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 2025.05.09 23:48:34
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 = 60
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 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
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 B 06Sep2000
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-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 B 06Sep2000 :
energy of atom 4 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: 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 0.213 0.548 0.709- 9 1.50 3 1.66 7 1.87 6 1.88
2 0.424 0.521 0.645- 3 1.65 4 1.88 5 1.89 8 1.99
3 0.321 0.569 0.675- 2 1.65 1 1.66
4 0.432 0.466 0.465- 12 1.10 10 1.10 11 1.10 2 1.88
5 0.499 0.669 0.681- 15 1.10 14 1.10 13 1.10 2 1.89
6 0.186 0.366 0.728- 17 1.10 16 1.10 18 1.10 1 1.88
7 0.147 0.628 0.571- 20 1.10 19 1.10 21 1.10 1 1.87
8 0.462 0.374 0.765- 23 1.22 22 1.29 2 1.99
9 0.194 0.619 0.837- 1 1.50
10 0.501 0.440 0.440- 4 1.10
11 0.410 0.547 0.397- 4 1.10
12 0.390 0.378 0.447- 4 1.10
13 0.481 0.753 0.615- 5 1.10
14 0.569 0.641 0.663- 5 1.10
15 0.492 0.701 0.785- 5 1.10
16 0.115 0.353 0.751- 6 1.10
17 0.225 0.321 0.809- 6 1.10
18 0.200 0.310 0.635- 6 1.10
19 0.157 0.576 0.475- 7 1.10
20 0.166 0.733 0.558- 7 1.10
21 0.075 0.624 0.594- 7 1.10
22 0.541 0.350 0.720- 8 1.29
23 0.408 0.284 0.784- 8 1.22
24 0.563 0.430 0.869-
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.213019820 0.548413450 0.708599620
0.423899640 0.521041700 0.644959490
0.320879560 0.568950590 0.675368030
0.431927500 0.466114300 0.465335240
0.499037740 0.668702460 0.680743360
0.185990670 0.366319690 0.727592150
0.146698260 0.627505230 0.571020170
0.461920710 0.373630500 0.765215480
0.194219400 0.619197210 0.837431400
0.501109260 0.439911160 0.439739760
0.409737850 0.546663760 0.397476070
0.390241880 0.377761120 0.446551030
0.481224450 0.752907850 0.615128100
0.568953770 0.640887110 0.663214430
0.492009090 0.700511280 0.785308300
0.114778870 0.353067950 0.750899290
0.224882730 0.321026710 0.809153480
0.200316920 0.310320430 0.635171010
0.157357420 0.575672530 0.475250590
0.165594870 0.732963710 0.557975460
0.074993420 0.623950730 0.594237210
0.541104460 0.349655340 0.719863230
0.407580040 0.284280380 0.783680480
0.562888450 0.430405890 0.868614150
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 39
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 1 16
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = 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. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 49.0000 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 = 0.64E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 62.50 421.77
Fermi-wavevector in a.u.,A,eV,Ry = 0.523331 0.988952 3.726300 0.273875
Thomas-Fermi vector in A = 1.542560
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 14
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.21301982 0.54841345 0.70859962
0.42389964 0.52104170 0.64495949
0.32087956 0.56895059 0.67536803
0.43192750 0.46611430 0.46533524
0.49903774 0.66870246 0.68074336
0.18599067 0.36631969 0.72759215
0.14669826 0.62750523 0.57102017
0.46192071 0.37363050 0.76521548
0.19421940 0.61919721 0.83743140
0.50110926 0.43991116 0.43973976
0.40973785 0.54666376 0.39747607
0.39024188 0.37776112 0.44655103
0.48122445 0.75290785 0.61512810
0.56895377 0.64088711 0.66321443
0.49200909 0.70051128 0.78530830
0.11477887 0.35306795 0.75089929
0.22488273 0.32102671 0.80915348
0.20031692 0.31032043 0.63517101
0.15735742 0.57567253 0.47525059
0.16559487 0.73296371 0.55797546
0.07499342 0.62395073 0.59423721
0.54110446 0.34965534 0.71986323
0.40758004 0.28428038 0.78368048
0.56288845 0.43040589 0.86861415
position of ions in cartesian coordinates (Angst):
3.19529730 5.48413450 7.08599620
6.35849460 5.21041700 6.44959490
4.81319340 5.68950590 6.75368030
6.47891250 4.66114300 4.65335240
7.48556610 6.68702460 6.80743360
2.78986005 3.66319690 7.27592150
2.20047390 6.27505230 5.71020170
6.92881065 3.73630500 7.65215480
2.91329100 6.19197210 8.37431400
7.51663890 4.39911160 4.39739760
6.14606775 5.46663760 3.97476070
5.85362820 3.77761120 4.46551030
7.21836675 7.52907850 6.15128100
8.53430655 6.40887110 6.63214430
7.38013635 7.00511280 7.85308300
1.72168305 3.53067950 7.50899290
