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 22:12:13
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 0.559 0.558 0.478- 4 1.63 2 1.63 3 1.64 5 1.65
2 0.601 0.611 0.360- 7 1.44 1 1.63
3 0.627 0.612 0.584- 9 1.44 1 1.64
4 0.582 0.424 0.479- 11 1.44 1 1.63
5 0.424 0.583 0.488- 13 1.41 1 1.65
6 0.378 0.651 0.848-
7 0.551 0.698 0.294- 16 1.10 15 1.10 2 1.44 8 1.52
8 0.640 0.773 0.245- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.624 0.728 0.611- 20 1.10 21 1.11 3 1.44 10 1.52
10 0.637 0.744 0.736- 24 1.10 22 1.10 23 1.10 9 1.52
11 0.681 0.367 0.444- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.771 0.367 0.532- 27 1.10 29 1.10 28 1.10 11 1.52
13 0.358 0.557 0.582- 30 1.10 34 1.15 5 1.41 14 1.60
14 0.287 0.663 0.622- 33 1.02 32 1.11 31 1.12 13 1.60
15 0.502 0.658 0.227- 7 1.10
16 0.491 0.746 0.345- 7 1.10
17 0.601 0.838 0.193- 8 1.10
18 0.698 0.725 0.193- 8 1.10
19 0.688 0.814 0.312- 8 1.10
20 0.692 0.771 0.566- 9 1.10
21 0.544 0.765 0.583- 9 1.11
22 0.639 0.833 0.756- 10 1.10
23 0.716 0.706 0.764- 10 1.10
24 0.568 0.705 0.781- 10 1.10
25 0.655 0.281 0.424- 11 1.10
26 0.712 0.405 0.365- 11 1.11
27 0.844 0.319 0.502- 12 1.10
28 0.741 0.328 0.609- 12 1.10
29 0.798 0.452 0.551- 12 1.10
30 0.408 0.525 0.653- 13 1.10
31 0.228 0.626 0.684- 14 1.12
32 0.237 0.684 0.547- 14 1.11
33 0.325 0.733 0.652- 14 1.02
34 0.301 0.485 0.557- 13 1.15
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)
0.559230930 0.558174390 0.477641370
0.601102590 0.611476930 0.359615540
0.627296240 0.611587580 0.583678600
0.581678550 0.424139520 0.479050870
0.424135710 0.582869790 0.488483220
0.378369390 0.651355170 0.847632460
0.550517690 0.697624440 0.293888980
0.639768040 0.772584930 0.245235540
0.624273820 0.728249960 0.610954530
0.637371130 0.744066240 0.735545780
0.680598590 0.366908730 0.443575940
0.771292540 0.366883050 0.531774140
0.358043010 0.557142130 0.582428560
0.287248350 0.663070740 0.621887040
0.502176010 0.657534150 0.226607980
0.491219600 0.745728800 0.345125920
0.601279110 0.837710630 0.193238310
0.697794620 0.724659450 0.192966210
0.687962820 0.813509970 0.311721230
0.691784590 0.771292760 0.565773590
0.543993710 0.765425730 0.583144640
0.639115420 0.833263700 0.755714090
0.716202400 0.706037850 0.763963070
0.568335560 0.704671850 0.780595250
0.654774310 0.280823570 0.424436120
0.711595390 0.404563450 0.365378230
0.843668620 0.319139530 0.502280130
0.740788580 0.328390850 0.609412900
0.798330350 0.452339990 0.551093100
0.407739110 0.524842900 0.652667750
0.227969600 0.626281800 0.683779420
0.237022430 0.684277500 0.546852500
0.325441070 0.732981740 0.651755860
0.300843890 0.484969110 0.556864060
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)
0.55923093 0.55817439 0.47764137
0.60110259 0.61147693 0.35961554
0.62729624 0.61158758 0.58367860
0.58167855 0.42413952 0.47905087
0.42413571 0.58286979 0.48848322
0.37836939 0.65135517 0.84763246
0.55051769 0.69762444 0.29388898
0.63976804 0.77258493 0.24523554
0.62427382 0.72824996 0.61095453
0.63737113 0.74406624 0.73554578
0.68059859 0.36690873 0.44357594
0.77129254 0.36688305 0.53177414
0.35804301 0.55714213 0.58242856
0.28724835 0.66307074 0.62188704
0.50217601 0.65753415 0.22660798
0.49121960 0.74572880 0.34512592
0.60127911 0.83771063 0.19323831
0.69779462 0.72465945 0.19296621
0.68796282 0.81350997 0.31172123
0.69178459 0.77129276 0.56577359
0.54399371 0.76542573 0.58314464
0.63911542 0.83326370 0.75571409
0.71620240 0.70603785 0.76396307
0.56833556 0.70467185 0.78059525
0.65477431 0.28082357 0.42443612
0.71159539 0.40456345 0.36537823
0.84366862 0.31913953 0.50228013
0.74078858 0.32839085 0.60941290
0.79833035 0.45233999 0.55109310
0.40773911 0.52484290 0.65266775
0.22796960 0.62628180 0.68377942
0.23702243 0.68427750 0.54685250
0.32544107 0.73298174 0.65175586
0.30084389 0.48496911 0.55686406
position of ions in cartesian coordinates (Angst):
6.71077116 6.69809268 5.73169644
7.21323108 7.33772316 4.31538648
7.52755488 7.33905096 7.00414320
6.98014260 5.08967424 5.74861044
5.08962852 6.99443748 5.86179864
4.54043268 7.81626204 10.17158952
6.60621228 8.37149328 3.52666776
7.67721648 9.27101916 2.94282648
7.49128584 8.73899952 7.33145436
7.64845356 8.92879488 8.82654936
8.16718308 4.40290476 5.32291128
9.25551048 4.40259660 6.38128968
4.29651612 6.68570556 6.98914272
3.44698020 7.95684888 7.46264448
6.02611212 7.89040980 2.71929576
5.89463520 8.94874560 4.14151104
7.21534932 10.05252756 2.31885972
8.37353544 8.69591340 2.31559452
8.25555384 9.76211964 3.74065476
8.30141508 9.25551312 6.78928308
6.52792452 9.18510876 6.99773568
7.66938504 9.99916440 9.06856908
8.59442880 8.47245420 9.16755684
6.82002672 8.45606220 9.36714300
7.85729172 3.36988284 5.09323344
8.53914468 4.85476140 4.38453876
10.12402344 3.82967436 6.02736156
8.88946296 3.94069020 7.31295480
