vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.28 21:06:00
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 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 0.271 0.495 0.577- 5 1.61 10 1.70 2 1.74 6 1.82 4 2.20
2 0.343 0.633 0.516- 1 1.74
3 0.410 0.508 0.797-
4 0.296 0.327 0.717- 8 1.51 1 2.20
5 0.252 0.534 0.731- 1 1.61
6 0.193 0.643 0.527- 1 1.82
7 0.580 0.454 0.902-
8 0.326 0.260 0.586- 16 1.05 18 1.13 17 1.15 4 1.51
9 0.231 0.682 0.004-
10 0.147 0.474 0.496- 1 1.70
11 0.135 0.718 0.675-
12 0.243 0.739 0.406-
13 0.463 0.291 0.889-
14 0.790 0.683 0.861-
15 0.504 0.571 0.997-
16 0.270 0.179 0.596- 8 1.05
17 0.305 0.336 0.503- 8 1.15
18 0.419 0.252 0.606- 8 1.13
19 0.347 0.668 0.105-
20 0.229 0.916 0.916-
21 0.113 0.576 0.096-
22 0.629 0.579 0.792-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.2000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 12.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1200.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.270612860 0.494999580 0.576674950
0.343451390 0.632731160 0.516317780
0.410199080 0.507851790 0.796655110
0.295920640 0.327307610 0.716549920
0.251795500 0.533782080 0.731339030
0.192993080 0.642978400 0.526787650
0.580068390 0.454185460 0.902295950
0.326146260 0.260187000 0.586160940
0.231135300 0.681618550 0.003684450
0.146732020 0.473837270 0.496436300
0.135355370 0.717526410 0.674572580
0.243385320 0.739445100 0.405991680
0.462535800 0.291295650 0.888846480
0.790087920 0.683499230 0.861328760
0.503836670 0.570716560 0.996575740
0.270472060 0.179245890 0.595613900
0.305056920 0.335993420 0.503445030
0.418812760 0.252230200 0.606484110
0.347292650 0.667623040 0.105473090
0.228681330 0.916317030 0.916087300
0.113392470 0.576487780 0.095792860
0.629014040 0.579228950 0.791736420
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
----------------------------------------------------------------------------------------
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.041667 0.050000 0.000000 1.000000
0.041667 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
0.041667 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 42
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 150000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 120 NGYF= 100 NGZF= 100
support grid NGXF= 120 NGYF= 100 NGZF= 100
ions per type = 1 4 4 13
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 19.57 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
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 = 57.0000 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 = 0.60E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 54.55 368.09
Fermi-wavevector in a.u.,A,eV,Ry = 0.592888 1.120396 4.782669 0.351516
Thomas-Fermi vector in A = 1.641876
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 13
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 : 1200.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
12.000000000 10.000000000 10.000000000 0.083333333 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.04166667 0.05000000 0.00000000 0.125
0.04166667 0.00000000 0.05000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.04166667 0.05000000 0.05000000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.27061286 0.49499958 0.57667495
0.34345139 0.63273116 0.51631778
0.41019908 0.50785179 0.79665511
0.29592064 0.32730761 0.71654992
0.25179550 0.53378208 0.73133903
0.19299308 0.64297840 0.52678765
0.58006839 0.45418546 0.90229595
0.32614626 0.26018700 0.58616094
0.23113530 0.68161855 0.00368445
0.14673202 0.47383727 0.49643630
0.13535537 0.71752641 0.67457258
0.24338532 0.73944510 0.40599168
0.46253580 0.29129565 0.88884648
0.79008792 0.68349923 0.86132876
0.50383667 0.57071656 0.99657574
0.27047206 0.17924589 0.59561390
0.30505692 0.33599342 0.50344503
0.41881276 0.25223020 0.60648411
0.34729265 0.66762304 0.10547309
0.22868133 0.91631703 0.91608730
0.11339247 0.57648778 0.09579286
0.62901404 0.57922895 0.79173642
position of ions in cartesian coordinates (Angst):
3.24735432 4.94999580 5.76674950
4.12141668 6.32731160 5.16317780
4.92238896 5.07851790 7.96655110
3.55104768 3.27307610 7.16549920
3.02154600 5.33782080 7.31339030
2.31591696 6.42978400 5.26787650
6.96082068 4.54185460 9.02295950
3.91375512 2.60187000 5.86160940
2.77362360 6.81618550 0.03684450
1.76078424 4.73837270 4.96436300
1.62426444 7.17526410 6.74572580
2.92062384 7.39445100 4.05991680
5.55042960 2.91295650 8.88846480
9.48105504 6.83499230 8.61328760
6.04604004 5.70716560 9.96575740
3.24566472 1.79245890 5.95613900
3.66068304 3.35993420 5.03445030