3.37324095 3.21026710 8.09153480
3.00475380 3.10320430 6.35171010
2.36036130 5.75672530 4.75250590
2.48392305 7.32963710 5.57975460
1.12490130 6.23950730 5.94237210
8.11656690 3.49655340 7.19863230
6.11370060 2.84280380 7.83680480
8.44332675 4.30405890 8.68614150
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 126080. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2013. kBytes
fftplans : 19239. kBytes
grid : 51955. kBytes
one-center: 73. kBytes
wavefun : 22800. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 49.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1428
Maximum index for augmentation-charges 1434 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.2905177E+03 (-0.1255605E+04)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2564.36139501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80509166
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.02466405
eigenvalues EBANDS = -307.02052747
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.51773987 eV
energy without entropy = 290.54240392 energy(sigma->0) = 290.52596122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3339864E+03 (-0.3253447E+03)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2564.36139501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80509166
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = 0.01221619
eigenvalues EBANDS = -641.04377587
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.46862829 eV
energy without entropy = -43.48084448 energy(sigma->0) = -43.47270035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8478181E+02 (-0.8432048E+02)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2564.36139501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80509166
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05494812
eigenvalues EBANDS = -725.75842363
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.25044035 eV
energy without entropy = -128.19549224 energy(sigma->0) = -128.23212431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.5150351E+01 (-0.5134774E+01)
number of electron 49.0000000 magnetization
augmentation part 49.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2564.36139501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80509166
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641007
eigenvalues EBANDS = -730.90731263
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.40079131 eV
energy without entropy = -133.34438124 energy(sigma->0) = -133.38198795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1587831E+00 (-0.1587077E+00)
number of electron 48.9999994 magnetization
augmentation part 1.3008568 magnetization
Broyden mixing:
rms(total) = 0.21220E+01 rms(broyden)= 0.21213E+01
rms(prec ) = 0.25003E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2564.36139501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.80509166
PAW double counting = 1034.52956612 -1002.70602097
entropy T*S EENTRO = -0.05641715
eigenvalues EBANDS = -731.06608866
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.55957442 eV
energy without entropy = -133.50315727 energy(sigma->0) = -133.54076871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 399
total energy-change (2. order) : 0.1401698E+02 (-0.3813874E+01)
number of electron 48.9999996 magnetization
augmentation part 1.0024256 magnetization
Broyden mixing:
rms(total) = 0.10281E+01 rms(broyden)= 0.10278E+01
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
1.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2669.30277560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.90827449
PAW double counting = 2055.71829592 -2024.97981939
entropy T*S EENTRO = -0.05589422
eigenvalues EBANDS = -617.12636530
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.54259452 eV
energy without entropy = -119.48670030 energy(sigma->0) = -119.52396311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) : 0.1543528E+01 (-0.6027266E+00)
number of electron 48.9999997 magnetization
augmentation part 0.9287507 magnetization
Broyden mixing:
rms(total) = 0.53500E+00 rms(broyden)= 0.53486E+00
rms(prec ) = 0.59265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4259
1.4259 1.4259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2716.21230847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.03510350