9.57996420 5.42807988 6.61311720
4.89286932 6.29811480 7.83201300
2.73563520 7.51538160 8.20535304
2.84426916 8.21133000 6.56223000
3.90529284 8.79578088 7.82107032
3.61012668 5.81962932 6.68236872
--------------------------------------------------------------------------------------------------------
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 1337
Maximum index for augmentation-charges 1342 (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) : 0.6216076E+03 (-0.2515353E+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 = 3680.22011390
-Hartree energ DENC = -6497.35336526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25386498
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00010195
eigenvalues EBANDS = -553.14353845
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.60763046 eV
energy without entropy = 621.60752850 energy(sigma->0) = 621.60759647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) :-0.6425021E+03 (-0.6113593E+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 = 3680.22011390
-Hartree energ DENC = -6497.35336526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25386498
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = 0.00075208
eigenvalues EBANDS = -1195.64629278
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.89447375 eV
energy without entropy = -20.89522582 energy(sigma->0) = -20.89472444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.1736864E+03 (-0.1728033E+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 = 3680.22011390
-Hartree energ DENC = -6497.35336526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25386498
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.05130735
eigenvalues EBANDS = -1369.28060963
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.58085002 eV
energy without entropy = -194.52954267 energy(sigma->0) = -194.56374757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2727
total energy-change (2. order) :-0.8321818E+01 (-0.8285398E+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 = 3680.22011390
-Hartree energ DENC = -6497.35336526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25386498
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07214729
eigenvalues EBANDS = -1377.58158766
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.90266799 eV
energy without entropy = -202.83052070 energy(sigma->0) = -202.87861889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2853
total energy-change (2. order) :-0.1495563E+00 (-0.1493701E+00)
number of electron 86.0000037 magnetization -1.5914778
augmentation part 4.7383876 magnetization -0.0173737
Broyden mixing:
rms(total) = 0.25551E+01 rms(broyden)= 0.25527E+01
rms(prec ) = 0.31023E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6497.35336526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.25386498
PAW double counting = 2731.49734365 -2727.62239620
entropy T*S EENTRO = -0.07206443
eigenvalues EBANDS = -1377.73122680
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.05222426 eV
energy without entropy = -202.98015984 energy(sigma->0) = -203.02820279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2565
total energy-change (2. order) : 0.1645638E+02 (-0.3738568E+01)
number of electron 86.0000021 magnetization -1.7750510
augmentation part 4.2386006 magnetization -0.2247435
Broyden mixing:
rms(total) = 0.13150E+01 rms(broyden)= 0.13131E+01
rms(prec ) = 0.15097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1279
1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6665.75858844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.52471712
PAW double counting = 4247.30684333 -4245.27013668
entropy T*S EENTRO = -0.02816971
eigenvalues EBANDS = -1201.34613199
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.59584657 eV
energy without entropy = -186.56767686 energy(sigma->0) = -186.58645666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) : 0.2038933E+01 (-0.7662577E+00)
number of electron 86.0000018 magnetization -1.9028507
augmentation part 4.1521540 magnetization -0.3292279
Broyden mixing:
rms(total) = 0.67901E+00 rms(broyden)= 0.67740E+00
rms(prec ) = 0.77192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
0.9936 1.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6750.42186406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.25520483
PAW double counting = 5890.64942444 -5889.04061591
entropy T*S EENTRO = 0.01959148
eigenvalues EBANDS = -1118.99427367
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.55691310 eV
energy without entropy = -184.57650458 energy(sigma->0) = -184.56344359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) : 0.4435248E+00 (-0.1146399E+00)
number of electron 86.0000019 magnetization -1.9681405
augmentation part 4.1729381 magnetization -0.3872645
Broyden mixing:
rms(total) = 0.24454E+00 rms(broyden)= 0.24436E+00
rms(prec ) = 0.30064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
2.0816 1.1509 0.8318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6791.47159411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.45256633
PAW double counting = 6901.24350598 -6899.57327150
entropy T*S EENTRO = 0.03182144
eigenvalues EBANDS = -1079.77203625
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.11338833 eV
energy without entropy = -184.14520977 energy(sigma->0) = -184.12399547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.9586232E-01 (-0.2250362E-01)
number of electron 86.0000018 magnetization -2.0033385
augmentation part 4.1542459 magnetization -0.3907886
Broyden mixing:
rms(total) = 0.97727E-01 rms(broyden)= 0.97609E-01
rms(prec ) = 0.15130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.2715 1.1365 1.1365 0.7134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6815.72198381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.69665153
PAW double counting = 7272.06982750 -7270.51018266
entropy T*S EENTRO = 0.04953716
eigenvalues EBANDS = -1056.57699553
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01752601 eV
energy without entropy = -184.06706317 energy(sigma->0) = -184.03403840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.2524168E-01 (-0.1493821E-01)
number of electron 86.0000028 magnetization -1.9901934
augmentation part 4.1513848 magnetization -0.6720716
Broyden mixing:
rms(total) = 0.42715E+00 rms(broyden)= 0.42522E+00
rms(prec ) = 0.52573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0715
2.2112 1.3673 0.9486 0.7320 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6825.78545578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03467135
PAW double counting = 7310.16895730 -7308.56032583
entropy T*S EENTRO = -0.03250484
eigenvalues EBANDS = -1046.84372968
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.04276769 eV
energy without entropy = -184.01026285 energy(sigma->0) = -184.03193274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) : 0.5208786E-01 (-0.3415052E-02)
number of electron 86.0000025 magnetization -1.9971190
augmentation part 4.1480257 magnetization -0.5192586
Broyden mixing:
rms(total) = 0.20859E+00 rms(broyden)= 0.20847E+00
rms(prec ) = 0.25903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9470
2.2170 1.3729 0.9370 0.7162 0.2195 0.2195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6825.35477863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.99464142
PAW double counting = 7296.04950197 -7294.44180671
entropy T*S EENTRO = 0.00302497
eigenvalues EBANDS = -1047.21688264
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99067983 eV
energy without entropy = -183.99370480 energy(sigma->0) = -183.99168816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.9306119E-02 (-0.2216726E-02)
number of electron 86.0000025 magnetization -2.0105609
augmentation part 4.1522826 magnetization -0.5306796
Broyden mixing:
rms(total) = 0.20747E+00 rms(broyden)= 0.20742E+00
rms(prec ) = 0.26301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
2.1788 1.4463 0.6609 0.6609 0.9179 0.6969 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6827.88677656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.03559714
PAW double counting = 7293.79893369 -7292.18743481
entropy T*S EENTRO = -0.00942896
eigenvalues EBANDS = -1044.72649626
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99998595 eV
energy without entropy = -183.99055699 energy(sigma->0) = -183.99684297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.6906703E-02 (-0.6832685E-02)
number of electron 86.0000021 magnetization -2.0204777
augmentation part 4.1484596 magnetization -0.3910338
Broyden mixing:
rms(total) = 0.79714E-01 rms(broyden)= 0.77033E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
2.1427 1.5065 0.7185 0.7185 0.9117 0.7832 0.4935 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6832.07637242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.09951992
PAW double counting = 7282.36685881 -7280.75153604
entropy T*S EENTRO = 0.02905206
eigenvalues EBANDS = -1040.63622137
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99307925 eV
energy without entropy = -184.02213131 energy(sigma->0) = -184.00276327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.1981387E-01 (-0.1865401E-02)
number of electron 86.0000021 magnetization -2.0198060
augmentation part 4.1486455 magnetization -0.3763558
Broyden mixing:
rms(total) = 0.95400E-01 rms(broyden)= 0.95023E-01
rms(prec ) = 0.11982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9597
2.1391 0.8390 1.5687 0.7516 0.7516 0.9098 0.9098 0.5884 0.1795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6834.63340183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12613499