5.02575312 2.52230200 6.06484110
4.16751180 6.67623040 1.05473090
2.74417596 9.16317030 9.16087300
1.36070964 5.76487780 0.95792860
7.54816848 5.79228950 7.91736420
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 21811
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 21840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 21788
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 21788
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 21784
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 21784
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 21712
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 21760
maximum and minimum number of plane-waves per node : 21840 21712
maximum number of plane-waves: 21840
maximum index in each direction:
IXMAX= 19 IYMAX= 16 IZMAX= 16
IXMIN= -20 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 120912. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1862. kBytes
fftplans : 14303. kBytes
grid : 35296. kBytes
one-center: 67. kBytes
wavefun : 39384. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 33 NGZ = 33
(NGX =120 NGY =100 NGZ =100)
gives a total of 42471 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 57.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 1352 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.167
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.3837230E+03 (-0.1549040E+04)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3409.37611255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90724238
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01058637
eigenvalues EBANDS = -274.98315850
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 383.72302406 eV
energy without entropy = 383.73361043 energy(sigma->0) = 383.72655285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3516353E+03 (-0.3379184E+03)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3409.37611255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90724238
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.01116109
eigenvalues EBANDS = -626.61790107
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 32.08770678 eV
energy without entropy = 32.09886787 energy(sigma->0) = 32.09142714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1029332E+03 (-0.9485606E+02)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3409.37611255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90724238
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03080977
eigenvalues EBANDS = -729.53141397
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.84545481 eV
energy without entropy = -70.81464503 energy(sigma->0) = -70.83518488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.9892063E+01 (-0.9410376E+01)
number of electron 57.0000000 magnetization
augmentation part 57.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3409.37611255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90724238
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03923992
eigenvalues EBANDS = -739.41504663
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.73751762 eV
energy without entropy = -80.69827770 energy(sigma->0) = -80.72443764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) :-0.3824512E+00 (-0.3776229E+00)
number of electron 56.9999881 magnetization
augmentation part 3.1928236 magnetization
Broyden mixing:
rms(total) = 0.21316E+01 rms(broyden)= 0.21290E+01
rms(prec ) = 0.29195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3409.37611255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.90724238
PAW double counting = 1936.15224937 -1928.14668463
entropy T*S EENTRO = -0.03889103
eigenvalues EBANDS = -739.79784674
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.11996884 eV
energy without entropy = -81.08107781 energy(sigma->0) = -81.10700516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1411559E+02 (-0.6905168E+01)
number of electron 56.9999935 magnetization
augmentation part 1.1411941 magnetization
Broyden mixing:
rms(total) = 0.35703E+01 rms(broyden)= 0.35668E+01
rms(prec ) = 0.51435E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
0.3506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3557.16023187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.56535032
PAW double counting = 2602.65222866 -2595.93959104
entropy T*S EENTRO = -0.03521711
eigenvalues EBANDS = -610.49816896
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23555562 eV
energy without entropy = -95.20033851 energy(sigma->0) = -95.22381659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) : 0.2206249E+02 (-0.4840346E+01)