PAW double counting = 3221.31224912 -3190.77974550
entropy T*S EENTRO = -0.03944843
eigenvalues EBANDS = -571.61060613
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.99906632 eV
energy without entropy = -117.95961789 energy(sigma->0) = -117.98591685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) : 0.4707107E+00 (-0.2038646E+00)
number of electron 48.9999996 magnetization
augmentation part 0.9638794 magnetization
Broyden mixing:
rms(total) = 0.23108E+00 rms(broyden)= 0.23098E+00
rms(prec ) = 0.30069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
2.0847 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2733.85876476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.55619846
PAW double counting = 3774.48012300 -3743.89224239
entropy T*S EENTRO = -0.05548019
eigenvalues EBANDS = -555.05387930
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.52835560 eV
energy without entropy = -117.47287541 energy(sigma->0) = -117.50986220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) : 0.2124401E+00 (-0.1044393E+00)
number of electron 48.9999997 magnetization
augmentation part 0.9420649 magnetization
Broyden mixing:
rms(total) = 0.10598E+00 rms(broyden)= 0.10583E+00
rms(prec ) = 0.14603E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.2838 1.1040 1.1040 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2751.56404321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.53678586
PAW double counting = 4047.61483679 -4017.09179644
entropy T*S EENTRO = -0.03290041
eigenvalues EBANDS = -538.07448765
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.31591546 eV
energy without entropy = -117.28301505 energy(sigma->0) = -117.30494866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) : 0.4210069E-01 (-0.1976841E-01)
number of electron 48.9999997 magnetization
augmentation part 0.9392146 magnetization
Broyden mixing:
rms(total) = 0.50033E-01 rms(broyden)= 0.50002E-01
rms(prec ) = 0.80877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.2201 1.3531 0.9133 0.9133 0.5039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2758.48725214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.94671802
PAW double counting = 4126.11131590 -4095.57983905
entropy T*S EENTRO = -0.03335618
eigenvalues EBANDS = -531.52709092
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.27381477 eV
energy without entropy = -117.24045859 energy(sigma->0) = -117.26269605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 390
total energy-change (2. order) : 0.8185599E-02 (-0.1573757E-02)
number of electron 48.9999997 magnetization
augmentation part 0.9411287 magnetization
Broyden mixing:
rms(total) = 0.30022E-01 rms(broyden)= 0.30020E-01
rms(prec ) = 0.56947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4469
2.5387 2.5387 1.0820 1.0038 1.0038 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2761.40332440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.00467236
PAW double counting = 4109.05481071 -4078.50224977
entropy T*S EENTRO = -0.03125519
eigenvalues EBANDS = -528.68397248
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.26562918 eV
energy without entropy = -117.23437399 energy(sigma->0) = -117.25521078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.3088543E-02 (-0.4164740E-02)
number of electron 48.9999997 magnetization
augmentation part 0.9402886 magnetization
Broyden mixing:
rms(total) = 0.34345E-01 rms(broyden)= 0.34325E-01
rms(prec ) = 0.48667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
2.5864 2.5864 1.0258 1.0258 0.9237 0.9237 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2770.69307977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.25446141
PAW double counting = 4067.49771670 -4036.91000834
entropy T*S EENTRO = -0.03257999
eigenvalues EBANDS = -519.67474022
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.26254063 eV
energy without entropy = -117.22996064 energy(sigma->0) = -117.25168064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 378
total energy-change (2. order) :-0.9936123E-03 (-0.1892499E-02)
number of electron 48.9999997 magnetization
augmentation part 0.9415162 magnetization
Broyden mixing:
rms(total) = 0.15767E-01 rms(broyden)= 0.15741E-01