PAW double counting = 7273.91906987 -7272.29737667
entropy T*S EENTRO = 0.03886346
eigenvalues EBANDS = -1038.14180272
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.01289312 eV
energy without entropy = -184.05175657 energy(sigma->0) = -184.02584760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.5924474E-02 (-0.1984321E-03)
number of electron 86.0000020 magnetization -2.0134656
augmentation part 4.1486331 magnetization -0.3664898
Broyden mixing:
rms(total) = 0.99488E-01 rms(broyden)= 0.99450E-01
rms(prec ) = 0.12582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1056
2.3009 2.1414 1.6738 0.7604 0.7604 0.9517 0.9517 0.6682 0.6682 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6834.16610408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.12269264
PAW double counting = 7275.29381753 -7273.67231818
entropy T*S EENTRO = 0.04002777
eigenvalues EBANDS = -1038.60070411
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.00696864 eV
energy without entropy = -184.04699641 energy(sigma->0) = -184.02031123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) : 0.5103541E-02 (-0.3052725E-02)
number of electron 86.0000019 magnetization -1.9950662
augmentation part 4.1501638 magnetization -0.3492612
Broyden mixing:
rms(total) = 0.11808E+00 rms(broyden)= 0.11762E+00
rms(prec ) = 0.14914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
3.3354 2.0801 1.7980 0.8026 0.8026 0.9151 0.9151 0.8185 0.8185 0.6491
0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6833.67271864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.13268875
PAW double counting = 7282.93260065 -7281.30881569
entropy T*S EENTRO = 0.04376536
eigenvalues EBANDS = -1039.10500532
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.00186510 eV
energy without entropy = -184.04563046 energy(sigma->0) = -184.01645356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.6582372E-02 (-0.5477628E-02)
number of electron 86.0000018 magnetization -1.9785639
augmentation part 4.1496113 magnetization -0.3463776
Broyden mixing:
rms(total) = 0.10686E+00 rms(broyden)= 0.10603E+00
rms(prec ) = 0.13743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
3.9729 2.0078 2.0078 0.8271 0.8271 0.9418 0.9418 0.9759 0.7955 0.7955
0.6052 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6834.75716683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.17553915
PAW double counting = 7282.71626510 -7281.09291065
entropy T*S EENTRO = 0.04072839
eigenvalues EBANDS = -1038.05335770
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99528273 eV
energy without entropy = -184.03601112 energy(sigma->0) = -184.00885886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) : 0.2433859E-02 (-0.8206674E-02)
number of electron 86.0000018 magnetization -1.9842966
augmentation part 4.1480036 magnetization -0.3548420
Broyden mixing:
rms(total) = 0.93525E-01 rms(broyden)= 0.92241E-01
rms(prec ) = 0.12284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
4.2267 2.0043 2.0043 1.0998 1.0998 0.8180 0.8180 0.9546 0.8299 0.8299
0.6364 0.6364 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6837.94688700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.22923220
PAW double counting = 7268.04117314 -7266.41492444
entropy T*S EENTRO = 0.04119169
eigenvalues EBANDS = -1034.91825426
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99284887 eV
energy without entropy = -184.03404056 energy(sigma->0) = -184.00657943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.6894171E-02 (-0.1900775E-02)
number of electron 86.0000017 magnetization -2.0028752
augmentation part 4.1471891 magnetization -0.3722091
Broyden mixing:
rms(total) = 0.88985E-01 rms(broyden)= 0.88588E-01
rms(prec ) = 0.11971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
4.4342 1.9989 1.9989 1.3893 1.3893 0.8107 0.8107 0.9658 0.9658 0.9014
0.7235 0.7235 0.6118 0.1794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6840.62806766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.25475085
PAW double counting = 7259.09974690 -7257.46889847
entropy T*S EENTRO = 0.04929866
eigenvalues EBANDS = -1032.28219312
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99974304 eV
energy without entropy = -184.04904170 energy(sigma->0) = -184.01617593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.5368913E-02 (-0.3515939E-02)
number of electron 86.0000019 magnetization -2.0310892
augmentation part 4.1467503 magnetization -0.4154225
Broyden mixing:
rms(total) = 0.49464E-01 rms(broyden)= 0.48232E-01
rms(prec ) = 0.63938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
4.6187 2.0168 2.0168 1.6519 1.6519 0.8091 0.8091 1.0232 0.9306 0.9306
0.1794 0.7136 0.7136 0.6015 0.5265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6846.33484021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.33581365
