0.5703 0.5703 0.6873 0.6873 0.3631 0.7736 0.6084 0.6084 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.12707808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49123834
PAW double counting = 7249.61503717 -7247.97746360
entropy T*S EENTRO = 0.02015324
eigenvalues EBANDS = -1018.03466441
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06291353 eV
energy without entropy = -184.08306677 energy(sigma->0) = -184.06963127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) : 0.3471180E-03 (-0.1109685E-03)
number of electron 86.0000066 magnetization -2.1064142
augmentation part 4.1462502 magnetization -0.4282854
Broyden mixing:
rms(total) = 0.22238E-01 rms(broyden)= 0.22147E-01
rms(prec ) = 0.28653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.2787 3.4828 2.5295 1.4051 1.4590 1.4590 1.0697 1.0697 1.1071 1.1071
0.5702 0.5702 0.6734 0.6734 0.7379 0.7379 0.3631 0.7602 0.6109 0.6109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.37414026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49675587
PAW double counting = 7248.79182876 -7247.15465254
entropy T*S EENTRO = 0.01903538
eigenvalues EBANDS = -1017.79125744
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06256641 eV
energy without entropy = -184.08160179 energy(sigma->0) = -184.06891153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.5384043E-03 (-0.2295831E-03)
number of electron 86.0000066 magnetization -2.1054929
augmentation part 4.1456829 magnetization -0.4301450
Broyden mixing:
rms(total) = 0.19720E-01 rms(broyden)= 0.19475E-01
rms(prec ) = 0.25120E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
4.3256 3.5032 2.5387 1.3898 1.5425 1.5425 1.2003 1.2003 0.9674 0.9674
0.5702 0.5702 0.7190 0.7190 0.7872 0.7313 0.7313 0.3631 0.6121 0.5899
0.4947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.46475999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49854485
PAW double counting = 7248.06374523 -7246.42716965
entropy T*S EENTRO = 0.01942331
eigenvalues EBANDS = -1017.70167557
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06202800 eV
energy without entropy = -184.08145131 energy(sigma->0) = -184.06850244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.9430839E-03 (-0.1992564E-04)
number of electron 86.0000066 magnetization -2.1037072
augmentation part 4.1457222 magnetization -0.4289597
Broyden mixing:
rms(total) = 0.19512E-01 rms(broyden)= 0.19473E-01
rms(prec ) = 0.25094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
5.3017 3.7050 2.5150 1.3834 1.6793 1.3390 1.3390 1.2212 0.8201 0.8201
0.5701 0.5701 0.8446 0.8446 0.8437 0.3631 0.6912 0.6912 0.6127 0.6127
0.6463 0.6463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.46961917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49784328
PAW double counting = 7248.08581720 -7246.44911520
entropy T*S EENTRO = 0.01937499
eigenvalues EBANDS = -1017.69713601
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06297109 eV
energy without entropy = -184.08234608 energy(sigma->0) = -184.06942942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.2872019E-03 (-0.1041934E-03)
number of electron 86.0000066 magnetization -2.1074633
augmentation part 4.1458491 magnetization -0.4336121
Broyden mixing:
rms(total) = 0.18753E-01 rms(broyden)= 0.18621E-01
rms(prec ) = 0.24063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
6.4327 3.8283 2.5102 1.3803 1.8631 1.5088 1.5088 0.9518 0.9518 1.0261
1.0261 0.5701 0.5701 0.7767 0.7767 0.6853 0.6853 0.7424 0.7424 0.6073
0.6073 0.3631 0.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.52336996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49835496
PAW double counting = 7248.24520157 -7246.60887186
entropy T*S EENTRO = 0.01946934
eigenvalues EBANDS = -1017.64333176
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06268389 eV
energy without entropy = -184.08215323 energy(sigma->0) = -184.06917367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.4689493E-03 (-0.1267102E-02)