rms(prec ) = 0.25734E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.9648 2.5017 1.1372 1.1372 0.9919 0.9919 0.5471 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2771.59976776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.28107806
PAW double counting = 4066.87761738 -4036.28903601
entropy T*S EENTRO = -0.03114800
eigenvalues EBANDS = -518.79796751
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.26353424 eV
energy without entropy = -117.23238625 energy(sigma->0) = -117.25315158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.4219512E-02 (-0.7676135E-03)
number of electron 48.9999997 magnetization
augmentation part 0.9385953 magnetization
Broyden mixing:
rms(total) = 0.13684E-01 rms(broyden)= 0.13674E-01
rms(prec ) = 0.20988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4384
3.3601 2.5892 1.5261 1.3872 0.9940 0.9940 0.9569 0.5689 0.5689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2774.16523232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34198899
PAW double counting = 4070.97115035 -4040.38330982
entropy T*S EENTRO = -0.03114999
eigenvalues EBANDS = -516.29689056
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.26775376 eV
energy without entropy = -117.23660377 energy(sigma->0) = -117.25737043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4737612E-02 (-0.5085780E-03)
number of electron 48.9999997 magnetization
augmentation part 0.9393230 magnetization
Broyden mixing:
rms(total) = 0.74263E-02 rms(broyden)= 0.74129E-02
rms(prec ) = 0.11446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4739
3.9459 2.4607 2.0165 1.0280 1.0280 1.1111 1.1111 0.9201 0.5588 0.5588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2775.43199660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34778389
PAW double counting = 4067.39213661 -4036.80361545
entropy T*S EENTRO = -0.03095195
eigenvalues EBANDS = -515.04153746
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.27249137 eV
energy without entropy = -117.24153942 energy(sigma->0) = -117.26217405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 369
total energy-change (2. order) :-0.2525906E-02 (-0.1004474E-03)
number of electron 48.9999997 magnetization
augmentation part 0.9389957 magnetization
Broyden mixing:
rms(total) = 0.42753E-02 rms(broyden)= 0.42734E-02
rms(prec ) = 0.71477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
5.3584 2.6575 2.2747 1.2346 1.2346 1.2688 1.0277 1.0277 0.9226 0.5552
0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.16378282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.35654680
PAW double counting = 4066.79461236 -4036.20736833
entropy T*S EENTRO = -0.03095647
eigenvalues EBANDS = -514.31975840
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.27501727 eV
energy without entropy = -117.24406080 energy(sigma->0) = -117.26469845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 333
total energy-change (2. order) :-0.4255749E-02 (-0.9464670E-04)
number of electron 48.9999997 magnetization
augmentation part 0.9395427 magnetization
Broyden mixing:
rms(total) = 0.49763E-02 rms(broyden)= 0.49725E-02
rms(prec ) = 0.69601E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6552
5.6045 2.7443 2.4326 1.6285 1.2104 1.2104 1.0312 1.0312 0.9330 0.9330
0.5517 0.5517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.61737282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34784147
PAW double counting = 4063.54787151 -4032.96105521
entropy T*S EENTRO = -0.03094783
eigenvalues EBANDS = -513.86129973
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.27927302 eV
energy without entropy = -117.24832519 energy(sigma->0) = -117.26895708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 357
total energy-change (2. order) :-0.2218431E-02 (-0.6578289E-04)
number of electron 48.9999997 magnetization
augmentation part 0.9393026 magnetization
Broyden mixing:
rms(total) = 0.20236E-02 rms(broyden)= 0.20179E-02
rms(prec ) = 0.30634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7348
6.3843 3.0868 2.4568 1.7170 1.4149 1.2720 1.2720 1.0440 1.0440 0.8784
0.8784 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.74089358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34505637
PAW double counting = 4065.29421643 -4034.70754639
entropy T*S EENTRO = -0.03097362
eigenvalues EBANDS = -513.73704025
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28149145 eV