PAW double counting = 7249.65468661 -7248.01689116
entropy T*S EENTRO = 0.04271075
eigenvalues EBANDS = -1026.65147357
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99437413 eV
energy without entropy = -184.03708488 energy(sigma->0) = -184.00861105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.5183378E-02 (-0.3179659E-02)
number of electron 86.0000021 magnetization -2.0377353
augmentation part 4.1462587 magnetization -0.4493881
Broyden mixing:
rms(total) = 0.11302E+00 rms(broyden)= 0.11185E+00
rms(prec ) = 0.13094E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
4.2507 2.0662 2.0662 1.5865 1.5865 0.9455 0.8065 0.8065 1.0399 0.9065
0.9065 0.1794 0.8803 0.6404 0.6404 0.6173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6850.72155699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.40730375
PAW double counting = 7246.57100735 -7244.92955652
entropy T*S EENTRO = 0.01660303
eigenvalues EBANDS = -1022.31897792
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99955751 eV
energy without entropy = -184.01616054 energy(sigma->0) = -184.00509185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.1523304E-01 (-0.2173093E-02)
number of electron 86.0000020 magnetization -2.0507084
augmentation part 4.1447807 magnetization -0.4126073
Broyden mixing:
rms(total) = 0.52197E-01 rms(broyden)= 0.51087E-01
rms(prec ) = 0.57452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1984
4.5108 2.0172 2.0172 1.6963 1.6963 0.8080 0.8080 1.1270 0.9165 0.9165
0.7761 0.6481 0.6481 0.6181 0.1794 0.4945 0.4945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6851.13051397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42517169
PAW double counting = 7248.29765073 -7246.65771475
entropy T*S EENTRO = 0.03201868
eigenvalues EBANDS = -1021.92655663
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.98432447 eV
energy without entropy = -184.01634315 energy(sigma->0) = -183.99499736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2123725E-02 (-0.3252655E-02)
number of electron 86.0000020 magnetization -2.0500447
augmentation part 4.1451910 magnetization -0.4042110
Broyden mixing:
rms(total) = 0.62169E-01 rms(broyden)= 0.61585E-01
rms(prec ) = 0.67165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
3.8681 2.2502 1.9557 1.9557 1.9603 1.9603 0.8179 0.8179 0.1794 0.8687
0.8687 0.6704 0.6704 0.9172 0.7535 0.7535 0.6202 0.6202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6852.32053878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.43890124
PAW double counting = 7247.24443960 -7245.60637644
entropy T*S EENTRO = 0.03372928
eigenvalues EBANDS = -1020.75222289
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.98644820 eV
energy without entropy = -184.02017747 energy(sigma->0) = -183.99769129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.9519313E-02 (-0.6093878E-03)
number of electron 86.0000020 magnetization -2.0657263
augmentation part 4.1452910 magnetization -0.4196323
Broyden mixing:
rms(total) = 0.60771E-01 rms(broyden)= 0.60750E-01
rms(prec ) = 0.66143E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1959
4.1190 2.0150 2.0150 1.8053 1.8053 1.2121 1.2121 0.8103 0.8103 0.8812
0.8812 0.8919 0.8919 0.1794 0.6428 0.6428 0.6682 0.6192 0.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6852.34390896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.43143607
PAW double counting = 7247.59383609 -7245.95516775
entropy T*S EENTRO = 0.03329164
eigenvalues EBANDS = -1020.73107439
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99596751 eV
energy without entropy = -184.02925915 energy(sigma->0) = -184.00706472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1484394E-02 (-0.1872563E-02)
number of electron 86.0000019 magnetization -2.1281344
augmentation part 4.1461791 magnetization -0.4729919
Broyden mixing:
rms(total) = 0.54826E-01 rms(broyden)= 0.54559E-01
rms(prec ) = 0.59664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
4.0855 4.0855 2.7087 2.7087 1.9745 1.8178 1.1240 1.1240 0.7992 0.7992
0.1794 0.8964 0.8964 0.9412 0.9412 0.6417 0.6417 0.6508 0.5917 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6852.67461146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.42842422
PAW double counting = 7251.09916972 -7249.45863837
entropy T*S EENTRO = 0.03005261
eigenvalues EBANDS = -1020.39746840
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99745190 eV
energy without entropy = -184.02750451 energy(sigma->0) = -184.00746944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.4099399E-01 (-0.5237242E-01)
number of electron 86.0000020 magnetization -2.1448202
augmentation part 4.1461887 magnetization -0.4842356
Broyden mixing:
rms(total) = 0.73783E-01 rms(broyden)= 0.67245E-01
rms(prec ) = 0.78305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5304