number of electron 56.9999896 magnetization
augmentation part 2.3466321 magnetization
Broyden mixing:
rms(total) = 0.12851E+01 rms(broyden)= 0.12800E+01
rms(prec ) = 0.17548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
0.5238 0.2921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3493.36052683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.77642362
PAW double counting = 2628.50957411 -2621.06944318
entropy T*S EENTRO = -0.03027261
eigenvalues EBANDS = -651.17889243
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.17306295 eV
energy without entropy = -73.14279034 energy(sigma->0) = -73.16297208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) : 0.1221611E+01 (-0.6462690E+00)
number of electron 56.9999882 magnetization
augmentation part 2.2050354 magnetization
Broyden mixing:
rms(total) = 0.10701E+01 rms(broyden)= 0.10626E+01
rms(prec ) = 0.13986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5065
0.9244 0.3906 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3490.82371272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.77608706
PAW double counting = 2760.58352500 -2752.98896480
entropy T*S EENTRO = -0.03244325
eigenvalues EBANDS = -652.64601735
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.95145169 eV
energy without entropy = -71.91900844 energy(sigma->0) = -71.94063727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1166801E+00 (-0.6443986E+00)
number of electron 56.9999899 magnetization
augmentation part 2.4189006 magnetization
Broyden mixing:
rms(total) = 0.94078E+00 rms(broyden)= 0.93392E+00
rms(prec ) = 0.13265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5676
1.3076 0.4625 0.3309 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3496.27757653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 177.91666013
PAW double counting = 2936.11222257 -2928.37083622
entropy T*S EENTRO = -0.03965184
eigenvalues EBANDS = -647.35566411
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.83477163 eV
energy without entropy = -71.79511978 energy(sigma->0) = -71.82155435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.3198740E+00 (-0.5223224E+00)
number of electron 56.9999902 magnetization
augmentation part 2.2485532 magnetization
Broyden mixing:
rms(total) = 0.63470E+00 rms(broyden)= 0.63118E+00
rms(prec ) = 0.95515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
1.6388 0.7748 0.3408 0.2323 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3502.33665147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.22795968
PAW double counting = 3107.33384545 -3099.50251228
entropy T*S EENTRO = -0.06688960
eigenvalues EBANDS = -641.35072373
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.51489758 eV
energy without entropy = -71.44800798 energy(sigma->0) = -71.49260105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.2759671E+00 (-0.1472688E+00)
number of electron 56.9999885 magnetization
augmentation part 2.4155790 magnetization
Broyden mixing:
rms(total) = 0.50351E+00 rms(broyden)= 0.50008E+00
rms(prec ) = 0.72622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6436
2.0044 0.6537 0.5446 0.2839 0.2059 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3506.32512997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.49395731
PAW double counting = 3244.43594490 -3236.51571072
entropy T*S EENTRO = -0.11280758
eigenvalues EBANDS = -637.39525881
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.23893051 eV
energy without entropy = -71.12612292 energy(sigma->0) = -71.20132798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1484012E-01 (-0.1103607E+00)
number of electron 56.9999906 magnetization
augmentation part 2.0938732 magnetization
Broyden mixing:
rms(total) = 0.58368E+00 rms(broyden)= 0.57850E+00
rms(prec ) = 0.85752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.0983 0.9329 0.4664 0.3948 0.1634 0.2071 0.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3514.21546672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.77416339
PAW double counting = 3353.43655885 -3345.48510107
entropy T*S EENTRO = -0.08104795
eigenvalues EBANDS = -629.83327126
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.22409039 eV
energy without entropy = -71.14304244 energy(sigma->0) = -71.19707440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) : 0.1479678E+00 (-0.8103672E-01)
number of electron 56.9999893 magnetization
augmentation part 2.2757640 magnetization
Broyden mixing:
rms(total) = 0.17691E+00 rms(broyden)= 0.17284E+00
rms(prec ) = 0.23781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6609