energy without entropy = -117.25051784 energy(sigma->0) = -117.27116692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.1119283E-02 (-0.1138205E-04)
number of electron 48.9999997 magnetization
augmentation part 0.9394081 magnetization
Broyden mixing:
rms(total) = 0.11985E-02 rms(broyden)= 0.11984E-02
rms(prec ) = 0.17750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
6.6121 3.5286 2.2987 2.2987 1.3012 1.3012 1.3302 1.3302 1.0422 1.0422
0.9410 0.9043 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.75633333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34174139
PAW double counting = 4066.01015993 -4035.42286121
entropy T*S EENTRO = -0.03096526
eigenvalues EBANDS = -513.72004185
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28261074 eV
energy without entropy = -117.25164548 energy(sigma->0) = -117.27228898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.7108120E-03 (-0.7422153E-05)
number of electron 48.9999997 magnetization
augmentation part 0.9393560 magnetization
Broyden mixing:
rms(total) = 0.39418E-03 rms(broyden)= 0.39368E-03
rms(prec ) = 0.68351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8774
7.2691 4.3251 2.5048 2.5048 1.4819 1.4819 1.2880 1.2880 1.0498 1.0498
0.9722 0.9722 0.8700 0.5518 0.5518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.75829657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34076450
PAW double counting = 4066.80392964 -4036.21650921
entropy T*S EENTRO = -0.03096296
eigenvalues EBANDS = -513.71793654
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28332155 eV
energy without entropy = -117.25235859 energy(sigma->0) = -117.27300056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 306
total energy-change (2. order) :-0.1932075E-03 (-0.1276967E-05)
number of electron 48.9999997 magnetization
augmentation part 0.9392736 magnetization
Broyden mixing:
rms(total) = 0.49397E-03 rms(broyden)= 0.49383E-03
rms(prec ) = 0.65777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8924
7.4146 4.6676 2.5512 2.5512 1.5702 1.4997 1.4997 1.2151 1.2151 1.0573
1.0573 1.0264 0.9418 0.9073 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.76788478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34051856
PAW double counting = 4066.68424166 -4036.09686847
entropy T*S EENTRO = -0.03096443
eigenvalues EBANDS = -513.70824689
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28351476 eV
energy without entropy = -117.25255033 energy(sigma->0) = -117.27319328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9147865E-04 (-0.6981488E-06)
number of electron 48.9999997 magnetization
augmentation part 0.9393424 magnetization
Broyden mixing:
rms(total) = 0.19397E-03 rms(broyden)= 0.19306E-03
rms(prec ) = 0.28691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9369
7.7103 5.2421 2.7194 2.7194 1.7082 1.7082 1.3227 1.3227 1.3572 1.0639
1.0639 1.0651 0.9744 0.9744 0.8725 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.76877472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34037277
PAW double counting = 4066.24303981 -4035.65559942
entropy T*S EENTRO = -0.03096232
eigenvalues EBANDS = -513.70737194
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28360623 eV
energy without entropy = -117.25264392 energy(sigma->0) = -117.27328546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 279
total energy-change (2. order) :-0.4683061E-04 (-0.2885327E-06)
number of electron 48.9999997 magnetization
augmentation part 0.9393647 magnetization
Broyden mixing:
rms(total) = 0.21938E-03 rms(broyden)= 0.21929E-03
rms(prec ) = 0.27900E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9412
7.9084 5.4926 3.0229 2.5257 2.1350 1.5180 1.3539 1.3539 1.3886 1.1190
1.1190 1.0391 1.0391 0.9982 0.9118 0.9118 0.5519 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.01222606
Ewald energy TEWEN = 1522.55345806
-Hartree energ DENC = -2776.76850733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.34023014
PAW double counting = 4065.97040164 -4035.38300283
entropy T*S EENTRO = -0.03096133
eigenvalues EBANDS = -513.70750295
atomic energy EATOM = 1497.73000548
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.28365307 eV
energy without entropy = -117.25269174 energy(sigma->0) = -117.27333262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------