4.7933 4.7933 3.3170 3.3170 2.0127 2.0127 1.1742 1.1742 0.7998 0.7998
1.1477 1.0281 0.8467 0.8467 0.1794 0.9019 0.6277 0.6277 0.6262 0.5941
0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6854.13925685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45362559
PAW double counting = 7249.61484142 -7247.97171193
entropy T*S EENTRO = 0.01473617
eigenvalues EBANDS = -1018.90431210
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.95645791 eV
energy without entropy = -183.97119408 energy(sigma->0) = -183.96136997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.4657191E-02 (-0.3766136E-01)
number of electron 86.0000020 magnetization -2.1589415
augmentation part 4.1440918 magnetization -0.5305384
Broyden mixing:
rms(total) = 0.14047E+00 rms(broyden)= 0.13682E+00
rms(prec ) = 0.15469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
4.7491 4.7491 3.4054 3.4054 1.9734 1.9734 1.1800 1.1800 0.8000 0.8000
1.1048 1.1048 0.8429 0.8429 0.8733 0.1794 0.6301 0.6301 0.6270 0.6050
0.5105 0.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6854.81265621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48981523
PAW double counting = 7245.31893475 -7243.67645141
entropy T*S EENTRO = 0.03606448
eigenvalues EBANDS = -1018.29244173
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.96111510 eV
energy without entropy = -183.99717957 energy(sigma->0) = -183.97313659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) :-0.3102744E-01 (-0.3062835E-02)
number of electron 86.0000020 magnetization -2.1629023
augmentation part 4.1458064 magnetization -0.5210516
Broyden mixing:
rms(total) = 0.92535E-01 rms(broyden)= 0.92461E-01
rms(prec ) = 0.97907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4414
4.6880 4.6880 3.2608 3.2608 2.0489 2.0489 1.2412 1.2412 0.8005 0.8005
1.1807 1.0536 1.0536 0.8481 0.8481 0.1794 0.6112 0.6112 0.6305 0.6305
0.5875 0.4681 0.3718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6855.19606596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45344237
PAW double counting = 7245.16738489 -7243.52284579
entropy T*S EENTRO = 0.02411343
eigenvalues EBANDS = -1017.89379126
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99214254 eV
energy without entropy = -184.01625596 energy(sigma->0) = -184.00018034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.3724934E-02 (-0.3134829E-03)
number of electron 86.0000020 magnetization -2.1649142
augmentation part 4.1452409 magnetization -0.5172579
Broyden mixing:
rms(total) = 0.91147E-01 rms(broyden)= 0.91116E-01
rms(prec ) = 0.96059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
4.6038 4.6038 3.1637 3.1637 2.1267 2.1267 1.2726 1.2726 1.2613 0.5166
0.8008 0.8008 1.0158 1.0158 0.8328 0.8328 0.1794 0.6144 0.6144 0.6249
0.6249 0.5075 0.5075 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6855.33695552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45662829
PAW double counting = 7244.07565425 -7242.43161663
entropy T*S EENTRO = 0.02497170
eigenvalues EBANDS = -1017.76016935
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99586747 eV
energy without entropy = -184.02083917 energy(sigma->0) = -184.00419137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) :-0.3155681E-03 (-0.1179025E-03)
number of electron 86.0000020 magnetization -2.1645821
augmentation part 4.1451892 magnetization -0.5148038
Broyden mixing:
rms(total) = 0.88249E-01 rms(broyden)= 0.88241E-01
rms(prec ) = 0.92711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
4.5192 4.5192 2.8941 2.8941 2.2940 2.2940 1.2915 1.2915 0.6184 1.2066
0.8015 0.8015 1.0323 1.0323 0.7291 0.7291 0.8099 0.8099 0.1794 0.6132
0.6132 0.6335 0.5965 0.5965 0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6855.32898079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45665093
PAW double counting = 7244.58386975 -7242.93944716
entropy T*S EENTRO = 0.02490689
eigenvalues EBANDS = -1017.76880245
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99618304 eV
energy without entropy = -184.02108993 energy(sigma->0) = -184.00448533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) : 0.4126864E-02 (-0.4049316E-02)
number of electron 86.0000019 magnetization -2.1675305
augmentation part 4.1456748 magnetization -0.5062115
Broyden mixing:
rms(total) = 0.72040E-01 rms(broyden)= 0.71477E-01
rms(prec ) = 0.74713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
4.4069 4.4069 2.6618 2.6618 2.1405 2.1405 1.5757 1.5757 0.6833 1.1994
1.1994 0.8011 0.8011 1.1451 1.0248 1.0248 0.9450 0.9450 0.1794 0.6689
0.6689 0.6710 0.6106 0.5790 0.5790 0.4787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6855.45155449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.45418740
PAW double counting = 7245.00145521 -7243.35641720
entropy T*S EENTRO = 0.02528202
eigenvalues EBANDS = -1017.64062890