2.2377 0.9477 0.6202 0.6202 0.3145 0.2199 0.1672 0.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3512.82497272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.78822787
PAW double counting = 3379.19594719 -3371.18922123
entropy T*S EENTRO = -0.14458843
eigenvalues EBANDS = -631.08158966
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.07612261 eV
energy without entropy = -70.93153417 energy(sigma->0) = -71.02792646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.4832181E-01 (-0.2172285E-01)
number of electron 56.9999898 magnetization
augmentation part 2.3233571 magnetization
Broyden mixing:
rms(total) = 0.30741E+00 rms(broyden)= 0.30610E+00
rms(prec ) = 0.44406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6216
2.2643 0.9674 0.7642 0.5610 0.3144 0.2176 0.1796 0.1632 0.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3514.17815886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.81961189
PAW double counting = 3403.44438686 -3395.40613890
entropy T*S EENTRO = -0.12514505
eigenvalues EBANDS = -629.85907473
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.12444442 eV
energy without entropy = -70.99929937 energy(sigma->0) = -71.08272940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4353678E-01 (-0.7524645E-02)
number of electron 56.9999894 magnetization
augmentation part 2.3349541 magnetization
Broyden mixing:
rms(total) = 0.18571E+00 rms(broyden)= 0.18548E+00
rms(prec ) = 0.26861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.2225 1.0026 1.0026 0.5596 0.5164 0.3208 0.2294 0.1886 0.1648 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3514.97914819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.83226924
PAW double counting = 3408.13487234 -3400.08316300
entropy T*S EENTRO = -0.15233843
eigenvalues EBANDS = -629.01347398
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08090764 eV
energy without entropy = -70.92856921 energy(sigma->0) = -71.03012816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.1540258E-02 (-0.1375888E-01)
number of electron 56.9999897 magnetization
augmentation part 2.2174596 magnetization
Broyden mixing:
rms(total) = 0.15515E+00 rms(broyden)= 0.15272E+00
rms(prec ) = 0.22409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6294
2.2499 1.0365 1.0365 0.8038 0.4681 0.3439 0.2428 0.2428 0.1670 0.1670
0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3516.87833643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.88788686
PAW double counting = 3404.89613640 -3396.85032968
entropy T*S EENTRO = -0.13737037
eigenvalues EBANDS = -627.18050906
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08244790 eV
energy without entropy = -70.94507753 energy(sigma->0) = -71.03665778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.2134358E-02 (-0.2093995E-02)
number of electron 56.9999897 magnetization
augmentation part 2.2458499 magnetization
Broyden mixing:
rms(total) = 0.97739E-01 rms(broyden)= 0.97644E-01
rms(prec ) = 0.13598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
2.1898 1.6527 1.0991 0.8136 0.6057 0.3657 0.3657 0.2501 0.2501 0.1758
0.1657 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3517.51059932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.90085041
PAW double counting = 3404.95423806 -3396.89857422
entropy T*S EENTRO = -0.14707114
eigenvalues EBANDS = -626.56350042
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08458226 eV
energy without entropy = -70.93751111 energy(sigma->0) = -71.03555854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.6804572E-03 (-0.1438633E-02)
number of electron 56.9999898 magnetization
augmentation part 2.2314590 magnetization
Broyden mixing:
rms(total) = 0.10044E+00 rms(broyden)= 0.10037E+00
rms(prec ) = 0.15062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7334
2.3120 2.3120 1.0191 1.0191 0.5842 0.5842 0.3586 0.3586 0.2395 0.2395
0.1659 0.1659 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3519.38027347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.94141774
PAW double counting = 3401.52731850 -3393.46367505
entropy T*S EENTRO = -0.14571239
eigenvalues EBANDS = -624.74441241
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08526271 eV
energy without entropy = -70.93955032 energy(sigma->0) = -71.03669192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.4832086E-04 (-0.4770331E-02)
number of electron 56.9999895 magnetization
augmentation part 2.2934712 magnetization
Broyden mixing:
rms(total) = 0.69300E-01 rms(broyden)= 0.68002E-01
rms(prec ) = 0.99501E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
2.3996 2.3996 1.0363 1.0363 0.7345 0.5799 0.5189 0.3570 0.3570 0.2387