number of electron 86.0000066 magnetization -2.1147305
augmentation part 4.1462579 magnetization -0.4390096
Broyden mixing:
rms(total) = 0.14709E-01 rms(broyden)= 0.12688E-01
rms(prec ) = 0.15816E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3372
7.1421 3.8252 2.5295 1.3794 1.8551 1.5985 1.5985 1.0214 1.0214 1.0268
1.0268 0.5701 0.5701 0.7660 0.7660 0.7468 0.7468 0.6632 0.6632 0.3631
0.6088 0.6088 0.4974 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6819.76663597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49518518
PAW double counting = 7248.98011385 -7247.34506591
entropy T*S EENTRO = 0.02237735
eigenvalues EBANDS = -1017.39805325
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06221494 eV
energy without entropy = -184.08459228 energy(sigma->0) = -184.06967405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) : 0.2692903E-02 (-0.3088450E-02)
number of electron 86.0000065 magnetization -2.1164576
augmentation part 4.1468328 magnetization -0.4404606
Broyden mixing:
rms(total) = 0.19979E-01 rms(broyden)= 0.16238E-01
rms(prec ) = 0.18974E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
3.5534 3.5534 3.9151 2.4451 1.3760 1.9416 1.5243 1.5243 1.0301 1.0301
1.0911 0.5701 0.5701 0.9078 0.9078 0.7934 0.7934 0.6916 0.6916 0.3631
0.7594 0.6196 0.6196 0.5779 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.15418033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49465368
PAW double counting = 7249.72565776 -7248.09175183
entropy T*S EENTRO = 0.02194751
eigenvalues EBANDS = -1017.00571264
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.05952203 eV
energy without entropy = -184.08146955 energy(sigma->0) = -184.06683787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1071906E-01 (-0.3625346E-03)
number of electron 86.0000066 magnetization -2.1241440
augmentation part 4.1468024 magnetization -0.4477222
Broyden mixing:
rms(total) = 0.14313E-01 rms(broyden)= 0.14299E-01
rms(prec ) = 0.17244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3178
4.1274 4.1274 3.9623 2.4459 1.3774 1.5519 1.5519 1.3972 1.3972 1.0816
1.0816 0.5701 0.5701 0.9092 0.9092 0.8942 0.8942 0.7039 0.7039 0.3631
0.7245 0.6473 0.6473 0.6106 0.5061 0.5061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.11737594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48714181
PAW double counting = 7250.10671556 -7248.47248132
entropy T*S EENTRO = 0.02204042
eigenvalues EBANDS = -1017.04614543
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07024109 eV
energy without entropy = -184.09228151 energy(sigma->0) = -184.07758790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.3741000E-02 (-0.2980022E-02)
number of electron 86.0000066 magnetization -2.1249992
augmentation part 4.1463853 magnetization -0.4470375
Broyden mixing:
rms(total) = 0.13193E-01 rms(broyden)= 0.95106E-02
rms(prec ) = 0.11737E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
4.3364 4.3364 3.8116 2.4996 1.3777 1.5940 1.5940 1.3468 1.3468 1.1787
1.1787 1.0446 1.0446 0.5701 0.5701 0.7207 0.7207 0.8119 0.8119 0.3631
0.6201 0.6201 0.6592 0.6173 0.6173 0.5893 0.5893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.02839703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48232856
PAW double counting = 7250.99194761 -7249.35596532
entropy T*S EENTRO = 0.02399886
eigenvalues EBANDS = -1017.13027660
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06650009 eV
energy without entropy = -184.09049895 energy(sigma->0) = -184.07449971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.1428481E-02 (-0.2208380E-02)
number of electron 86.0000066 magnetization -2.1284005
augmentation part 4.1461086 magnetization -0.4526669
Broyden mixing:
rms(total) = 0.14749E-01 rms(broyden)= 0.10990E-01
rms(prec ) = 0.13157E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
4.1517 4.1517 3.9889 2.4818 1.3772 1.6500 1.6500 1.4177 1.4177 1.1082
1.1082 0.7174 1.0678 1.0678 0.5701 0.5701 0.7098 0.7098 0.7858 0.7858