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.99205617 eV
energy without entropy = -184.01733820 energy(sigma->0) = -184.00048351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.1507221E-01 (-0.1326707E-01)
number of electron 86.0000018 magnetization -2.1920693
augmentation part 4.1451068 magnetization -0.5277938
Broyden mixing:
rms(total) = 0.10000E+00 rms(broyden)= 0.97969E-01
rms(prec ) = 0.10822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3868
4.3133 4.3133 3.2163 3.2163 1.8023 1.8023 2.0432 2.0432 0.7017 1.2942
1.2942 0.8011 0.8011 1.1524 0.9146 0.9146 0.9488 0.9488 0.1794 0.6699
0.6699 0.6669 0.5968 0.5968 0.6044 0.4966 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6855.88782594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.47328593
PAW double counting = 7247.29264330 -7245.64659998
entropy T*S EENTRO = 0.03681727
eigenvalues EBANDS = -1017.22092434
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97698396 eV
energy without entropy = -184.01380124 energy(sigma->0) = -183.98925639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2412
total energy-change (2. order) : 0.9296016E-02 (-0.1308424E-01)
number of electron 86.0000017 magnetization -2.2066308
augmentation part 4.1448305 magnetization -0.5417623
Broyden mixing:
rms(total) = 0.12826E+00 rms(broyden)= 0.12691E+00
rms(prec ) = 0.13975E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
4.3411 4.3411 2.9436 2.9436 1.7773 1.7773 2.0098 2.0098 0.6858 1.3009
1.3009 0.8012 0.8012 0.9274 0.9274 1.0477 1.0184 1.0184 0.1794 0.6760
0.6760 0.6751 0.5917 0.5917 0.6031 0.5230 0.4668 0.3435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.42445983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49492587
PAW double counting = 7247.63610882 -7245.99056494
entropy T*S EENTRO = 0.03953873
eigenvalues EBANDS = -1016.69885639
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.96768795 eV
energy without entropy = -184.00722667 energy(sigma->0) = -183.98086752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) :-0.7819753E-02 (-0.7748169E-03)
number of electron 86.0000017 magnetization -2.2128152
augmentation part 4.1446581 magnetization -0.5496464
Broyden mixing:
rms(total) = 0.13863E+00 rms(broyden)= 0.13849E+00
rms(prec ) = 0.15089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
4.3412 4.3412 2.9550 2.9550 1.7697 1.7697 2.0106 2.0106 1.2989 1.2989
0.6894 0.8012 0.8012 0.9291 0.9291 1.0564 1.0149 1.0149 0.1794 0.6771
0.6771 0.6759 0.5914 0.5914 0.6030 0.5274 0.4684 0.1705 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.57054073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49273835
PAW double counting = 7247.73129091 -7246.08647208
entropy T*S EENTRO = 0.03794833
eigenvalues EBANDS = -1016.55609227
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97550770 eV
energy without entropy = -184.01345603 energy(sigma->0) = -183.98815714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.1823503E-02 (-0.4493816E-03)
number of electron 86.0000017 magnetization -2.2270490
augmentation part 4.1447135 magnetization -0.5637490
Broyden mixing:
rms(total) = 0.13604E+00 rms(broyden)= 0.13603E+00
rms(prec ) = 0.14685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
4.3157 4.3157 3.0232 3.0232 1.6861 1.6861 1.9438 1.9438 0.7127 0.8862
0.8862 1.3032 1.3032 0.8012 0.8012 1.0845 1.0845 0.9483 0.9483 0.9739
0.1794 0.6600 0.6600 0.6748 0.6022 0.5819 0.5819 0.4819 0.5298 0.5298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.57881423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48863533
PAW double counting = 7247.77234800 -7246.12749650
entropy T*S EENTRO = 0.03544866
eigenvalues EBANDS = -1016.54307225
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97733120 eV
energy without entropy = -184.01277986 energy(sigma->0) = -183.98914742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2250
total energy-change (2. order) : 0.7858877E-02 (-0.3291365E-03)
number of electron 86.0000017 magnetization -2.2185915
augmentation part 4.1451022 magnetization -0.5563212
Broyden mixing:
rms(total) = 0.13898E+00 rms(broyden)= 0.13896E+00
rms(prec ) = 0.14780E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
4.3882 4.3882 3.2680 3.2680 1.7920 1.8908 1.8908 2.0296 2.0296 0.7213
1.2885 1.2885 1.2147 0.8011 0.8011 0.7922 0.7922 0.9176 0.9176 0.9584
0.9584 0.1794 0.6648 0.6648 0.6730 0.5968 0.5968 0.6115 0.5961 0.5961
0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.57298901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49124614
PAW double counting = 7247.88273668 -7246.23805296
entropy T*S EENTRO = 0.03153838
eigenvalues EBANDS = -1016.53957134
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.96947233 eV
energy without entropy = -184.00101070 energy(sigma->0) = -183.97998512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) :-0.6080287E-02 (-0.6663811E-04)