0.2387 0.1659 0.1659 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3519.66732505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.94195428
PAW double counting = 3396.44812046 -3388.36900968
entropy T*S EENTRO = -0.15219318
eigenvalues EBANDS = -624.46693224
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08531103 eV
energy without entropy = -70.93311786 energy(sigma->0) = -71.03457998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2919850E-02 (-0.8564754E-03)
number of electron 56.9999896 magnetization
augmentation part 2.2679918 magnetization
Broyden mixing:
rms(total) = 0.13036E-01 rms(broyden)= 0.12537E-01
rms(prec ) = 0.20551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7798
2.7359 2.2382 1.1591 1.1050 1.1050 0.6285 0.6163 0.4049 0.3602 0.3602
0.2383 0.2383 0.1659 0.1659 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3520.47852821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.95771902
PAW double counting = 3395.27843059 -3387.20066488
entropy T*S EENTRO = -0.15034429
eigenvalues EBANDS = -623.67491747
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.08823089 eV
energy without entropy = -70.93788660 energy(sigma->0) = -71.03811612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.2805202E-02 (-0.8299910E-04)
number of electron 56.9999896 magnetization
augmentation part 2.2632107 magnetization
Broyden mixing:
rms(total) = 0.17250E-01 rms(broyden)= 0.17190E-01
rms(prec ) = 0.26747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8269
3.3326 2.2777 1.6019 0.9610 0.9142 0.9142 0.5606 0.5606 0.3979 0.3627
0.3627 0.2385 0.2385 0.1659 0.1659 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3521.24318002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97440223
PAW double counting = 3394.87892093 -3386.80192663
entropy T*S EENTRO = -0.15003346
eigenvalues EBANDS = -622.92929351
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.09103609 eV
energy without entropy = -70.94100263 energy(sigma->0) = -71.04102493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1723987E-02 (-0.2099475E-03)
number of electron 56.9999896 magnetization
augmentation part 2.2756465 magnetization
Broyden mixing:
rms(total) = 0.22900E-01 rms(broyden)= 0.22727E-01
rms(prec ) = 0.32692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9215
4.2782 2.4509 1.8019 1.1062 1.1062 0.9387 0.7286 0.5746 0.5683 0.4175
0.3553 0.3553 0.2385 0.2385 0.1659 0.1659 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3521.60505040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97660865
PAW double counting = 3393.22602467 -3385.14789624
entropy T*S EENTRO = -0.15117253
eigenvalues EBANDS = -622.57134859
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.09276007 eV
energy without entropy = -70.94158755 energy(sigma->0) = -71.04236923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1597208E-02 (-0.1562879E-03)
number of electron 56.9999896 magnetization
augmentation part 2.2649648 magnetization
Broyden mixing:
rms(total) = 0.12067E-01 rms(broyden)= 0.11855E-01
rms(prec ) = 0.17273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
4.8706 2.4836 1.9678 1.1670 0.9911 0.9911 0.9821 0.6497 0.5450 0.5450
0.4268 0.3543 0.3543 0.2385 0.2385 0.1659 0.1659 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3522.02814152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.98071407
PAW double counting = 3392.70833261 -3384.63258039
entropy T*S EENTRO = -0.14962958
eigenvalues EBANDS = -622.15312684
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.09435728 eV
energy without entropy = -70.94472770 energy(sigma->0) = -71.04448075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.8221630E-03 (-0.2785262E-04)
number of electron 56.9999896 magnetization
augmentation part 2.2683643 magnetization
Broyden mixing:
rms(total) = 0.22089E-02 rms(broyden)= 0.21214E-02
rms(prec ) = 0.35222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0485
5.6381 2.7422 2.3308 1.4842 1.0645 1.0645 0.9329 0.8690 0.5805 0.5805
0.5132 0.4279 0.3543 0.3543 0.2385 0.2385 0.1659 0.1659 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.20627656
Ewald energy TEWEN = 1293.12414731
-Hartree energ DENC = -3522.10940093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.97911807
PAW double counting = 3393.57192302 -3385.49610220
entropy T*S EENTRO = -0.15022903
eigenvalues EBANDS = -622.07056274
atomic energy EATOM = 2582.84965050
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.09517944 eV
energy without entropy = -70.94495041 energy(sigma->0) = -71.04510310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------