0.3631 0.6947 0.6947 0.6800 0.6196 0.6196 0.5610 0.5610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.17490163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48177489
PAW double counting = 7252.05110292 -7250.41475687
entropy T*S EENTRO = 0.02193446
eigenvalues EBANDS = -1016.98294616
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.06792857 eV
energy without entropy = -184.08986303 energy(sigma->0) = -184.07524006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.2581400E-02 (-0.1682267E-02)
number of electron 86.0000065 magnetization -2.1283398
augmentation part 4.1460825 magnetization -0.4518995
Broyden mixing:
rms(total) = 0.18858E-01 rms(broyden)= 0.16553E-01
rms(prec ) = 0.19311E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
5.8877 4.2465 2.4250 2.4250 2.4359 1.3786 1.7187 1.7187 1.4461 1.4461
1.0908 1.0908 1.1633 1.1633 0.5701 0.5701 0.7114 0.7114 0.8273 0.8273
0.6975 0.6975 0.3631 0.6541 0.6255 0.6255 0.5743 0.5321 0.5321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.22370333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48109079
PAW double counting = 7252.61174563 -7250.97505869
entropy T*S EENTRO = 0.01995294
eigenvalues EBANDS = -1016.93440112
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07050997 eV
energy without entropy = -184.09046291 energy(sigma->0) = -184.07716095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.5390786E-02 (-0.5618423E-04)
number of electron 86.0000065 magnetization -2.1283956
augmentation part 4.1461370 magnetization -0.4521416
Broyden mixing:
rms(total) = 0.16964E-01 rms(broyden)= 0.16827E-01
rms(prec ) = 0.20012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
6.4736 4.2452 2.3114 2.3114 2.4357 1.3785 1.6583 1.6583 1.5019 1.5019
1.0912 1.0912 1.1495 1.1495 0.5701 0.5701 0.7105 0.7105 0.8403 0.8403
0.7128 0.7128 0.3631 0.6344 0.6344 0.6452 0.5809 0.5298 0.5298 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.22573411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47801603
PAW double counting = 7252.63947387 -7251.00280619
entropy T*S EENTRO = 0.01974789
eigenvalues EBANDS = -1016.93446206
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07590076 eV
energy without entropy = -184.09564865 energy(sigma->0) = -184.08248339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.4136949E-03 (-0.4021364E-05)
number of electron 86.0000066 magnetization -2.1332079
augmentation part 4.1461769 magnetization -0.4574808
Broyden mixing:
rms(total) = 0.18879E-01 rms(broyden)= 0.18862E-01
rms(prec ) = 0.23325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
8.4422 4.3130 2.0331 2.0331 1.3782 2.4089 1.5743 1.5743 1.6435 1.6435
1.0991 1.0991 0.5768 1.1496 1.1496 0.5701 0.5701 0.7153 0.7153 0.8125
0.8125 0.7084 0.7084 0.3631 0.6326 0.6326 0.6196 0.5483 0.5483 0.5289
0.3391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.27109645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47879722
PAW double counting = 7252.55439051 -7250.91764852
entropy T*S EENTRO = 0.01904701
eigenvalues EBANDS = -1016.88966805
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07631445 eV
energy without entropy = -184.09536146 energy(sigma->0) = -184.08266346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.3522993E-02 (-0.1498456E-02)
number of electron 86.0000066 magnetization -2.1333407
augmentation part 4.1460991 magnetization -0.4560362
Broyden mixing:
rms(total) = 0.21682E-01 rms(broyden)= 0.20548E-01
rms(prec ) = 0.24239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3665
6.0324 6.0324 4.3786 2.3995 1.3699 1.3505 1.8044 1.8044 1.4642 1.4642
1.0838 1.0838 1.0962 1.0962 0.5882 0.5882 0.5701 0.5701 0.8282 0.8282
0.7403 0.7403 0.6911 0.6911 0.3631 0.7158 0.6100 0.6100 0.5733 0.5733
0.4934 0.4934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.50237208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48211963
PAW double counting = 7252.88036254 -7251.24329614
entropy T*S EENTRO = 0.02203363
eigenvalues EBANDS = -1016.66150285
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07279146 eV