number of electron 86.0000017 magnetization -2.2169456
augmentation part 4.1448061 magnetization -0.5527921
Broyden mixing:
rms(total) = 0.13497E+00 rms(broyden)= 0.13497E+00
rms(prec ) = 0.14442E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3803
4.5320 4.5320 2.2971 3.3065 3.3065 1.9945 1.9945 2.0306 2.0306 0.7203
1.3090 1.3090 0.9406 0.9406 0.8014 0.8014 1.1575 0.9574 0.9574 0.9740
0.9740 0.1794 0.6570 0.6570 0.6507 0.6507 0.6134 0.6134 0.6309 0.6309
0.4754 0.5437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.70646892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49227135
PAW double counting = 7247.39072971 -7245.74639856
entropy T*S EENTRO = 0.03338703
eigenvalues EBANDS = -1016.41469301
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97555261 eV
energy without entropy = -184.00893964 energy(sigma->0) = -183.98668162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.2736837E-02 (-0.8868071E-03)
number of electron 86.0000017 magnetization -2.2146905
augmentation part 4.1444766 magnetization -0.5510435
Broyden mixing:
rms(total) = 0.14028E+00 rms(broyden)= 0.14023E+00
rms(prec ) = 0.15014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
4.7172 4.7172 2.5929 3.3165 3.3165 2.0912 2.0912 2.0086 2.0086 0.7201
1.3113 1.3113 1.0461 1.0461 1.2094 0.8014 0.8014 0.9347 0.9347 0.9765
0.9765 0.1794 0.6507 0.6507 0.6537 0.6537 0.6198 0.6198 0.5839 0.5839
0.5703 0.5703 0.4767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.75266254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49666970
PAW double counting = 7247.43979755 -7245.79586289
entropy T*S EENTRO = 0.03437904
eigenvalues EBANDS = -1016.37075643
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97281578 eV
energy without entropy = -184.00719481 energy(sigma->0) = -183.98427546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.4176182E-04 (-0.5635029E-03)
number of electron 86.0000017 magnetization -2.2145012
augmentation part 4.1443764 magnetization -0.5541893
Broyden mixing:
rms(total) = 0.15042E+00 rms(broyden)= 0.15036E+00
rms(prec ) = 0.16265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3572
4.7659 4.7659 2.6586 3.3062 3.3062 2.1088 2.1088 2.0113 2.0113 0.7201
1.3016 1.3016 1.0835 1.0835 1.2196 0.8014 0.8014 0.9336 0.9336 0.9690
0.9690 0.1794 0.5882 0.5882 0.6420 0.6420 0.6199 0.6199 0.5965 0.5965
0.4779 0.5440 0.5440 0.3462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.76668820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.50063162
PAW double counting = 7248.19483221 -7246.55086077
entropy T*S EENTRO = 0.03776184
eigenvalues EBANDS = -1016.36415404
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97285754 eV
energy without entropy = -184.01061938 energy(sigma->0) = -183.98544482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.2444509E-04 (-0.7329363E-04)
number of electron 86.0000017 magnetization -2.2138315
augmentation part 4.1443727 magnetization -0.5542899
Broyden mixing:
rms(total) = 0.15246E+00 rms(broyden)= 0.15244E+00
rms(prec ) = 0.16528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
4.6090 4.6090 3.7090 2.1351 3.0083 2.0399 2.0399 1.5000 1.9752 1.9752
0.7199 1.3019 1.3019 1.3113 1.0493 1.0493 0.8015 0.8015 0.9752 0.9752
0.8906 0.8906 0.1794 0.7280 0.7280 0.6306 0.6306 0.6252 0.6252 0.6106
0.6106 0.6220 0.6220 0.4756 0.5275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.76805864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.50181326
PAW double counting = 7248.32687806 -7246.68308328
entropy T*S EENTRO = 0.03851734
eigenvalues EBANDS = -1016.36451961
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97283309 eV
energy without entropy = -184.01135044 energy(sigma->0) = -183.98567221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1495282E-03 (-0.1202983E-04)
number of electron 86.0000017 magnetization -2.2251944
augmentation part 4.1443883 magnetization -0.5652578
Broyden mixing:
rms(total) = 0.15055E+00 rms(broyden)= 0.15055E+00
rms(prec ) = 0.16315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3700
4.0385 4.0385 2.9849 2.9849 3.3959 3.3959 2.0098 2.0098 2.0530 2.0530
0.7200 1.2928 1.2928 1.3810 1.0620 1.0620 0.8015 0.8015 1.0061 1.0061
0.7877 0.7877 0.8631 0.8631 0.1794 0.6549 0.6549 0.6359 0.6359 0.6145
0.6145 0.6224 0.6224 0.5361 0.4756 0.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3680.22011390
-Hartree energ DENC = -6856.76482400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.50095346
PAW double counting = 7248.23877069 -7246.59482114
entropy T*S EENTRO = 0.03826086
eigenvalues EBANDS = -1016.36694227
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.97298262 eV
energy without entropy = -184.01124348 energy(sigma->0) = -183.98573624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------