energy without entropy = -184.09482509 energy(sigma->0) = -184.08013600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) :-0.3609856E-02 (-0.5628930E-04)
number of electron 86.0000066 magnetization -2.1341580
augmentation part 4.1460376 magnetization -0.4569082
Broyden mixing:
rms(total) = 0.20801E-01 rms(broyden)= 0.20752E-01
rms(prec ) = 0.24788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
6.1753 6.1753 4.3893 2.3925 1.3746 1.3177 1.8231 1.8231 1.4617 1.4617
1.0809 1.0809 1.0800 1.0800 0.6079 0.6079 0.5701 0.5701 0.8415 0.8415
0.7371 0.7371 0.6912 0.6912 0.3631 0.7163 0.6052 0.6052 0.5869 0.5869
0.4995 0.4995 0.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.49554776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47978981
PAW double counting = 7252.89173043 -7251.25464883
entropy T*S EENTRO = 0.02169161
eigenvalues EBANDS = -1016.66928038
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07640132 eV
energy without entropy = -184.09809292 energy(sigma->0) = -184.08363185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7228405E-04 (-0.5798001E-03)
number of electron 86.0000066 magnetization -2.1341050
augmentation part 4.1459859 magnetization -0.4571257
Broyden mixing:
rms(total) = 0.22486E-01 rms(broyden)= 0.22105E-01
rms(prec ) = 0.27479E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
6.8903 6.8903 4.4394 2.3931 1.3774 1.9117 1.9117 1.1514 1.4365 1.4365
1.0756 1.0756 0.6906 0.6906 1.0590 1.0590 0.5701 0.5701 0.1904 0.8321
0.8321 0.7102 0.7102 0.7073 0.7073 0.7205 0.3631 0.6084 0.6084 0.5480
0.5480 0.5687 0.4231 0.4231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.50097083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48185231
PAW double counting = 7252.70597457 -7251.06918286
entropy T*S EENTRO = 0.02009087
eigenvalues EBANDS = -1016.66410148
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07647360 eV
energy without entropy = -184.09656448 energy(sigma->0) = -184.08317056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.6114714E-03 (-0.2987009E-04)
number of electron 86.0000066 magnetization -2.1358007
augmentation part 4.1459918 magnetization -0.4587377
Broyden mixing:
rms(total) = 0.22117E-01 rms(broyden)= 0.22116E-01
rms(prec ) = 0.27360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
6.6528 6.6528 4.4643 2.3925 1.3778 1.8637 1.8637 1.4436 1.4436 0.9525
1.0768 1.0768 0.7778 0.7778 1.0757 1.0757 0.2838 0.5701 0.5701 0.8403
0.8403 0.7442 0.7442 0.6994 0.6994 0.6991 0.3631 0.6030 0.6030 0.5795
0.5795 0.5278 0.4975 0.4471 0.4471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.49645100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48098600
PAW double counting = 7252.77343307 -7251.13661083
entropy T*S EENTRO = 0.02026976
eigenvalues EBANDS = -1016.66857590
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07708507 eV
energy without entropy = -184.09735483 energy(sigma->0) = -184.08384166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.1259963E-03 (-0.2409301E-04)
number of electron 86.0000066 magnetization -2.1269640
augmentation part 4.1460433 magnetization -0.4492083
Broyden mixing:
rms(total) = 0.20273E-01 rms(broyden)= 0.20249E-01
rms(prec ) = 0.25446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2873
6.6380 6.6380 4.4648 2.3929 1.3777 1.8637 1.8637 0.9869 1.4452 1.4452
1.0768 1.0768 0.7695 0.7695 1.0756 1.0756 0.2703 0.5701 0.5701 0.8393
0.8393 0.7455 0.7455 0.6995 0.6995 0.0521 0.6995 0.3631 0.6033 0.6033
0.5784 0.5784 0.5300 0.4978 0.4482 0.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3644.19435793
-Hartree energ DENC = -6820.43460811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47973240
PAW double counting = 7253.13161126 -7251.49469465
entropy T*S EENTRO = 0.01994207
eigenvalues EBANDS = -1016.72905786
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.07721107 eV
energy without entropy = -184.09715314 energy(sigma->0) = -184.08385842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------